From f69bc96c12427d487ed141d753a0cd01db99090f Mon Sep 17 00:00:00 2001 From: Hyunwook Jung Date: Wed, 28 Jan 2026 12:12:23 +0100 Subject: [PATCH 01/15] change documentation --- docs/source/user_guide/benchmarks/nebs.rst | 36 ++++++++++++++++++++++ 1 file changed, 36 insertions(+) diff --git a/docs/source/user_guide/benchmarks/nebs.rst b/docs/source/user_guide/benchmarks/nebs.rst index e081babf1..ec9096d22 100644 --- a/docs/source/user_guide/benchmarks/nebs.rst +++ b/docs/source/user_guide/benchmarks/nebs.rst @@ -46,3 +46,39 @@ Reference data: * Manually taken from https://doi.org/10.1149/1.1633511. * Meta-GGA (Perdew-Wang) exchange correlation functional + + +Surface reaction +============ + +Summary +------- + +Performance in running NEB for surface reactions on multiple catalytic surfaces from OC20NEB dataset. + +Metrics +------- + +1. Convergence + +2. Reaction energy and activation barrier difference compared to DFT reference + +3. Sanity of NEB results (in terms of connectivity etc...) + +Computational cost +------------------ + +Medium: tests are likely to take several minutes to run on CPU. +Or Long: + +Data availability +----------------- + +Input structure: + +* OC20NEB dataset : https://dl.fbaipublicfiles.com/opencatalystproject/data/oc20neb/oc20neb_dft_trajectories_04_23_24.tar.gz + +Reference data: + +* Manually taken from https://doi.org/10.1021/acscatal.4c04272 +* GGA RPBE exchange correlation functional From c33a46e06e0100b22fd207dc1f1dc0e4f3395d8e Mon Sep 17 00:00:00 2001 From: Hyunwook Jung Date: Wed, 28 Jan 2026 18:17:42 +0100 Subject: [PATCH 02/15] make python file --- .../surface_reaction/calc_surface_reaction.py | 35 +++++++++++++++++++ 1 file changed, 35 insertions(+) create mode 100644 ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py new file mode 100644 index 000000000..47d4835ed --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -0,0 +1,35 @@ +"""Run calculations for Surface reaction tests.""" + +from __future__ import annotations + +from copy import copy +from pathlib import Path +from typing import Any + +from ase import units +from ase.io import read, write +import numpy as np +import pytest + +from ml_peg.calcs.utils.utils import download_s3_data +from ml_peg.models.get_models import load_models +from ml_peg.models.models import current_models + +MODELS = load_models(current_models) + +DATA_PATH = Path(__file__).parent / "data" +OUT_PATH = Path(__file__).parent / "outputs" + +# Unit conversion +EV_TO_KJ_PER_MOL = units.mol / units.kJ + +#@pytest.fixture(scope="module") +#def relaxed_structs() -> dict[str, Atoms]: + +structs = DATA_PATH.glob("*") +#print(list(structs)) + +for model_name, calc in MODELS.items(): + print(f"{model_name = }") + for struct_name in structs: + images = read(DATA_PATH / ) From fbcf6caaa4d57d9652e6b00347d69fbe872bfa1d Mon Sep 17 00:00:00 2001 From: Hyunwook Jung Date: Wed, 28 Jan 2026 18:39:15 +0100 Subject: [PATCH 03/15] add data files --- .../desorption_id_2_1038_16_100-7_neb1.0.xyz | 830 +++++++++++++++++ ...issociation_id_67_8221_24_111-0_neb1.0.xyz | 860 ++++++++++++++++++ .../transfer_id_650_8716_23_111-0_neb1.0.xyz | 720 +++++++++++++++ 3 files changed, 2410 insertions(+) create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz new file mode 100644 index 000000000..9316222d9 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz @@ -0,0 +1,830 @@ +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 +Zn 1.30561418 4.93667566 23.72835974 T 1 +Zn -0.18152733 2.17578650 21.86883926 F 0 +Zn -2.08090260 8.80627885 21.31824257 T 1 +Zn 0.28002575 5.65634680 20.15755081 F 0 +Zn 2.57134128 2.67300940 19.14297867 F 0 +S 2.65266964 0.55671220 26.23794472 T 1 +S -1.92187691 6.27700186 20.84061241 F 0 +S 0.36943859 3.29366493 19.82603836 F 0 +S 1.65191722 0.80755061 22.55189896 F 0 +S 0.83099169 6.77422476 18.11475182 F 0 +S -0.66828653 3.69105160 23.60987888 T 1 +Zn -1.00245285 8.14246082 9.95082188 F 0 +Zn 1.28886259 5.15912390 16.41711807 F 0 +Zn -0.18152733 2.17578650 14.38796997 F 0 +Zn -2.01128960 8.63968372 13.69125652 F 0 +Zn 0.28002575 5.65634680 12.67668247 F 0 +Zn 2.57134128 2.67300940 11.66210937 F 0 +S 2.66075397 0.31032777 18.81146431 F 0 +S -1.92187691 6.27700186 13.35974312 F 0 +S 0.36943859 3.29366493 12.34517002 F 0 +S 1.65191722 0.80755061 15.07103062 F 0 +S 0.83099169 6.77422476 10.63388252 F 0 +S -0.63939822 3.79088783 16.08560371 F 0 +Zn 2.75925255 8.14246082 18.44626427 F 0 +Zn 5.15629694 4.69935186 24.51845297 T 1 +Zn 3.58017802 2.17578650 22.88341141 F 0 +Zn 1.66457455 8.76554380 22.28873928 T 1 +Zn 4.04173088 5.65634680 21.17212486 F 0 +Zn 6.33304644 2.67300940 20.15755081 F 0 +S 3.21675404 8.76382825 24.00231308 T 1 +S 1.83982849 6.27700186 21.85518646 F 0 +S 4.13114405 3.29366493 20.84061241 F 0 +S 5.41362238 0.80755061 23.56647301 F 0 +S 4.59269714 6.77422476 19.12932587 F 0 +S 3.09514188 3.69620615 24.62242261 T 1 +Zn 2.75925255 8.14246082 10.96539593 F 0 +Zn 5.05056810 5.15912390 17.43169022 F 0 +Zn 3.58017802 2.17578650 15.40254307 F 0 +Zn 1.75041568 8.63968372 14.70583057 F 0 +Zn 4.04173088 5.65634680 13.69125652 F 0 +Zn 6.33304644 2.67300940 12.67668247 F 0 +S 6.42245960 0.31032777 19.82603836 F 0 +S 1.83982849 6.27700186 14.37431717 F 0 +S 4.13114405 3.29366493 13.35974312 F 0 +S 5.41362238 0.80755061 16.08560371 F 0 +S 4.59269714 6.77422476 11.64845657 F 0 +S 3.12230706 3.79088783 17.10017776 F 0 +Zn 6.52095795 8.14246082 19.46083832 F 0 +Zn 8.89370719 4.69842949 25.51881894 T 1 +Zn 7.34188318 2.17578650 23.89798546 F 0 +Zn 5.45021351 8.76308347 23.36995446 T 1 +Zn 7.80343628 5.65634680 22.18669891 F 0 +Zn 10.09475231 2.67300940 21.17212486 F 0 +S 10.15570056 0.50532231 28.30590896 T 1 +S 5.60153389 6.27700186 22.86976051 F 0 +S 7.89284945 3.29366493 21.85518646 F 0 +S 9.17532825 0.80755061 24.58104706 F 0 +S 8.35440254 6.77422476 20.14389992 F 0 +S 6.84998670 3.69689463 25.67231597 T 1 +Zn 6.52095795 8.14246082 11.97996998 F 0 +Zn 8.81227303 5.15912390 18.44626427 F 0 +Zn 7.34188318 2.17578650 16.41711807 F 0 +Zn 5.51212120 8.63968372 15.72040462 F 0 +Zn 7.80343628 5.65634680 14.70583057 F 0 +Zn 10.09475231 2.67300940 13.69125652 F 0 +S 10.18416500 0.31032777 20.84061241 F 0 +S 5.60153389 6.27700186 15.38889122 F 0 +S 7.89284945 3.29366493 14.37431717 F 0 +S 9.17532825 0.80755061 17.10017776 F 0 +S 8.35440254 6.77422476 12.66303062 F 0 +S 6.88401270 3.79088783 18.11475182 F 0 +C 0.21775846 6.41092767 26.41206600 T 2 +C -0.48925109 7.69626928 26.82904632 T 2 +H -0.49916481 5.58098039 26.29182655 T 2 +H 0.97888653 6.10334705 27.15492526 T 2 +H 1.53982082 7.25330631 25.10624515 T 2 +H -1.20293117 8.02707204 26.05623259 T 2 +H 0.22697722 8.51623337 27.01245585 T 2 +H -1.04702754 7.51453842 27.76516264 T 2 +O 0.85284791 6.54266521 25.10128012 T 2 +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.91487197 pbc="T T T" +Zn 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8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.90337866 4.70879670 25.52995341 T 1 -0.00327000 -0.00731400 0.00826400 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.47301816 8.78164162 23.37836371 T 1 0.00199300 0.00606100 0.00017000 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.19085544 0.46529038 28.32899622 T 1 -0.01735200 -0.00433600 -0.00834600 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86236953 3.69209506 25.67554386 T 1 -0.00715600 0.01296100 0.01002100 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 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0.00000000 +S 3.27506311 8.93477404 24.02597186 T 1 -0.01946700 -0.00838500 -0.00888800 +S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 +S 3.10577456 3.70078170 24.64874115 T 1 0.02715400 -0.00562900 -0.00956100 +Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 +S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.90652118 4.70683566 25.53015406 T 1 -0.00563800 0.00042200 0.00191100 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.47760832 8.78310489 23.37368406 T 1 0.00993900 0.00645300 0.00121100 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.19597892 0.45117539 28.33123322 T 1 -0.02409200 -0.00646300 -0.00906500 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86361281 3.68977611 25.67582581 T 1 -0.00711200 0.02180400 0.01173200 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 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4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.59175191 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.37189025 4.76607954 23.57477545 T 1 -0.00305900 -0.00136800 -0.02029700 +Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.04235068 8.77902632 21.32579121 T 1 -0.00482300 0.00782600 0.00265200 +Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 +S 2.67388011 0.51591630 26.26799350 T 1 0.00514700 -0.00502100 -0.00973600 +S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +S -0.66261757 3.69856427 23.63976581 T 1 -0.01000600 -0.02152600 -0.02391100 +Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 +S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 +S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 +S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.17490400 4.70738414 24.52239675 T 1 -0.01222100 -0.00590300 0.00947100 +Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.71234938 8.78578559 22.35306842 T 1 -0.00878800 -0.01165100 -0.00812700 +Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +S 3.28001119 8.95115047 24.02922399 T 1 -0.02229800 -0.00103500 -0.01594800 +S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 +S 3.10631539 3.70026991 24.65184859 T 1 0.03392400 -0.01582100 -0.01099900 +Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 +S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.90852071 4.70587091 25.52989595 T 1 -0.01018700 0.00420200 0.00296700 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.47833401 8.78275170 23.37085604 T 1 0.00766800 0.00375100 0.00045400 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.19758442 0.45228759 28.32696306 T 1 -0.02538700 -0.00186700 -0.00540300 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86484785 3.68861827 25.67576805 T 1 -0.00632100 0.02585800 0.01231000 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 +S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +C -0.09685231 6.76977405 27.63095627 T 2 0.02220100 0.01133700 -0.03306900 +C -0.80618953 8.04984351 28.07854954 T 2 0.00955100 -0.01762000 -0.01283900 +H -0.81807451 5.93851298 27.54176672 T 2 0.00985900 0.00860300 -0.02925500 +H 0.66106232 6.46544563 28.38388189 T 2 0.01101700 0.01489800 -0.02137900 +H 1.13696482 7.62974272 26.33569960 T 2 -0.01931600 -0.02105100 -0.01463400 +H -1.56628719 8.36069669 27.34212846 T 2 0.00843100 -0.01231300 -0.00401500 +H -0.09050508 8.88264683 28.20727074 T 2 -0.00837300 -0.01735000 -0.00318100 +H -1.30917384 7.88507549 29.04961433 T 2 0.02304700 0.01284400 -0.01691000 +O 0.51126216 6.87958126 26.32299268 T 2 0.00385800 -0.00438200 0.00543500 +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.54958094 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.37786359 4.75421669 23.55789634 T 1 -0.00250300 -0.00283900 -0.00874900 +Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.04088464 8.77866048 21.32622650 T 1 -0.01217100 0.00562600 -0.00126300 +Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 +S 2.67440065 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25.67614180 T 1 -0.00126600 0.02073400 0.01279400 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 +S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +C -0.18935979 6.86289093 27.93969192 T 2 0.01798800 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4.74386307 23.54799844 T 1 -0.00293000 0.00236000 -0.01205000 +Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.04072772 8.77791316 21.32677190 T 1 -0.00774100 0.00643200 -0.00066400 +Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 +S 2.67213501 0.50856769 26.27094330 T 1 0.00643100 -0.00881500 -0.00254500 +S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +S -0.66071897 3.69985641 23.63768992 T 1 -0.00924500 -0.01643200 -0.01157500 +Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn -0.18152733 2.17578650 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-0.00871800 -0.00960100 -0.00819000 +Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +S 3.28272711 8.93467758 24.02598627 T 1 -0.01587400 0.00824400 -0.00854400 +S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 +S 3.10832220 3.69870366 24.65144311 T 1 0.02018900 -0.00539900 -0.00049000 +Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 +S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.90655532 4.70861652 25.53102710 T 1 -0.00846800 -0.00110400 0.00262000 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.47998254 8.78211321 23.36665478 T 1 0.00453700 0.00455100 0.00216900 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.19961397 0.46015878 28.31925556 T 1 -0.02853500 -0.00083300 -0.00667800 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86429768 3.69054274 25.67734934 T 1 -0.00284800 0.01523700 0.00600000 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 +S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +C -0.27151917 6.95692297 28.25331007 T 2 0.01599300 0.00525300 -0.02551900 +C -0.98591614 8.23410789 28.70025345 T 2 0.00602700 -0.01202100 -0.00758500 +H -0.99184393 6.12533737 28.15997924 T 2 0.00304900 0.00260300 -0.01676400 +H 0.48303443 6.65189254 29.00961048 T 2 0.01058600 0.01453800 -0.01217900 +H 0.97841415 7.80204917 26.96923375 T 2 -0.01415500 -0.01360700 -0.00966900 +H -1.74544973 8.54135627 27.96179516 T 2 0.00686600 -0.00919200 -0.00293900 +H 2.83964915 0.11880019 32.25110309 T 2 -0.00502400 -0.00608200 -0.00219400 +H -1.48954652 8.07088483 29.67097870 T 2 0.01351400 0.00934300 -0.00735300 +O 0.33688230 7.06691553 26.94861608 T 2 -0.00061000 -0.00388000 0.00068000 +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.49045424 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.38798207 4.73111549 23.53245334 T 1 -0.00699500 0.00968700 -0.00198500 +Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.04112640 8.77829596 21.32647568 T 1 -0.00824000 0.00420500 -0.00389800 +Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 +S 2.67301983 0.51488510 26.26634590 T 1 0.00329400 -0.00076100 0.00204900 +S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +S -0.66065941 3.69889327 23.63650802 T 1 -0.00577300 -0.01314100 -0.00910900 +Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 +S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 +S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 +S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.17535539 4.71079220 24.52471224 T 1 -0.00410800 -0.00299700 0.00593200 +Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.70972391 8.79303606 22.35539617 T 1 -0.00332400 -0.00922100 -0.00758300 +Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +S 3.28406647 8.91762670 24.02352657 T 1 -0.01329400 0.00829200 -0.00736300 +S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 +S 3.10938605 3.69796115 24.65109246 T 1 0.01432300 -0.01152200 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4.70829598 25.53108997 T 1 -0.00703700 0.00190000 -0.00019800 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.48221610 8.78266420 23.36477516 T 1 0.00047300 0.00407900 0.00340600 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.20065128 0.46518266 28.31516725 T 1 -0.03130800 -0.00347300 -0.00158700 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86345905 3.69168214 25.67906923 T 1 0.00066700 0.00493500 -0.00172200 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 +S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +C -0.36333340 7.04739218 28.57134246 T 2 0.00712000 -0.00236800 -0.02114500 +C -1.07600364 8.32449343 29.01968727 T 2 0.00719700 -0.00107100 -0.00338100 +H -1.08551969 6.21757174 28.47977745 T 2 -0.00258000 -0.00769500 -0.01316200 +H 0.39166129 6.74091209 29.32623138 T 2 0.01264800 0.01075600 -0.00593300 +H 0.89582875 7.87694361 27.29066576 T 2 0.00093000 0.00064100 -0.01605900 +H -1.83621679 8.63218506 28.28237392 T 2 0.00201200 -0.00885500 -0.00618400 +H 2.75017591 0.20869355 32.56875637 T 2 0.00153600 0.00089000 -0.00427500 +H -1.57814301 8.16444583 29.99153950 T 2 0.00928900 0.00143100 -0.00306900 +O 0.24015717 7.15585337 27.26537275 T 2 -0.01070400 -0.00984700 0.00636300 +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.46950693 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.39041684 4.72180137 23.52121436 T 1 -0.00887000 0.00847000 -0.00027000 +Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.04325464 8.77905998 21.32657791 T 1 -0.01348200 0.00410600 -0.00342800 +Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 +S 2.67085735 0.51488306 26.26617203 T 1 0.00542800 0.00197500 0.00366600 +S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +S -0.66189078 3.69716008 23.63428230 T 1 -0.00036700 -0.00070400 -0.00161700 +Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 +Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 +S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 +S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 +S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 +S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 +S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.17480734 4.71142304 24.52540450 T 1 -0.00164400 -0.00219500 0.00363700 +Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.70730563 8.79524773 22.35340623 T 1 -0.00805400 -0.00664100 -0.00987800 +Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 +S 3.28252080 8.89855366 24.02013538 T 1 -0.01089700 0.00774700 0.00123200 +S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 +S 3.10988537 3.69603176 24.64962956 T 1 0.00367100 -0.00431800 0.00370700 +Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 +Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 +Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 +S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 +S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 +S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 +S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 +S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.90374836 4.70897649 25.52967129 T 1 -0.00554200 -0.00225900 0.00349500 +Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.48074204 8.78338851 23.36317405 T 1 0.01184400 0.00557600 0.00661500 +Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 +S 10.19887732 0.47143644 28.31251323 T 1 -0.02950800 -0.01198400 -0.00607500 +S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 +S 6.86262968 3.69267501 25.68009008 T 1 0.00055100 -0.00170100 -0.00550300 +Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 +Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 +Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 +Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 +Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 +S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 +S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 +S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 +S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 +S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 +S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 +C -0.45072444 7.14338565 28.89439703 T 2 0.02380400 0.00620800 -0.01660000 +C -1.16473565 8.41970890 29.34330465 T 2 0.00208300 -0.01319500 -0.00542500 +H -1.17184507 6.31282690 28.79663127 T 2 0.00051600 0.00594100 -0.00341500 +H 0.30240679 6.83557950 29.65066234 T 2 0.00472700 0.00525300 0.00559400 +H 0.82130753 7.96978042 27.62319677 T 2 -0.01674000 -0.01438400 -0.00406800 +H -1.92322910 8.72675000 28.60392764 T 2 0.00216200 -0.00143600 -0.00307000 +H 2.66075273 0.30414164 32.89540212 T 2 -0.00048900 -0.00204500 -0.00550600 +H -1.66896797 8.25712329 30.31339197 T 2 0.00176600 0.00641500 0.00603900 +O 0.15753478 7.25603920 27.59212300 T 2 0.00260800 0.00495100 -0.01362100 +81 +Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Zn -1.00245285 8.14246082 17.43169022 F 0 +Zn 1.38303405 4.71625670 23.50485944 T 1 +Zn -0.18152733 2.17578650 21.86883926 F 0 +Zn -2.08275433 8.80494690 21.32762618 T 1 +Zn 0.28002575 5.65634680 20.15755081 F 0 +Zn 2.57134128 2.67300940 19.14297867 F 0 +S 2.63716470 0.52547140 26.26592681 T 1 +S -1.92187691 6.27700186 20.84061241 F 0 +S 0.36943859 3.29366493 19.82603836 F 0 +S 1.65191722 0.80755061 22.55189896 F 0 +S 0.83099169 6.77422476 18.11475182 F 0 +S -0.67291273 3.70596365 23.62687094 T 1 +Zn -1.00245285 8.14246082 9.95082188 F 0 +Zn 1.28886259 5.15912390 16.41711807 F 0 +Zn -0.18152733 2.17578650 14.38796997 F 0 +Zn -2.01128960 8.63968372 13.69125652 F 0 +Zn 0.28002575 5.65634680 12.67668247 F 0 +Zn 2.57134128 2.67300940 11.66210937 F 0 +S 2.66075397 0.31032777 18.81146431 F 0 +S -1.92187691 6.27700186 13.35974312 F 0 +S 0.36943859 3.29366493 12.34517002 F 0 +S 1.65191722 0.80755061 15.07103062 F 0 +S 0.83099169 6.77422476 10.63388252 F 0 +S -0.63939822 3.79088783 16.08560371 F 0 +Zn 2.75925255 8.14246082 18.44626427 F 0 +Zn 5.16115762 4.71924798 24.52884255 T 1 +Zn 3.58017802 2.17578650 22.88341141 F 0 +Zn 1.65936860 8.79989839 22.32939713 T 1 +Zn 4.04173088 5.65634680 21.17212486 F 0 +Zn 6.33304644 2.67300940 20.15755081 F 0 +S 3.24666823 8.76584885 23.99095291 T 1 +S 1.83982849 6.27700186 21.85518646 F 0 +S 4.13114405 3.29366493 20.84061241 F 0 +S 5.41362238 0.80755061 23.56647301 F 0 +S 4.59269714 6.77422476 19.12932587 F 0 +S 3.09936220 3.70130853 24.64672368 T 1 +Zn 2.75925255 8.14246082 10.96539593 F 0 +Zn 5.05056810 5.15912390 17.43169022 F 0 +Zn 3.58017802 2.17578650 15.40254307 F 0 +Zn 1.75041568 8.63968372 14.70583057 F 0 +Zn 4.04173088 5.65634680 13.69125652 F 0 +Zn 6.33304644 2.67300940 12.67668247 F 0 +S 6.42245960 0.31032777 19.82603836 F 0 +S 1.83982849 6.27700186 14.37431717 F 0 +S 4.13114405 3.29366493 13.35974312 F 0 +S 5.41362238 0.80755061 16.08560371 F 0 +S 4.59269714 6.77422476 11.64845657 F 0 +S 3.12230706 3.79088783 17.10017776 F 0 +Zn 6.52095795 8.14246082 19.46083832 F 0 +Zn 8.88154272 4.71596810 25.52674119 T 1 +Zn 7.34188318 2.17578650 23.89798546 F 0 +Zn 5.45952477 8.79286779 23.36103474 T 1 +Zn 7.80343628 5.65634680 22.18669891 F 0 +Zn 10.09475231 2.67300940 21.17212486 F 0 +S 10.15615010 0.49337566 28.31523696 T 1 +S 5.60153389 6.27700186 22.86976051 F 0 +S 7.89284945 3.29366493 21.85518646 F 0 +S 9.17532825 0.80755061 24.58104706 F 0 +S 8.35440254 6.77422476 20.14389992 F 0 +S 6.84779398 3.68953915 25.67615881 T 1 +Zn 6.52095795 8.14246082 11.97996998 F 0 +Zn 8.81227303 5.15912390 18.44626427 F 0 +Zn 7.34188318 2.17578650 16.41711807 F 0 +Zn 5.51212120 8.63968372 15.72040462 F 0 +Zn 7.80343628 5.65634680 14.70583057 F 0 +Zn 10.09475231 2.67300940 13.69125652 F 0 +S 10.18416500 0.31032777 20.84061241 F 0 +S 5.60153389 6.27700186 15.38889122 F 0 +S 7.89284945 3.29366493 14.37431717 F 0 +S 9.17532825 0.80755061 17.10017776 F 0 +S 8.35440254 6.77422476 12.66303062 F 0 +S 6.88401270 3.79088783 18.11475182 F 0 +C -0.53011692 7.22061298 29.17183072 T 2 +C -1.24757647 8.49645268 29.61765980 T 2 +H -1.25248843 6.39242175 29.07017784 T 2 +H 0.21500960 6.91039042 29.93579496 T 2 +H 0.74462762 8.05563664 27.91090207 T 2 +H -1.96208837 8.83424904 28.84820037 T 2 +H 2.58245744 0.36552700 33.22583075 T 2 +H -1.80184431 8.31890474 30.55784852 T 2 +O 0.08895295 7.33449175 27.87481379 T 2 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz new file mode 100644 index 000000000..24cd5fee9 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz @@ -0,0 +1,860 @@ +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 +Mn 5.08749557 9.71745622 7.95933056 F 0 +Mn 11.25240946 0.93588090 11.00135803 F 0 +Mn 11.25240946 6.20482588 7.95933056 F 0 +Nb 1.97725725 4.44851112 11.00135803 F 0 +Nb 1.97725725 9.71745622 7.95933056 F 0 +Nb 2.03282018 0.93588090 11.00135803 F 0 +Nb 2.03282018 6.20482588 7.95933056 F 0 +Nb 8.14217091 0.93588090 11.00135803 F 0 +Nb 8.14217091 6.20482588 7.95933056 F 0 +Nb 8.19773388 4.44851112 11.00135803 F 0 +Nb 8.19773388 9.71745622 7.95933056 F 0 +Nb 8.16995239 2.69219589 7.95933056 F 0 +Nb 8.16995239 7.96114111 11.00135803 F 0 +Nb 2.00503874 2.69219589 7.95933056 F 0 +Nb 2.00503874 7.96114111 11.00135803 F 0 +Se 6.47924519 2.70517349 5.92947960 F 0 +Se 6.47924519 7.97411894 8.97150612 F 0 +Se 6.47924519 4.44360924 8.98549461 F 0 +Se 6.47924519 9.71255457 5.94346809 F 0 +Se 6.47924519 6.19675016 5.92098999 F 0 +Se 6.47924519 0.92780447 8.96301651 F 0 +Se 9.86065960 2.67921782 5.92947960 F 0 +Se 9.86065960 7.94816351 8.97150612 F 0 +Se 9.86065960 0.94078231 8.98549461 F 0 +Se 9.86065960 6.20972776 5.94346809 F 0 +Se 9.86065960 9.72553241 5.92098999 F 0 +Se 9.86065960 4.45658731 8.96301651 F 0 +Se 0.31433153 2.67921782 9.98918152 F 0 +Se 0.31433153 7.94816351 6.94715405 F 0 +Se 0.31433153 0.94078231 6.93316555 F 0 +Se 0.31433153 6.20972776 9.97519302 F 0 +Se 0.31433153 9.72553241 9.99767113 F 0 +Se 0.31433153 4.45658731 6.95564461 F 0 +Se 3.69574594 2.70517349 9.98918152 F 0 +Se 3.69574594 7.97411894 6.94715405 F 0 +Se 3.69574594 4.44360924 6.93316555 F 0 +Se 3.69574594 9.71255457 9.97519302 F 0 +Se 3.69574594 6.19675016 9.99767113 F 0 +Se 3.69574594 0.92780447 6.95564461 F 0 +Mn 5.13203292 4.48561125 17.07603255 T 1 +Mn 5.08749557 9.71745622 14.04338455 F 0 +Mn 11.05281211 0.83730979 16.81731869 T 1 +Mn 11.25240946 6.20482588 14.04338455 F 0 +Nb 1.97732915 4.02774683 16.52731735 T 1 +Nb 1.97725725 9.71745622 14.04338455 F 0 +Nb 1.98450884 1.40563452 16.54063455 T 1 +Nb 2.03282018 6.20482588 14.04338455 F 0 +Nb 9.08493233 10.29221928 16.77268117 T 1 +Nb 8.14217091 6.20482588 14.04338455 F 0 +Nb 7.89587997 5.04723614 16.87063419 T 1 +Nb 8.19773388 9.71745622 14.04338455 F 0 +Nb 8.16995239 2.69219589 14.04338455 F 0 +Nb 7.83846741 7.61602642 17.02734538 T 1 +Nb 2.00503874 2.69219589 14.04338455 F 0 +Nb 2.03470865 7.98489216 16.49790978 T 1 +Se 6.47924519 2.70517349 12.01353264 F 0 +Se 6.37946858 7.95322751 15.00554994 T 1 +Se 6.34341140 4.36466873 14.99392633 T 1 +Se 6.47924519 9.71255457 12.02752113 F 0 +Se 6.47924519 6.19675016 12.00504303 F 0 +Se 6.82556912 0.87880224 15.50727655 T 1 +Se 9.86065960 2.67921782 12.01353264 F 0 +Se 9.83050626 7.96359470 15.27000902 T 1 +Se 10.06175288 1.02052648 14.72648793 T 1 +Se 9.86065960 6.20972776 12.02752113 F 0 +Se 9.86065960 9.72553241 12.00504303 F 0 +Se 9.81464404 4.47015485 15.15156115 T 1 +Se 12.32463707 2.69979240 17.76510928 T 1 +Se 0.31433153 7.94816351 13.03120804 F 0 +Se 0.31433153 0.94078231 13.01721954 F 0 +Se 0.28416162 6.10200359 16.03982124 T 1 +Se 0.30905861 9.82033418 16.38620713 T 1 +Se 0.31433153 4.45658731 13.03969765 F 0 +Se 3.77987812 2.72453127 17.96743095 T 1 +Se 3.69574594 7.97411894 13.03120804 F 0 +Se 3.69574594 4.44360924 13.01721954 F 0 +Se 3.73979919 9.89848682 16.04703007 T 1 +Se 3.68586046 6.08774663 16.32240166 T 1 +Se 3.69574594 0.92780447 13.03969765 F 0 +C 7.11200823 6.09165158 18.89406841 T 2 +C 6.17959013 5.24470249 18.25117314 T 2 +H 7.67728539 5.73735494 19.77471425 T 2 +O 7.01931701 7.50657533 18.83530432 T 2 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.8691269 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.11779537 4.40554483 17.06230684 T 1 0.07350800 0.10354400 0.07228900 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.05405004 0.78497934 16.82579765 T 1 -0.00051900 0.00668900 0.00278600 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.95933276 4.01700919 16.53371146 T 1 0.01727100 -0.01698700 -0.00635300 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.98029807 1.39952979 16.54988704 T 1 0.00404800 -0.00569000 0.00609500 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 9.07961324 10.30392712 16.80407962 T 1 0.01161600 0.00018200 -0.03273000 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.90337726 4.97904764 16.86110358 T 1 -0.00115300 0.19002100 -0.05470200 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.84828054 7.60005797 17.00968066 T 1 0.13790500 -0.06211800 -0.23215900 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.06775441 7.93447491 16.48606987 T 1 0.00126900 -0.01176000 -0.00352200 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.37606507 7.95207718 15.00417319 T 1 0.00642200 -0.02153400 -0.01929800 +Se 6.33878839 4.35138768 14.97531983 T 1 0.00565600 0.00726600 0.02876100 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.79611582 0.87250036 15.47430239 T 1 -0.00452400 -0.00193800 -0.00458200 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.83908930 7.95869523 15.25182842 T 1 0.01947800 0.01033200 -0.02812400 +Se 10.05069276 1.00789650 14.73782505 T 1 0.00008700 0.00666100 0.00121000 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81931705 4.46369217 15.14114978 T 1 0.01148700 -0.00989300 -0.00823600 +Se 12.29735138 2.66126972 17.75805307 T 1 0.00773600 -0.00653900 0.00072800 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27693351 6.08708847 16.04418782 T 1 0.00811000 0.00061100 0.00283500 +Se 0.33564346 9.78644543 16.37677763 T 1 0.00559100 0.00607100 0.00872900 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.72063558 2.71858883 18.03559382 T 1 0.02087200 -0.00365100 -0.00287300 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.73463075 9.88899857 16.04781417 T 1 -0.00626800 -0.00592600 0.00831500 +Se 3.71236229 6.04495646 16.32970357 T 1 -0.00601700 0.00799000 -0.00115300 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.17294304 6.01995521 18.76916712 T 2 -0.30350500 1.00767400 0.20197400 +C 6.17140409 5.19058854 18.22204004 T 2 0.09563700 0.16527400 -0.01363900 +H 7.65813855 5.83579088 19.73876547 T 2 0.05948300 -0.11558200 -0.06506400 +O 7.02822316 7.64976620 18.72995520 T 2 -0.13874000 -1.20998100 0.20492900 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.6873601 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.10926252 4.39359214 17.05364164 T 1 -0.00412700 -0.00333900 -0.00293800 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.05386961 0.78465693 16.82628854 T 1 -0.00419000 0.00410100 0.00358100 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.95784021 4.01817874 16.53428942 T 1 0.00746700 -0.00201400 0.00164500 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97944558 1.39983196 16.54926682 T 1 0.00382100 -0.00349600 -0.00076000 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 9.08091203 10.30546106 16.80793509 T 1 -0.00990000 -0.00195500 0.00436900 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.90395744 4.95759616 16.86699548 T 1 -0.00195200 0.00319800 0.00377300 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.83159201 7.60710076 17.03687823 T 1 0.00329000 -0.00001000 -0.00075800 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.06693675 7.93549238 16.48618470 T 1 0.00522400 -0.00339700 -0.00165600 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.37593239 7.95374136 15.00648602 T 1 -0.00343900 0.00437600 -0.00160200 +Se 6.33920054 4.35065951 14.97300798 T 1 -0.00017400 -0.00199700 0.00240500 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.79567434 0.87270814 15.47213641 T 1 -0.01598800 0.00149200 -0.01181600 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.83713767 7.95736011 15.25588364 T 1 0.00286500 -0.00184700 0.00804700 +Se 10.05086111 1.00796169 14.73803707 T 1 -0.00115400 0.00283700 -0.00600900 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81700067 4.46516303 15.14272808 T 1 -0.00390800 -0.00142000 -0.00084300 +Se 12.29698848 2.66108221 17.75744553 T 1 0.00689400 0.00339800 0.00356300 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27654628 6.08707024 16.04427967 T 1 0.00317300 0.00006900 0.00440500 +Se 0.33459953 9.78638125 16.37676824 T 1 -0.00037900 0.00025600 0.00089100 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.71896108 2.71826924 18.03534936 T 1 0.00470800 -0.00447600 -0.00578600 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.73436135 9.88927591 16.04794355 T 1 0.00166600 0.00018900 -0.00398000 +Se 3.71251547 6.04474073 16.32909898 T 1 0.00320800 -0.00354000 -0.00293200 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.20915080 5.90225599 18.74658440 T 2 0.00045700 0.00534400 0.00036800 +C 6.16007457 5.17192116 18.22442978 T 2 0.00122300 0.00534900 0.00012800 +H 7.65112803 5.85000975 19.74651755 T 2 -0.00017900 0.00421900 0.00455600 +O 7.04468419 7.79248630 18.70590334 T 2 0.00515100 0.00389000 0.00071600 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.92378529 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.09544226 4.37219861 17.03867679 T 1 -0.03511100 -0.05234500 -0.03537200 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.05087311 0.78283184 16.82936003 T 1 -0.00864900 -0.00548600 0.00933200 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.95273317 4.02174243 16.53649900 T 1 -0.00868400 0.00040300 0.00498100 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97842446 1.40122505 16.54767965 T 1 -0.00512400 0.00101200 -0.00491800 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 9.07078275 -0.22700163 16.82134540 T 1 -0.03138300 0.01553300 0.03619900 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.90781313 4.90608435 16.88044846 T 1 0.01307700 -0.12075700 0.03611000 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.82085140 7.63120180 17.05195827 T 1 -0.02847900 0.06363700 0.03276600 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.06502808 7.93913225 16.48743855 T 1 -0.00183600 0.00403800 0.00325200 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.37006875 7.95445273 15.00861699 T 1 -0.01457200 -0.00151500 -0.00350000 +Se 6.34125194 4.35040288 14.96842459 T 1 0.00923100 0.00175600 -0.01472700 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.79116422 0.87307289 15.46550090 T 1 -0.00802000 -0.00131200 -0.02350000 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.83680621 7.95747981 15.25921442 T 1 0.00079700 -0.00062800 0.01447800 +Se 10.04904012 1.00481672 14.74082966 T 1 -0.00554000 -0.00596300 0.01065200 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81359984 4.46952830 15.14382828 T 1 -0.00931600 0.00768800 0.00350300 +Se 12.29594964 2.66138324 17.75640023 T 1 0.00570100 0.00477900 -0.00084600 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27562643 6.08852813 16.04465613 T 1 0.00104800 0.00491200 0.00222800 +Se 0.33098578 9.78560526 16.37712762 T 1 -0.00166200 -0.00886600 0.00286300 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.71160552 2.71655907 18.03830003 T 1 -0.00843000 -0.01132100 -0.00182300 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.73374177 9.89007605 16.04715924 T 1 -0.00726300 -0.00740000 -0.00228600 +Se 3.71179417 6.04508202 16.32632331 T 1 -0.00429200 0.00758300 -0.00242800 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.25798417 5.71689939 18.74366352 T 2 0.12075800 -0.46308000 -0.00990400 +C 6.14279512 5.13573436 18.22891195 T 2 -0.03915400 -0.08530100 0.02009600 +H 7.62718977 5.85961522 19.76090966 T 2 -0.05704500 0.02644000 0.03948500 +O 7.10303399 8.05223024 18.64863814 T 2 0.14262000 0.64859200 -0.13896600 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.20106438 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08522115 4.35378420 17.02604200 T 1 -0.01958800 -0.02811300 -0.02241100 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.02794915 0.76875611 16.85180370 T 1 -0.03308500 -0.02397500 0.03390400 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.94485558 4.02334946 16.53869379 T 1 -0.01048300 0.00040000 0.00119300 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97344487 1.40099318 16.54726266 T 1 -0.00589500 -0.00378600 0.00271200 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 9.02719232 -0.23000232 16.85394042 T 1 -0.06781900 -0.00582700 0.06212000 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.91403574 4.86814650 16.89754673 T 1 0.00807300 -0.06021100 0.03468400 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.85221777 7.63994864 17.00170848 T 1 0.05481300 0.01329300 -0.08697100 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.06165186 7.94117318 16.49098410 T 1 -0.00166800 0.00003400 0.00586700 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.35590285 7.94412031 15.00266161 T 1 -0.02456600 -0.01843500 -0.00803600 +Se 6.35074381 4.35211766 14.96674517 T 1 0.02013900 0.01005500 -0.00589000 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.77298166 0.86986416 15.44497876 T 1 -0.03413700 -0.00429100 -0.03985000 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.84321218 7.96295718 15.25204755 T 1 0.01668200 0.01221300 -0.01325900 +Se 10.03530835 0.99631086 14.76342193 T 1 -0.02565800 -0.01338600 0.04084900 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81196341 4.47254053 15.14468636 T 1 -0.00351100 0.00198900 0.00962700 +Se 12.29206147 2.65751374 17.75264487 T 1 -0.00117200 -0.00117000 -0.00403300 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27362848 6.09049587 16.04503528 T 1 0.00399900 0.00752400 0.00362900 +Se 0.32167127 9.78531922 16.38736159 T 1 -0.00498600 -0.00274800 0.01802100 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.70016916 2.71117017 18.04038162 T 1 -0.02675000 -0.01268900 0.01275200 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.72959612 9.88845030 16.04687161 T 1 -0.00851600 -0.00832200 0.00065500 +Se 3.71051264 6.04395499 16.32441622 T 1 -0.00737900 0.00063100 0.00172700 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.26397664 5.62436839 18.76172291 T 2 0.01123100 -0.16305000 0.02764200 +C 6.13017396 5.10295916 18.23215617 T 2 -0.01686000 -0.05807100 0.00762500 +H 7.59317973 5.85919689 19.77633325 T 2 -0.06139100 0.00738400 0.02329100 +O 7.28090073 8.34956457 18.55342250 T 2 0.30583800 0.50580400 -0.15347200 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.52298635 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08079550 4.34536623 17.01935055 T 1 -0.01429700 -0.01461900 -0.01095800 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 10.99687194 0.74401566 16.88245217 T 1 -0.08400400 -0.07002400 0.08253900 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.93730497 4.02261495 16.53982372 T 1 -0.01736500 -0.00182100 0.00015000 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.96805716 1.39800047 16.54957505 T 1 -0.01183800 -0.01266900 0.01024300 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.95372368 -0.26802107 16.89495553 T 1 -0.19573800 -0.10416000 0.12062400 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.91871626 4.85455671 16.90913283 T 1 0.01385000 -0.04423800 0.03512700 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.88311512 7.62478844 16.95048391 T 1 0.09549600 -0.04099100 -0.13299800 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.05994541 7.94051569 16.49521213 T 1 -0.00887200 -0.00175900 0.00540100 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.34430309 7.93536282 15.00044025 T 1 -0.03641000 -0.02386200 -0.00022700 +Se 6.35750933 4.35262437 14.96875071 T 1 0.01867200 0.00687300 0.00367000 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.75907484 0.86383147 15.43500052 T 1 -0.04800700 -0.01029200 -0.03436700 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.84358792 7.96446065 15.24515910 T 1 0.00151800 0.01140500 -0.01764400 +Se 10.02329343 0.98875591 14.79518150 T 1 -0.03093100 -0.01858300 0.08615400 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81163195 4.47254666 15.14480702 T 1 -0.00603400 0.00215400 0.00562100 +Se 12.28556298 2.64970931 17.74617354 T 1 -0.01255900 -0.02835400 -0.01588200 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27166399 6.09278221 16.04483667 T 1 -0.00208600 0.00755200 0.00640100 +Se 0.31320966 9.78457873 16.39560576 T 1 -0.01479200 0.00281400 0.02147200 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69247578 2.70891846 18.04014088 T 1 -0.02260700 -0.01211600 0.00193400 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.72588459 9.88599704 16.04735928 T 1 -0.01292400 -0.00448600 0.00522500 +Se 3.70878803 6.04167908 16.32516102 T 1 -0.00733600 0.00629900 -0.00275200 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.25401355 5.60590694 18.77301851 T 2 -0.02830400 -0.05757800 0.02440300 +C 6.12157162 5.09809942 18.23232225 T 2 -0.01218800 -0.00894400 0.00195900 +H 7.57334704 5.85755031 19.78723150 T 2 -0.06102800 0.01010800 0.02396800 +O 7.50293839 8.60817984 18.44405812 T 2 0.63288400 0.72059700 -0.30842400 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.9927948 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08006737 4.34446717 17.01537683 T 1 -0.00987500 -0.00267400 -0.00764200 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 10.98319827 0.72831708 16.91088251 T 1 -0.05893200 -0.06729900 0.12563700 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.93110038 4.02217672 16.53945927 T 1 -0.01797200 -0.00713600 -0.00219700 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.96258204 1.39511669 16.55210374 T 1 -0.01898800 -0.01660700 0.01548800 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.86707557 -0.31433387 16.92962872 T 1 -0.39803000 -0.21749600 0.16584000 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.92513118 4.84696122 16.91244804 T 1 0.02689900 -0.03637800 0.02049700 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.90110356 7.59087836 16.91206167 T 1 0.09078700 -0.16786400 -0.17193100 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.05703585 7.94096969 16.50061774 T 1 -0.01585300 -0.00260000 0.00890400 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.33647854 7.92772997 15.00083424 T 1 -0.03663700 -0.04649100 0.01471900 +Se 6.36180324 4.35392222 14.96911223 T 1 0.01014500 -0.00916700 0.01756900 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.74904142 0.85839314 15.42928411 T 1 -0.04118400 -0.02600000 -0.02461700 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.83988934 7.96305162 15.23558116 T 1 -0.01933700 -0.00426500 -0.04415700 +Se 10.01505283 0.98549382 14.83367640 T 1 -0.04456700 -0.01637300 0.16934600 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81279731 4.47055931 15.14302357 T 1 0.00292000 -0.00312800 -0.00743700 +Se 12.28062753 2.64367051 17.74191215 T 1 -0.02596700 -0.03964600 -0.03297700 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.26989869 6.09594065 16.04325461 T 1 -0.00293400 0.00463300 -0.00701500 +Se 0.30601232 9.78389127 16.40023071 T 1 -0.01811100 -0.01111700 0.02841500 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.68766123 2.70898752 18.03868933 T 1 -0.00851200 -0.01215800 -0.00488400 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.72207457 9.88346028 16.04842094 T 1 -0.02700000 -0.01805200 0.01069700 +Se 3.70645671 6.04214407 16.32702183 T 1 -0.01645200 0.02344100 0.00012200 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.24588744 5.61445434 18.77575159 T 2 -0.02960200 0.03046800 0.01541500 +C 6.11812666 5.10522689 18.22974561 T 2 -0.01092900 0.02419700 -0.01760700 +H 7.56329970 5.85880533 19.79268124 T 2 -0.05751400 0.00686900 0.03108500 +O 7.69828417 8.82234332 18.32554287 T 2 0.91144200 0.97684900 -0.54715000 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-513.42202677 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.07908966 4.35575782 17.01545752 T 1 0.00047300 0.01756200 0.00149600 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 10.99965667 0.75241369 16.92189938 T 1 0.04462400 0.04448600 0.02411500 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.92783358 4.01992952 16.53590816 T 1 -0.01124300 -0.00468200 -0.00199800 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.95736006 1.38756164 16.55517369 T 1 -0.01284400 -0.01509200 0.00797100 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.77996870 -0.29538115 16.92242905 T 1 -0.20165800 0.03054400 -0.00738400 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.94034899 4.84593423 16.91121341 T 1 0.03156100 0.00004200 -0.00559600 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.91315272 7.53498224 16.88983167 T 1 0.02162700 -0.13757500 -0.04471700 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.04864433 7.95115101 16.50791606 T 1 -0.01866700 0.00673700 0.01346100 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.33241827 7.91352161 15.00580395 T 1 -0.01958900 -0.03547200 0.01295700 +Se 6.36460266 4.35175272 14.97639033 T 1 0.00509600 -0.00037900 0.01469700 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.73126052 0.85734045 15.41637212 T 1 -0.05911600 0.01002700 -0.04233300 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.83491510 7.95785868 15.21634647 T 1 -0.01909500 -0.01635500 -0.03454500 +Se 10.01799688 0.98865185 14.85659978 T 1 0.00662700 0.00775200 0.04834000 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.81890253 4.46937538 15.13485287 T 1 0.01356200 -0.01005400 -0.00868200 +Se 12.27582996 2.65138810 17.73511755 T 1 -0.01336500 -0.00714000 -0.01956300 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.27039147 6.09910927 16.04085467 T 1 -0.00151700 0.01007900 0.00026500 +Se 0.28984662 9.78254699 16.41015393 T 1 -0.02350900 -0.01167500 0.01226400 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.68986283 2.70832996 18.03147744 T 1 -0.00215400 -0.00804300 -0.00074400 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.72036775 9.88135356 16.04940031 T 1 -0.01436000 -0.01738200 0.00970900 +Se 3.69770380 6.04935652 16.32552945 T 1 -0.00882300 -0.00117000 0.00090900 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.23499527 5.67239717 18.76517282 T 2 -0.02294400 0.14476100 -0.04156200 +C 6.11816534 5.13718675 18.21576616 T 2 0.00753300 0.08290800 -0.03862200 +H 7.54153627 5.86609052 19.79807530 T 2 -0.03035500 0.02587300 -0.00498200 +O 7.93536818 9.00314624 18.24232135 T 2 0.49864700 0.40543200 -0.16254900 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-513.43968983 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 +Mn 4.98842755 4.22044965 16.92107535 T 1 0.01009700 0.01603100 0.01408400 +Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Mn 11.02868445 0.89020231 16.89699141 T 1 0.00331300 -0.01615000 0.01073200 +Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.91279616 4.00524067 16.52872166 T 1 0.00254200 0.01001200 0.00559500 +Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 1.92866606 1.37179301 16.55159099 T 1 0.00501400 -0.00071300 0.00767600 +Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.79335842 0.46091569 16.99366448 T 1 -0.00198400 -0.07189400 -0.00020900 +Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 7.86111381 4.84736190 16.96911067 T 1 0.00252200 0.00304100 -0.00530500 +Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 8.15125042 7.84302624 16.81041080 T 1 -0.01528300 -0.01583200 0.00523400 +Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 +Nb 2.02473268 7.93818737 16.50517352 T 1 0.00123100 0.00023500 -0.00312600 +Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 6.37406624 7.94439171 15.07562204 T 1 -0.00266000 0.00020200 0.00005700 +Se 6.36611680 4.38657756 14.97587739 T 1 -0.00643600 -0.00665300 0.00380600 +Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 6.61318860 0.89023908 15.24654345 T 1 0.00398000 -0.00436000 0.00981800 +Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 +Se 9.92890096 7.94400367 15.05862500 T 1 -0.00295700 0.00283300 0.01132600 +Se 10.01189035 0.99213742 14.79419558 T 1 0.00115300 -0.00657100 0.01369900 +Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 +Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 +Se 9.78367021 4.47576703 15.20006332 T 1 0.00855300 0.00121200 -0.00830600 +Se 12.25662378 2.70835940 17.75849257 T 1 0.00151500 -0.00922100 -0.00199500 +Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 0.26100709 6.09033102 16.03955602 T 1 -0.00443100 -0.00085600 -0.00147900 +Se 0.24876880 9.78109663 16.40080039 T 1 -0.00900500 -0.00897900 0.00055800 +Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +Se 3.61182640 2.64386531 18.06638311 T 1 0.00995000 0.01245000 -0.00697800 +Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 +Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 +Se 3.70261522 9.86720390 16.05760826 T 1 0.00738600 -0.00302300 0.00137500 +Se 3.68457560 6.03339397 16.33789281 T 1 0.00553800 0.00285500 0.00696800 +Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 +C 7.14000042 4.89060754 18.98166700 T 2 -0.00097500 0.05999900 -0.01733600 +C 6.03034920 4.66942880 18.27508567 T 2 0.02211500 0.03065600 0.00289300 +H 7.42283765 4.86710698 20.03617039 T 2 0.02428700 0.08819100 -0.02897800 +O 8.39283123 9.33306797 18.03026059 T 2 -0.06427600 -0.03422100 0.04098200 +84 +Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Mn 5.08749557 4.44851112 11.00135803 F 0 +Mn 5.08749557 9.71745622 7.95933056 F 0 +Mn 11.25240946 0.93588090 11.00135803 F 0 +Mn 11.25240946 6.20482588 7.95933056 F 0 +Nb 1.97725725 4.44851112 11.00135803 F 0 +Nb 1.97725725 9.71745622 7.95933056 F 0 +Nb 2.03282018 0.93588090 11.00135803 F 0 +Nb 2.03282018 6.20482588 7.95933056 F 0 +Nb 8.14217091 0.93588090 11.00135803 F 0 +Nb 8.14217091 6.20482588 7.95933056 F 0 +Nb 8.19773388 4.44851112 11.00135803 F 0 +Nb 8.19773388 9.71745622 7.95933056 F 0 +Nb 8.16995239 2.69219589 7.95933056 F 0 +Nb 8.16995239 7.96114111 11.00135803 F 0 +Nb 2.00503874 2.69219589 7.95933056 F 0 +Nb 2.00503874 7.96114111 11.00135803 F 0 +Se 6.47924519 2.70517349 5.92947960 F 0 +Se 6.47924519 7.97411894 8.97150612 F 0 +Se 6.47924519 4.44360924 8.98549461 F 0 +Se 6.47924519 9.71255457 5.94346809 F 0 +Se 6.47924519 6.19675016 5.92098999 F 0 +Se 6.47924519 0.92780447 8.96301651 F 0 +Se 9.86065960 2.67921782 5.92947960 F 0 +Se 9.86065960 7.94816351 8.97150612 F 0 +Se 9.86065960 0.94078231 8.98549461 F 0 +Se 9.86065960 6.20972776 5.94346809 F 0 +Se 9.86065960 9.72553241 5.92098999 F 0 +Se 9.86065960 4.45658731 8.96301651 F 0 +Se 0.31433153 2.67921782 9.98918152 F 0 +Se 0.31433153 7.94816351 6.94715405 F 0 +Se 0.31433153 0.94078231 6.93316555 F 0 +Se 0.31433153 6.20972776 9.97519302 F 0 +Se 0.31433153 9.72553241 9.99767113 F 0 +Se 0.31433153 4.45658731 6.95564461 F 0 +Se 3.69574594 2.70517349 9.98918152 F 0 +Se 3.69574594 7.97411894 6.94715405 F 0 +Se 3.69574594 4.44360924 6.93316555 F 0 +Se 3.69574594 9.71255457 9.97519302 F 0 +Se 3.69574594 6.19675016 9.99767113 F 0 +Se 3.69574594 0.92780447 6.95564461 F 0 +Mn 5.56023669 4.57727574 17.13665869 T 1 +Mn 5.08749557 9.71745622 14.04338455 F 0 +Mn 10.79655775 0.25904803 16.94381784 T 1 +Mn 11.25240946 6.20482588 14.04338455 F 0 +Nb 1.32067926 3.84261720 16.35539148 T 1 +Nb 1.97725725 9.71745622 14.04338455 F 0 +Nb 1.54015406 0.64387662 16.57041036 T 1 +Nb 2.03282018 6.20482588 14.04338455 F 0 +Nb 8.45632555 0.78590617 16.91926012 T 1 +Nb 8.14217091 6.20482588 14.04338455 F 0 +Nb 7.79110557 5.07844983 17.08533403 T 1 +Nb 8.19773388 9.71745622 14.04338455 F 0 +Nb 8.16995239 2.69219589 14.04338455 F 0 +Nb 8.43859041 8.36989071 16.87682802 T 1 +Nb 2.00503874 2.69219589 14.04338455 F 0 +Nb 1.78060842 8.18423085 16.63467687 T 1 +Se 6.47924519 2.70517349 12.01353264 F 0 +Se 6.50527018 8.01009494 15.20173344 T 1 +Se 6.38925168 4.41021740 14.92562381 T 1 +Se 6.47924519 9.71255457 12.02752113 F 0 +Se 6.47924519 6.19675016 12.00504303 F 0 +Se 6.51828337 0.90938324 15.11730565 T 1 +Se 9.86065960 2.67921782 12.01353264 F 0 +Se 10.00735299 8.02357915 15.00677938 T 1 +Se 9.96775558 0.95312765 14.87878795 T 1 +Se 9.86065960 6.20972776 12.02752113 F 0 +Se 9.86065960 9.72553241 12.00504303 F 0 +Se 9.75929744 4.50526292 15.21516733 T 1 +Se 11.95767405 2.27297189 17.46675203 T 1 +Se 0.31433153 7.94816351 13.03120804 F 0 +Se 0.31433153 0.94078231 13.01721954 F 0 +Se 0.18415860 6.21664964 16.03665178 T 1 +Se 0.16884191 9.46625841 18.10935397 T 1 +Se 0.31433153 4.45658731 13.03969765 F 0 +Se 3.41969765 2.50017896 16.35488352 T 1 +Se 3.69574594 7.97411894 13.03120804 F 0 +Se 3.69574594 4.44360924 13.01721954 F 0 +Se 3.68718852 9.70363822 16.08872782 T 1 +Se 3.31195898 5.91648838 16.54431218 T 1 +Se 3.69574594 0.92780447 13.03969765 F 0 +C 7.76430593 2.68370752 18.13719736 T 2 +C 6.61190770 3.36349638 17.89979500 T 2 +H 8.24571597 2.69538190 19.13469316 T 2 +O 8.13898538 6.79160322 18.01016063 T 2 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz new file mode 100644 index 000000000..927f052ca --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz @@ -0,0 +1,720 @@ +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 +Mn 3.71284268 9.28710717 14.10050659 F 0 +Mn 1.51081583 12.40124339 11.89848022 F 0 +Mn 5.94052902 0.71431522 16.00132673 T 1 +Sb 1.51081583 9.28710717 11.89848022 F 0 +Sb 5.93125183 9.24982210 16.46215217 T 1 +Sb 3.71284268 12.40124339 9.69645290 F 0 +Sb 3.71284268 12.40124339 14.10050659 F 0 +Tc 5.91486952 1.50176638 14.10050659 F 0 +Tc 1.51081583 1.50176638 9.69645290 F 0 +Tc 3.75792388 2.10466493 15.99060204 T 1 +Tc 3.71284268 1.50176638 11.89848022 F 0 +Tc 3.38484100 10.23859259 15.82892155 T 1 +Tc 3.71284268 10.84417528 11.89848022 F 0 +Tc 1.51081583 10.84417528 9.69645290 F 0 +Tc 5.91486952 10.84417528 14.10050659 F 0 +Mn 3.71284268 3.05883473 9.69645290 F 0 +Mn 3.71284268 3.05883473 14.10050659 F 0 +Mn 1.51081583 6.17297047 11.89848022 F 0 +Mn 5.89013594 6.37155191 16.30374526 T 1 +Sb 1.51081583 3.05883473 11.89848022 F 0 +Sb 5.94282952 3.02399036 17.53768304 T 1 +Sb 3.71284268 6.17297047 9.69645290 F 0 +Sb 3.71284268 6.17297047 14.10050659 F 0 +Tc 5.91486952 7.73003834 14.10050659 F 0 +Tc 1.51081583 7.73003834 9.69645290 F 0 +Tc 3.56772749 7.61854084 16.32781628 T 1 +Tc 3.71284268 7.73003834 11.89848022 F 0 +Tc 3.99188425 4.72346176 16.31600423 T 1 +Tc 3.71284268 4.61590260 11.89848022 F 0 +Tc 1.51081583 4.61590260 9.69645290 F 0 +Tc 5.91486952 4.61590260 14.10050659 F 0 +Mn 8.11689636 9.28710717 9.69645290 F 0 +Mn 8.11689636 9.28710717 14.10050659 F 0 +Mn 5.91486952 12.40124339 11.89848022 F 0 +Mn 1.52172840 0.75453215 16.00654977 T 1 +Sb 5.91486952 9.28710717 11.89848022 F 0 +Sb 1.55180270 8.97222132 17.67986932 T 1 +Sb 8.11689636 12.40124339 9.69645290 F 0 +Sb 8.11689636 12.40124339 14.10050659 F 0 +Tc 1.51081583 1.50176638 14.10050659 F 0 +Tc 5.91486952 1.50176638 9.69645290 F 0 +Tc 8.10947046 2.08761324 15.98929954 T 1 +Tc 8.11689636 1.50176638 11.89848022 F 0 +Tc 8.46268951 10.26978163 15.81910234 T 1 +Tc 8.11689636 10.84417528 11.89848022 F 0 +Tc 5.91486952 10.84417528 9.69645290 F 0 +Tc 1.51081583 10.84417528 14.10050659 F 0 +Mn 8.11689636 3.05883473 9.69645290 F 0 +Mn 8.11689636 3.05883473 14.10050659 F 0 +Mn 5.91486952 6.17297047 11.89848022 F 0 +Mn 1.54323114 6.48797686 16.05912699 T 1 +Sb 5.91486952 3.05883473 11.89848022 F 0 +Sb 1.54175983 3.62568727 16.82652144 T 1 +Sb 8.11689636 6.17297047 9.69645290 F 0 +Sb 8.11689636 6.17297047 14.10050659 F 0 +Tc 1.51081583 7.73003834 14.10050659 F 0 +Tc 5.91486952 7.73003834 9.69645290 F 0 +Tc 8.34685494 7.64457924 16.35388079 T 1 +Tc 8.11689636 7.73003834 11.89848022 F 0 +Tc 7.91006592 4.71012654 16.29956043 T 1 +Tc 8.11689636 4.61590260 11.89848022 F 0 +Tc 5.91486952 4.61590260 9.69645290 F 0 +Tc 1.51081583 4.61590260 14.10050659 F 0 +C 4.42586488 6.24513982 17.61403241 T 2 +C 4.46947578 6.26842102 19.12317463 T 2 +H 3.44811772 6.15309523 19.53201262 T 2 +H 4.88669532 7.21707896 19.50992351 T 2 +H 5.08892980 5.44166108 19.52210982 T 2 +C 7.37358066 6.29108963 17.37295183 T 2 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.55886305 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.95241365 0.72181791 16.00722666 T 1 0.00238100 -0.00293600 -0.00533600 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.96525405 9.26996154 16.45464840 T 1 -0.00273200 -0.00797000 -0.00217500 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.77925792 2.12062732 15.99177833 T 1 0.00506900 -0.00184500 -0.00363100 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.38502159 10.22847092 15.83484153 T 1 0.00080300 0.00902500 0.00563500 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.96651881 6.36266936 16.22560934 T 1 0.00598900 0.00734900 0.02290700 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.97055377 3.01627008 17.55054623 T 1 -0.00128800 -0.00250200 0.00117900 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.62761824 7.59713348 16.35889520 T 1 0.00654600 0.00197000 -0.00126400 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.05310665 4.74384818 16.34013929 T 1 -0.00092900 -0.00223800 -0.00364300 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.54479666 0.75974756 16.00798533 T 1 -0.00000700 -0.00279500 -0.00284400 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.61060144 8.95123525 17.71811938 T 1 -0.00260500 0.01353800 -0.00344500 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.12990748 2.07732669 15.99127713 T 1 0.00108400 -0.01024100 0.01802300 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.51587892 10.25914600 15.83152171 T 1 -0.00094500 0.00741100 0.00262000 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.60771237 6.48460678 16.06560104 T 1 0.00272300 -0.00452700 0.00364300 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.58794925 3.62358682 16.84398298 T 1 -0.00343800 -0.00270000 -0.00512500 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.42479507 7.65222057 16.34259682 T 1 -0.00268200 -0.00597700 0.00266300 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.96902294 4.68073503 16.27591128 T 1 -0.00015200 0.00963800 0.00553900 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.60457587 6.27831408 17.61763177 T 2 -0.01780500 0.00552800 -0.00035600 +C 4.94147693 6.34736441 19.09609328 T 2 -0.07999700 -0.00944400 0.01863300 +H 4.75782217 7.35623215 19.50745958 T 2 -0.07052300 -0.00877700 0.00289400 +H 6.01671380 6.13249639 19.23746512 T 2 -0.10183000 -0.04920500 0.08522700 +H 4.36982615 5.61752933 19.69510843 T 2 -0.14679000 0.02132800 -0.00756400 +C 7.44972770 6.27797139 17.30966602 T 2 -0.00247600 0.00661700 0.00241800 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.35699902 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.93963983 0.72505478 16.00937470 T 1 0.00371500 -0.01519100 -0.00108800 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.95055670 9.28118096 16.45234317 T 1 0.02700400 -0.00462700 -0.00091800 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.77141255 2.12742893 15.99448078 T 1 0.00143500 -0.00929900 -0.00434500 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.36544728 10.22255374 15.83704373 T 1 0.03522000 -0.00367300 0.00109200 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.95873647 6.35803712 16.16984446 T 1 0.03283900 -0.00083200 0.04754600 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.95987367 3.00565384 17.56480339 T 1 0.01531400 0.01168300 -0.03470800 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.61406322 7.59647608 16.37079658 T 1 0.03071300 -0.00213800 0.00627900 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.04699429 4.74472435 16.34000720 T 1 -0.00196800 0.00398500 0.00761000 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.53655526 0.77119121 16.01199171 T 1 0.00767200 -0.03182600 -0.00723100 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.59490902 8.95227965 17.72585920 T 1 0.02326000 0.01550200 0.00391100 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.11940253 2.07925444 15.99282768 T 1 0.01561600 -0.01109300 -0.00257800 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.50571158 10.26201357 15.82987577 T 1 0.01899100 0.01224900 0.00350300 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.59945979 6.48841405 16.07388918 T 1 0.03817500 -0.00678700 -0.00980200 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.57580962 3.63448180 16.83920437 T 1 0.03470000 -0.02202100 -0.00104500 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.41857509 7.65573578 16.33698221 T 1 0.04998900 0.02633900 -0.02880600 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.94953868 4.67279592 16.26671609 T 1 0.05711400 -0.01721300 -0.02639900 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.63560259 6.28566614 17.59784039 T 2 0.02436900 0.01628200 0.01069200 +C 5.14086592 6.36857982 19.02806138 T 2 -0.11388000 -0.00134900 0.07877500 +H 4.97150375 7.36426317 19.47311853 T 2 -0.16982000 -0.00510600 0.04772200 +H 6.23804976 6.22580789 18.99391599 T 2 -0.15503900 -0.05092500 0.28534100 +H 4.72541522 5.59208716 19.69103318 T 2 -0.25113300 0.02718200 0.03689400 +C 7.44029678 6.28004815 17.27472306 T 2 0.05530200 -0.00362000 -0.04994600 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.92396405 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.94057213 0.73387231 16.01138109 T 1 -0.01369700 -0.01933800 0.00080000 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93724042 9.29048576 16.45158221 T 1 -0.00171300 -0.01066600 -0.00084900 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76252966 2.13507788 15.99617410 T 1 0.00213000 -0.00640900 0.00319100 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.34028332 10.21138696 15.84260515 T 1 0.01616600 -0.00318900 -0.00126600 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.92031938 6.35735576 16.12847292 T 1 0.09037900 -0.01007700 0.08722600 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.94073476 2.99559516 17.58774359 T 1 0.00557100 -0.00239300 -0.03696900 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.58122479 7.60215597 16.36897774 T 1 0.00818000 -0.00584500 0.05057100 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.02727523 4.74179727 16.33821849 T 1 -0.01709200 0.00718400 0.00037000 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.52989210 0.79090213 16.01673213 T 1 0.00465400 -0.03676200 -0.00836500 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.55753536 8.93212868 17.72794591 T 1 0.05321000 0.04560900 0.03101700 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.10644161 2.09886622 15.99468837 T 1 0.01365900 -0.07184600 -0.00555700 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.50882269 10.24757465 15.83383584 T 1 -0.01417500 0.05596400 -0.01637800 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.55875290 6.48908978 16.08674202 T 1 0.04535700 -0.00545300 -0.03768900 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.54668155 3.65578115 16.83873261 T 1 0.01576200 -0.04425400 -0.00880300 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.36706662 7.62948971 16.36771472 T 1 0.15147500 0.09531000 -0.07574400 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.88598961 4.69400186 16.29560059 T 1 0.09095200 -0.10678400 -0.08589100 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.60770127 6.27537621 17.58624724 T 2 0.10927000 0.09158100 -0.10694400 +C 5.25658432 6.37478805 18.94624852 T 2 0.50211200 -0.02014000 0.10569800 +H 5.16853681 7.37299548 19.40975572 T 2 -0.23049600 -0.03800300 0.08601100 +H 6.39364089 6.27595727 18.69460540 T 2 -1.06934200 -0.04036600 0.87109200 +H 4.98414027 5.57557545 19.65839320 T 2 -0.18396000 0.10036800 0.02430200 +C 7.37721750 6.27704442 17.33703561 T 2 0.34459300 0.03374800 -0.63086700 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.39462202 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.94266515 0.73665151 16.01086822 T 1 0.00187200 -0.00320600 0.00633800 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93685484 9.29075077 16.45307959 T 1 0.00500800 -0.00145800 0.00572600 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76420108 2.13441234 15.99610252 T 1 -0.00700000 -0.00096200 -0.00062400 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.33730424 10.21204839 15.84291296 T 1 0.00658000 -0.00336800 0.00641000 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.90408554 6.36119208 16.11418614 T 1 -0.00339500 0.00205600 0.01681300 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93907850 2.99595551 17.59530976 T 1 -0.00567200 0.00339300 -0.00753300 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.57799147 7.60511847 16.35853160 T 1 -0.00175100 0.01288300 -0.00505300 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.02871034 4.74086105 16.33569646 T 1 -0.00291500 -0.00153300 -0.00081200 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.52952198 0.79721935 16.01755783 T 1 0.00400300 -0.00647800 -0.00060100 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.54823419 8.92471868 17.72074483 T 1 -0.00269400 -0.00257900 -0.00132500 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.10398054 2.11378401 15.99530594 T 1 0.00506500 -0.00566400 0.01763500 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.50995349 10.23802456 15.83556137 T 1 0.00219100 0.01104300 0.00785700 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.54952607 6.49070386 16.09233213 T 1 -0.00023800 0.00035800 -0.00386300 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.54084549 3.66310734 16.84198192 T 1 -0.00459000 -0.00997400 0.00827000 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.34194342 7.61127694 16.38475634 T 1 -0.00038200 0.00750500 0.01275400 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.86794003 4.71189514 16.31124945 T 1 0.01291800 -0.00575000 0.01272800 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.58846575 6.25685059 17.60889385 T 2 0.00214200 0.00528700 0.02455200 +C 5.15439257 6.38085856 18.93011235 T 2 0.01032000 0.00819200 0.01726400 +H 5.20986623 7.38051378 19.39105944 T 2 -0.00059500 -0.02302600 -0.02272000 +H 6.59619874 6.28554890 18.52781724 T 2 -0.00263800 0.00846600 0.02200400 +H 5.01482259 5.56146421 19.65493784 T 2 -0.00941400 0.03268500 -0.00910900 +C 7.30920266 6.27117425 17.45739996 T 2 0.01287100 -0.01031400 0.00326800 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.73466687 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.94357344 13.19686032 16.01160530 T 1 0.00651900 0.01482600 0.00550400 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93808852 9.28574082 16.45855757 T 1 0.00883100 -0.02917000 0.02729400 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76621867 2.13647955 15.99557527 T 1 0.01215600 0.01058100 -0.00052900 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.34427332 10.21912896 15.83812964 T 1 0.03010200 0.01899000 -0.01825300 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.89889353 6.39463072 16.13399460 T 1 -0.01112000 0.14594300 0.10821400 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93945794 2.99850309 17.59547228 T 1 -0.00688300 0.00881200 0.01365300 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.58162181 7.60684712 16.33826290 T 1 0.00622700 0.00369700 -0.08099400 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.02758074 4.73507035 16.33419936 T 1 -0.01593600 -0.01292200 0.00591400 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.53191400 0.79887109 16.01643537 T 1 0.01951300 0.00398500 -0.00367300 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.54497649 8.91933642 17.71252292 T 1 -0.01577300 -0.02851800 -0.04801800 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.10040665 2.12218145 15.99839227 T 1 -0.01355300 0.03739300 0.01315600 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.51096374 10.22868305 15.83989674 T 1 0.00038300 -0.03136900 0.01187600 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.55594698 6.49022316 16.08886472 T 1 0.01893600 -0.00745900 -0.01522800 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.53968241 3.66738528 16.84582788 T 1 -0.01196500 0.02395000 0.01679200 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.33874250 7.61468521 16.36452841 T 1 -0.02223800 0.00552900 -0.06865000 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.86484278 4.70750438 16.30151623 T 1 -0.01430400 -0.00832300 -0.03183400 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.53511092 6.23896825 17.65267119 T 2 -0.21530400 -0.09962300 0.18777700 +C 4.98142552 6.39182515 18.95170409 T 2 -0.72648000 0.03933800 0.06640500 +H 5.21182602 7.37881805 19.37866080 T 2 0.00696300 0.00246000 -0.05857500 +H 6.82926566 6.28549218 18.49832316 T 2 0.98406600 0.00381200 -0.11801000 +H 5.00285548 5.55167474 19.66164917 T 2 -0.05345000 -0.01706800 0.01816200 +C 7.31992070 6.26275603 17.48447128 T 2 0.02296100 -0.04291100 0.13670300 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.02825561 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.93789441 13.19933768 16.01122960 T 1 0.00006500 0.00251800 0.00086000 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93187688 9.27441193 16.47033679 T 1 0.00816400 -0.03191300 0.02336300 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76567561 2.14059388 15.99756413 T 1 0.00626200 0.00298800 0.00408800 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.35485452 10.22641780 15.83336270 T 1 0.03387000 0.00382200 0.00103500 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.89621993 6.43622432 16.20587874 T 1 -0.00520200 0.08672200 0.17039900 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93606663 2.99239696 17.60053662 T 1 -0.01108900 0.01137800 0.00175400 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.57593218 7.60760229 16.32634689 T 1 -0.01929200 0.01342800 -0.03226900 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.02303162 4.72612622 16.33226297 T 1 -0.02555100 -0.01932200 -0.01126200 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.53038374 0.80475170 16.01727167 T 1 0.01793400 -0.00880900 -0.00635600 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.53760436 8.91472058 17.69600443 T 1 -0.01839600 -0.01562900 -0.03262400 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.09469260 2.12378765 16.00125381 T 1 0.00716600 0.02746200 -0.00626700 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.49725694 10.22495963 15.84177093 T 1 -0.01073900 0.00608700 0.00045500 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.55402746 6.48470788 16.07342114 T 1 0.01033600 -0.01147600 -0.02570600 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.52994438 3.67249337 16.84462767 T 1 -0.01198500 0.00469900 -0.00939700 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.32437690 7.62007691 16.33398559 T 1 -0.03000200 0.00804400 -0.06810700 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.84225639 4.70218277 16.29485532 T 1 -0.05021400 -0.01242300 -0.01430800 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.44841075 6.22783854 17.67693541 T 2 -0.19626900 -0.01937800 0.07944900 +C 4.89042058 6.39033355 18.96387144 T 2 -0.24442300 -0.00406700 0.02629700 +H 5.17913647 7.37189575 19.36694539 T 2 -0.08612300 0.00706200 -0.03013100 +H 7.07865217 6.29140092 18.55628832 T 2 0.55892100 -0.00267800 0.13838000 +H 4.98953012 5.54306549 19.65953062 T 2 -0.07389900 -0.01195800 0.01341000 +C 7.36038172 6.25348336 17.49559605 T 2 0.09877800 -0.01661700 0.05369600 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.20925776 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.93941190 13.19904713 16.01074468 T 1 -0.01400500 0.00499000 -0.00442000 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.92622925 9.25520421 16.47861098 T 1 -0.01181500 -0.04119400 0.02193800 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76871187 2.14203693 15.99816285 T 1 -0.02006500 -0.00021600 -0.00249500 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.36542962 10.22993837 15.83188737 T 1 0.03335800 0.00241500 -0.00023800 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.90118632 6.45749521 16.32679802 T 1 0.01449300 0.02429200 0.15660100 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.93285773 2.99715519 17.59453957 T 1 -0.00301000 -0.00243200 0.00340600 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.56130243 7.61157020 16.31423212 T 1 -0.02576500 0.01372200 -0.00496700 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.00611225 4.72328203 16.32633516 T 1 -0.02585800 -0.00767000 0.00055200 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.53800981 0.80400430 16.01510425 T 1 -0.00764600 -0.00354400 -0.00554600 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.52400916 8.90781825 17.67891381 T 1 -0.03618000 0.01141100 -0.03095200 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.09165858 2.12931793 15.99956175 T 1 -0.00705700 -0.00666400 -0.00219500 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.47978077 10.22535210 15.83865714 T 1 -0.04232700 0.01754700 -0.02720200 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.54296024 6.47528853 16.05272615 T 1 -0.02194900 -0.01072600 -0.01379600 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.52228682 3.66911110 16.83950630 T 1 -0.02537600 0.00086300 -0.00715200 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.30178385 7.61845421 16.31933651 T 1 -0.04971900 0.00880600 -0.02961900 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.83046256 4.71094816 16.30680969 T 1 -0.03529000 0.01222800 -0.00385000 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 4.34156282 6.23687916 17.68231685 T 2 -0.16107000 0.02510900 0.01245600 +C 4.87352707 6.39179445 18.93654317 T 2 -0.02818500 -0.01904800 -0.03462400 +H 5.13038530 7.37741031 19.34851807 T 2 -0.09219100 0.01774100 -0.01005500 +H 7.31005289 6.28656038 18.63958935 T 2 0.34765900 -0.00921400 0.11552900 +H 5.04211422 5.53476099 19.60873948 T 2 0.04214000 0.00039000 -0.06651000 +C 7.42456010 6.24459779 17.55085118 T 2 0.09293100 -0.02562800 0.06994900 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.83943182 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.94515561 13.16716193 15.99669814 T 1 -0.00314900 0.00562800 -0.00998700 +Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.94808905 9.17684266 16.49646679 T 1 0.01526100 -0.03367400 -0.00984700 +Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.76860618 2.09765945 15.98790640 T 1 -0.00410600 -0.02735300 0.00337900 +Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.40065154 10.23373087 15.82583033 T 1 0.01988700 0.00873600 0.00020800 +Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.93014263 6.34330631 16.25840485 T 1 0.00823900 -0.04956600 -0.03611300 +Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 5.95839071 2.95013497 17.60781363 T 1 0.01686600 -0.02688200 0.02756900 +Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 3.58352383 7.70128622 16.21495338 T 1 0.00570900 0.05353500 -0.04681400 +Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 4.18351720 4.83744945 16.49964959 T 1 0.09180600 0.05625600 0.08594700 +Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.53984858 0.74596785 15.99585700 T 1 -0.00003700 -0.01847700 -0.00115300 +Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.49598805 8.92969059 17.64813678 T 1 -0.01130800 0.00023500 -0.01313600 +Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.10046974 2.08581439 15.99404988 T 1 0.00850700 -0.02010500 0.00094800 +Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.44672454 10.21311061 15.82193552 T 1 -0.01551600 -0.01524800 -0.00679400 +Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Mn 1.70077438 6.27540511 16.45838068 T 1 0.07270700 -0.08018400 0.19413700 +Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Sb 1.56621549 3.56579319 16.80167918 T 1 0.01339200 -0.04821000 -0.00994400 +Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 8.32781728 7.60618678 16.30149299 T 1 0.01736200 -0.00152900 -0.01618000 +Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 7.89781986 4.70184407 16.28768485 T 1 0.01970500 -0.00634000 -0.01523500 +Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 +Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 +Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 +C 3.30188255 6.30475429 17.67108880 T 2 -0.44555700 0.03834700 0.02882200 +C 4.28156062 5.98223595 18.64405755 T 2 -0.27120900 -0.17077400 -0.12438700 +H 5.02137925 6.76581568 18.89338439 T 2 -0.05604200 -0.26467800 -0.19279500 +H 7.35050193 6.25794211 18.61030068 T 2 0.00182600 0.00485800 -0.01771100 +H 4.21087438 5.22868960 19.44066145 T 2 -0.36021400 -0.12297800 -0.07962200 +C 7.41955216 6.21337427 17.50892379 T 2 -0.01627700 -0.00848800 -0.01508800 +70 +Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" +Mn 3.71284268 9.28710717 9.69645290 F 0 +Mn 3.71284268 9.28710717 14.10050659 F 0 +Mn 1.51081583 12.40124339 11.89848022 F 0 +Mn 5.89003446 11.69546776 15.98567548 T 1 +Sb 1.51081583 9.28710717 11.89848022 F 0 +Sb 5.86172072 9.28463614 17.53471348 T 1 +Sb 3.71284268 12.40124339 9.69645290 F 0 +Sb 3.71284268 12.40124339 14.10050659 F 0 +Tc 5.91486952 1.50176638 14.10050659 F 0 +Tc 1.51081583 1.50176638 9.69645290 F 0 +Tc 3.74919427 1.98023452 15.85801176 T 1 +Tc 3.71284268 1.50176638 11.89848022 F 0 +Tc 3.75965572 10.29348045 15.90574194 T 1 +Tc 3.71284268 10.84417528 11.89848022 F 0 +Tc 1.51081583 10.84417528 9.69645290 F 0 +Tc 5.91486952 10.84417528 14.10050659 F 0 +Mn 3.71284268 3.05883473 9.69645290 F 0 +Mn 3.71284268 3.05883473 14.10050659 F 0 +Mn 1.51081583 6.17297047 11.89848022 F 0 +Mn 5.85499593 6.33290230 16.22933176 T 1 +Sb 1.51081583 3.05883473 11.89848022 F 0 +Sb 5.85122584 3.44043410 16.75133048 T 1 +Sb 3.71284268 6.17297047 9.69645290 F 0 +Sb 3.71284268 6.17297047 14.10050659 F 0 +Tc 5.91486952 7.73003834 14.10050659 F 0 +Tc 1.51081583 7.73003834 9.69645290 F 0 +Tc 3.88314048 7.63798626 16.33083380 T 1 +Tc 3.71284268 7.73003834 11.89848022 F 0 +Tc 3.57865994 4.77407931 16.35896122 T 1 +Tc 3.71284268 4.61590260 11.89848022 F 0 +Tc 1.51081583 4.61590260 9.69645290 F 0 +Tc 5.91486952 4.61590260 14.10050659 F 0 +Mn 8.11689636 9.28710717 9.69645290 F 0 +Mn 8.11689636 9.28710717 14.10050659 F 0 +Mn 5.91486952 12.40124339 11.89848022 F 0 +Mn 1.46125838 0.52664936 15.90244321 T 1 +Sb 5.91486952 9.28710717 11.89848022 F 0 +Sb 1.48407410 9.06748400 16.66693881 T 1 +Sb 8.11689636 12.40124339 9.69645290 F 0 +Sb 8.11689636 12.40124339 14.10050659 F 0 +Tc 1.51081583 1.50176638 14.10050659 F 0 +Tc 5.91486952 1.50176638 9.69645290 F 0 +Tc 7.97697032 2.00136661 15.85888083 T 1 +Tc 8.11689636 1.50176638 11.89848022 F 0 +Tc 8.01744928 10.27429167 15.92737955 T 1 +Tc 8.11689636 10.84417528 11.89848022 F 0 +Tc 5.91486952 10.84417528 9.69645290 F 0 +Tc 1.51081583 10.84417528 14.10050659 F 0 +Mn 8.11689636 3.05883473 9.69645290 F 0 +Mn 8.11689636 3.05883473 14.10050659 F 0 +Mn 5.91486952 6.17297047 11.89848022 F 0 +Mn 1.41570430 6.35723027 16.25356354 T 1 +Sb 5.91486952 3.05883473 11.89848022 F 0 +Sb 1.43040152 3.27788298 16.74248801 T 1 +Sb 8.11689636 6.17297047 9.69645290 F 0 +Sb 8.11689636 6.17297047 14.10050659 F 0 +Tc 1.51081583 7.73003834 14.10050659 F 0 +Tc 5.91486952 7.73003834 9.69645290 F 0 +Tc 7.90324044 7.68257582 16.29377731 T 1 +Tc 8.11689636 7.73003834 11.89848022 F 0 +Tc 8.09686019 4.82616029 16.33581980 T 1 +Tc 8.11689636 4.61590260 11.89848022 F 0 +Tc 5.91486952 4.61590260 9.69645290 F 0 +Tc 1.51081583 4.61590260 14.10050659 F 0 +C 2.84425238 6.36722746 17.53319117 T 2 +C 3.22039488 5.49617474 18.57411627 T 2 +H 4.13875995 5.68389405 19.14279047 T 2 +H 7.09013885 6.22997100 18.65462947 T 2 +H 2.46559912 4.90088946 19.10531690 T 2 +C 7.28784621 6.21141474 17.56880488 T 2 From f25199b58448c2607dc53dc2359a5fdbdb6cc718 Mon Sep 17 00:00:00 2001 From: Hyunwook Jung Date: Thu, 29 Jan 2026 18:42:24 +0100 Subject: [PATCH 04/15] 30 dft reference neb traj added --- .../data/desorption_id_135_6775_14_222-0.xyz | 870 ++++++++++++++ .../data/desorption_id_150_10251_16_211-2.xyz | 710 ++++++++++++ .../data/desorption_id_153_9859_14_100-0.xyz | 550 +++++++++ .../data/desorption_id_15_10898_8_122-6.xyz | 800 +++++++++++++ .../data/desorption_id_181_11171_3_100-1.xyz | 890 ++++++++++++++ .../data/desorption_id_182_8153_14_011-5.xyz | 870 ++++++++++++++ .../data/desorption_id_20_6868_18_222-0.xyz | 880 ++++++++++++++ .../data/desorption_id_240_3075_0_111-1.xyz | 520 +++++++++ .../data/desorption_id_246_8191_5_222-2.xyz | 710 ++++++++++++ .../data/desorption_id_258_8832_5_200-0.xyz | 870 ++++++++++++++ .../data/desorption_id_263_4981_0_211-1.xyz | 1000 ++++++++++++++++ .../data/desorption_id_26_2520_12_111-2.xyz | 680 +++++++++++ .../data/desorption_id_69_2116_3_111-6.xyz | 690 +++++++++++ .../data/desorption_id_72_8324_3_2-1-1-3.xyz | 690 +++++++++++ .../data/desorption_ood_141_2070_15_111-1.xyz | 540 +++++++++ .../data/desorption_ood_227_1204_16_100-4.xyz | 830 +++++++++++++ .../data/desorption_ood_249_10303_1_111-1.xyz | 680 +++++++++++ .../data/desorption_ood_268_6229_10_111-1.xyz | 570 +++++++++ .../data/desorption_ood_87_9841_0_111-1.xyz | 680 +++++++++++ .../data/dissociation_id_108_99_21_111-0.xyz | 300 +++++ .../data/dissociation_id_127_9635_0_100-1.xyz | 680 +++++++++++ .../data/dissociation_id_154_1581_1_111-0.xyz | 760 ++++++++++++ .../data/dissociation_id_181_116_6_111-0.xyz | 770 ++++++++++++ .../dissociation_id_185_6717_33_100-4.xyz | 910 +++++++++++++++ .../dissociation_id_195_6923_47_111-1.xyz | 840 ++++++++++++++ .../dissociation_id_281_2644_33_200-4.xyz | 550 +++++++++ .../data/dissociation_id_397_164_30_100-0.xyz | 420 +++++++ .../dissociation_id_400_6802_46_111-1.xyz | 520 +++++++++ .../dissociation_id_526_4029_53_200-2.xyz | 250 ++++ .../dissociation_id_535_10547_27_211-0.xyz | 670 +++++++++++ .../data/dissociation_id_628_3261_0_100-1.xyz | 680 +++++++++++ .../data/dissociation_id_658_289_32_100-0.xyz | 610 ++++++++++ .../dissociation_ood_205_2717_39_111-5.xyz | 400 +++++++ .../dissociation_ood_240_9937_22_211-1.xyz | 1020 ++++++++++++++++ .../dissociation_ood_268_6292_46_211-5.xyz | 580 ++++++++++ .../dissociation_ood_393_8094_1_100-6.xyz | 760 ++++++++++++ .../dissociation_ood_425_9130_44_100-0.xyz | 680 +++++++++++ .../dissociation_ood_71_9489_25_000-3.xyz | 550 +++++++++ .../dissociation_ood_72_5092_17_211-0.xyz | 1000 ++++++++++++++++ .../data/transfer_id_171_9735_4_222-0.xyz | 910 +++++++++++++++ .../data/transfer_id_295_6103_4_211-0.xyz | 710 ++++++++++++ .../data/transfer_id_2_10414_20_122-4.xyz | 380 ++++++ .../data/transfer_id_306_9788_21_111-0.xyz | 290 +++++ .../data/transfer_id_351_2818_1_000-2.xyz | 700 +++++++++++ .../data/transfer_id_517_4306_4_211-0.xyz | 1030 +++++++++++++++++ .../data/transfer_id_601_1482_1_211-5.xyz | 700 +++++++++++ .../data/transfer_id_610_1068_2_100-2.xyz | 300 +++++ .../data/transfer_id_641_8304_21_011-2.xyz | 530 +++++++++ .../data/transfer_ood_446_7900_3_111-3.xyz | 880 ++++++++++++++ .../data/transfer_ood_519_6938_8_200-5.xyz | 600 ++++++++++ .../data/transfer_ood_567_3215_0_111-0.xyz | 1030 +++++++++++++++++ .../data/transfer_ood_578_10006_4_200-1.xyz | 790 +++++++++++++ .../data/transfer_ood_594_10582_21_100-2.xyz | 210 ++++ .../data/transfer_ood_91_650_15_100-1.xyz | 560 +++++++++ 54 files changed, 36600 insertions(+) create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_181_11171_3_100-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_182_8153_14_011-5.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_258_8832_5_200-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_263_4981_0_211-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_69_2116_3_111-6.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_227_1204_16_100-4.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_87_9841_0_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_108_99_21_111-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_281_2644_33_200-4.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_397_164_30_100-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_400_6802_46_111-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_240_9937_22_211-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_268_6292_46_211-5.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_71_9489_25_000-3.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_601_1482_1_211-5.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_446_7900_3_111-3.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz create mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_91_650_15_100-1.xyz diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz new file mode 100644 index 000000000..eef00aa0e --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz @@ -0,0 +1,870 @@ +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-711.54537086 energy=-711.54537086 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-711.53035272 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00292800 0.17096900 -1.12396000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00032400 -0.28155800 -0.83671700 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 -0.00147600 0.06595100 0.11034500 0.00000000 +Hf 2.32467476 9.50808468 18.24985681 T 1 0.00088900 0.02242400 0.00180200 0.00088900 0.02242400 0.00180200 0.00000000 +Hf 2.32052908 2.06301645 21.24586123 T 1 0.00179600 0.00354700 0.00785100 0.00179600 0.00354700 0.00785100 0.00000000 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00006600 -0.76493000 0.20143100 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00031600 -0.04188000 -1.62284900 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00010400 -0.02798300 -0.27289800 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00111200 -0.03210900 0.54210500 0.00000000 +Hf 4.63095605 5.87725245 19.83941485 T 1 0.00341900 -0.01109100 -0.00342300 0.00341900 -0.01109100 -0.00342300 0.00000000 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00034300 0.26598400 0.00480200 0.00000000 +Ir 4.63138599 11.03461667 18.44143122 T 1 -0.00437200 0.00161100 0.00978900 -0.00437200 0.00161100 0.00978900 0.00000000 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00019900 1.20849000 2.24932100 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00014200 0.00709000 -0.00372400 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00015200 -0.17258800 -0.05917000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 -0.00256100 -0.14741300 -0.10367700 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.02261200 0.33661300 -0.06231600 0.00000000 +Ir 2.31594165 4.18746039 19.44544533 T 1 0.00216800 -0.00402500 0.00655500 0.00216800 -0.00402500 0.00655500 0.00000000 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00205300 1.14483100 1.84266300 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00267600 0.00826100 0.41048200 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 -0.00134800 0.01408000 0.10304000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00507200 -0.33082200 -0.06934000 0.00000000 +Ir 2.31589671 7.45327110 19.94234757 T 1 0.00121700 -0.00881900 0.00467400 0.00121700 -0.00881900 0.00467400 0.00000000 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00144200 -0.31052900 1.38080700 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00129000 -0.10201400 0.11308100 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00020700 -0.09866100 -0.00372800 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00033300 -0.00343900 0.14072200 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00074300 -0.43268000 -0.16188900 0.00000000 +Ir 4.63028593 0.63819274 20.92505201 T 1 0.00286500 -0.00122100 0.01449500 0.00286500 -0.00122100 0.01449500 0.00000000 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00013500 0.27624800 1.58544500 0.00000000 +Sc 4.63282293 9.01692065 20.48160445 T 1 -0.00016500 0.00706100 0.01095500 -0.00016500 0.00706100 0.01095500 0.00000000 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00030500 0.12689100 -1.39779300 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00008200 -0.27922100 -0.74215600 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00170300 0.01370800 0.01621900 0.00000000 +Sc 4.63075169 2.68356213 19.23177056 T 1 0.00393100 0.00732000 0.00780900 0.00393100 0.00732000 0.00780900 0.00000000 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00261300 0.01682600 -1.29855000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00086800 -0.12283600 -0.37277200 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00997700 0.09171900 0.12117900 0.00000000 +Sc 2.29767981 12.66695680 19.03569624 T 1 0.00071400 -0.01114800 -0.00547700 0.00071400 -0.01114800 -0.00547700 0.00000000 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00399600 -0.60284500 -0.77346000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 -0.00334900 0.17095000 -1.12385000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 -0.00080400 -0.28132400 -0.83824700 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00176400 0.06664600 0.11494100 0.00000000 +Hf 6.93675189 9.50893328 18.24799699 T 1 0.00990200 0.00796300 0.01933200 0.00990200 0.00796300 0.01933200 0.00000000 +Hf 6.94039890 2.06281540 21.24690458 T 1 0.00223200 0.00247600 -0.00512900 0.00223200 0.00247600 -0.00512900 0.00000000 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00045800 -0.75998300 0.19859000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00073300 -0.03943400 -1.61585300 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00025400 -0.05036600 -0.32304800 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00036700 -0.02310400 0.52871200 0.00000000 +Hf 9.26282190 5.86885788 19.83902772 T 1 -0.00591300 -0.01132300 -0.00154900 -0.00591300 -0.01132300 -0.00154900 0.00000000 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 -0.00028700 0.25817400 0.01558100 0.00000000 +Ir 9.26171888 11.01898555 18.42210107 T 1 -0.00234800 -0.00262300 0.00776800 -0.00234800 -0.00262300 0.00776800 0.00000000 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00012100 1.21099900 2.25523400 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00033100 0.00621800 0.00307100 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00042200 -0.16903700 -0.04821900 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00198700 -0.14733700 -0.10330200 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 -0.02258800 0.33898100 -0.06527700 0.00000000 +Ir 6.94637254 4.18817255 19.44589533 T 1 -0.00339200 -0.01034800 0.00450700 -0.00339200 -0.01034800 0.00450700 0.00000000 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00179900 1.14445500 1.84321200 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00235900 0.00788200 0.41045500 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00092800 0.01412400 0.10075700 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 -0.00602500 -0.32808700 -0.06436600 0.00000000 +Ir 6.94791479 7.45308707 19.94293395 T 1 -0.00171000 -0.00368700 -0.00380700 -0.00171000 -0.00368700 -0.00380700 0.00000000 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00071800 -0.31061800 1.38102000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00077400 -0.10203300 0.11348000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00002100 -0.10548100 -0.01894100 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00015500 -0.00692600 0.14290800 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00090600 -0.41060800 -0.06091500 0.00000000 +Ir 9.26123526 0.65334786 20.92396113 T 1 0.00042800 -0.00018600 0.00923000 0.00042800 -0.00018600 0.00923000 0.00000000 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00025400 0.27808500 1.58374200 0.00000000 +Sc 9.26317321 8.99506311 20.40927608 T 1 -0.00283200 0.00205900 0.00676000 -0.00283200 0.00205900 0.00676000 0.00000000 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00079400 0.12143200 -1.39670500 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00046400 -0.28040900 -0.73808000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 -0.00267500 0.02137700 0.01043500 0.00000000 +Sc 9.26205282 2.68384203 19.23353935 T 1 -0.00802200 0.00142800 0.00564200 -0.00802200 0.00142800 0.00564200 0.00000000 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 -0.00306000 0.01684000 -1.29901800 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00132300 -0.12204900 -0.37288800 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 -0.00864700 0.09170400 0.12472200 0.00000000 +Sc 6.96498773 12.66629129 19.03617770 T 1 0.00307800 -0.00406500 -0.00202200 0.00307800 -0.00406500 -0.00202200 0.00000000 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00451200 -0.60301500 -0.77287100 0.00000000 +N 4.73460111 10.43319054 22.41038628 T 2 0.00423100 -0.01662100 -0.00272600 0.00423100 -0.01662100 -0.00272600 0.00000000 +H 5.59350378 10.28017324 22.96501949 T 2 0.00354000 -0.00308500 0.01389600 0.00354000 -0.00308500 0.01389600 0.00000000 +H 3.95089081 10.32130182 23.07579846 T 2 -0.00431700 0.03715900 -0.00421700 -0.00431700 0.03715900 -0.00421700 0.00000000 +O 4.75377201 11.85363196 22.08618187 T 2 0.00922000 -0.01236100 -0.00405400 0.00922000 -0.01236100 -0.00405400 0.00000000 +H 4.69231819 11.87025120 21.08112562 T 2 -0.00972100 0.00334400 -0.00058700 -0.00972100 0.00334400 -0.00058700 0.00000000 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.47804173 energy=-711.47804173 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.32602984 9.50886825 18.25225591 T 1 -0.00265800 -0.00117000 -0.00315300 -0.00265800 -0.00117000 -0.00315300 +Hf 2.31822417 2.06073220 21.24826267 T 1 0.00700400 0.00090300 0.00110300 0.00700400 0.00090300 0.00110300 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63118898 5.88701114 19.83902430 T 1 -0.00111000 -0.00766500 0.00483900 -0.00111000 -0.00766500 0.00483900 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63132028 11.02538390 18.44501685 T 1 -0.00420900 0.01170900 -0.00232800 -0.00420900 0.01170900 -0.00232800 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31613771 4.18627787 19.44695003 T 1 -0.00307700 -0.00082900 0.00439200 -0.00307700 -0.00082900 0.00439200 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31798219 7.45711554 19.94669353 T 1 -0.00357300 -0.00102400 -0.00587200 -0.00357300 -0.00102400 -0.00587200 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63093702 0.63524503 20.93545684 T 1 -0.00105500 0.00861100 -0.00624900 -0.00105500 0.00861100 -0.00624900 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63074233 9.04021835 20.49968788 T 1 0.00022700 -0.00388400 -0.00494100 0.00022700 -0.00388400 -0.00494100 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63092356 2.68406592 19.23695775 T 1 0.00020400 0.00974700 0.00360800 0.00020400 0.00974700 0.00360800 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.30677792 12.66256201 19.03657434 T 1 -0.00611700 0.00436200 -0.00230800 -0.00611700 0.00436200 -0.00230800 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.93540675 9.50817965 18.25182172 T 1 0.00546200 0.00022700 -0.00113800 0.00546200 0.00022700 -0.00113800 +Hf 6.94357925 2.05981567 21.24840771 T 1 -0.00485800 0.00403100 0.00136400 -0.00485800 0.00403100 0.00136400 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00054475 5.87085083 19.83923598 T 1 -0.00108000 -0.00643500 -0.00081200 -0.00108000 -0.00643500 -0.00081200 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26151650 11.01863896 18.42376986 T 1 0.00197300 0.00283200 -0.00186000 0.00197300 0.00283200 -0.00186000 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 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0.00098600 -0.00350500 -0.01082800 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26221734 0.64926140 20.92565506 T 1 -0.00215900 -0.00255600 0.00219100 -0.00215900 -0.00255600 0.00219100 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00027900 8.99947547 20.41028171 T 1 0.00049400 -0.00849600 0.01199400 0.00049400 -0.00849600 0.01199400 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00007864 2.68320508 19.23517885 T 1 -0.00044900 0.00488200 0.00303500 -0.00044900 0.00488200 0.00303500 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.95789939 12.66209840 19.03569645 T 1 0.00419400 0.00402800 -0.00082100 0.00419400 0.00402800 -0.00082100 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.68666738 10.08001156 22.70801621 T 2 -0.01433400 -0.01014700 -0.02780600 -0.01433400 -0.01014700 -0.02780600 +H 5.49144640 9.70545388 23.24033226 T 2 -0.01612400 0.00447100 -0.01689500 -0.01612400 0.00447100 -0.01689500 +H 3.85135551 9.85855999 23.27800795 T 2 0.01590000 -0.01906200 -0.02379500 0.01590000 -0.01906200 -0.02379500 +O 4.83204682 11.52667026 22.82225753 T 2 0.00738200 -0.02639000 -0.09405300 0.00738200 -0.02639000 -0.09405300 +H 4.75229364 11.84762991 21.89085121 T 2 0.00925300 -0.01108200 -0.05362300 0.00925300 -0.01108200 -0.05362300 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.30029614 energy=-711.30029614 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.33107045 9.50861397 18.25598000 T 1 -0.00274500 0.00864300 0.00494400 -0.00274500 0.00864300 0.00494400 +Hf 2.31750521 2.06324164 21.24727139 T 1 0.00347100 0.00255800 0.00339300 0.00347100 0.00255800 0.00339300 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63103520 5.90693586 19.84381750 T 1 -0.00082600 0.01001100 0.00166900 -0.00082600 0.01001100 0.00166900 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63123364 11.02241994 18.44453762 T 1 0.00092900 0.00017000 0.00389500 0.00092900 0.00017000 0.00389500 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31390462 4.19202966 19.44783578 T 1 0.00514200 -0.00340900 -0.00052300 0.00514200 -0.00340900 -0.00052300 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.32454418 7.47076479 19.95250110 T 1 0.00292500 -0.00211300 0.00183900 0.00292500 -0.00211300 0.00183900 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63125241 0.64230920 20.93467906 T 1 -0.00089200 -0.00461100 -0.00319000 -0.00089200 -0.00461100 -0.00319000 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63597753 9.08677014 20.54668983 T 1 -0.00015100 0.00783800 0.00349100 -0.00015100 0.00783800 0.00349100 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63116517 2.69271922 19.23917192 T 1 0.00013200 0.00124300 0.00034200 0.00013200 0.00124300 0.00034200 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.30765371 12.66432143 19.03603721 T 1 0.00196200 0.00041000 -0.00447200 0.00196200 0.00041000 -0.00447200 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.93185158 9.50873125 18.25444694 T 1 0.00302400 0.00749100 0.00427200 0.00302400 0.00749100 0.00427200 +Hf 6.94559544 2.06314525 21.24742093 T 1 -0.00674000 0.00349300 0.00299100 -0.00674000 0.00349300 0.00299100 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00021662 5.87776498 19.84073614 T 1 0.00256700 -0.01592900 -0.00449400 0.00256700 -0.01592900 -0.00449400 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26201397 11.01897029 18.42537713 T 1 0.00035700 0.00682200 -0.01144400 0.00035700 0.00682200 -0.01144400 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94888243 4.19188359 19.44768454 T 1 -0.00613400 -0.00423700 -0.00006100 -0.00613400 -0.00423700 -0.00006100 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.93827129 7.46984816 19.95186971 T 1 -0.00430100 0.00281000 0.00453500 -0.00430100 0.00281000 0.00453500 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26198066 0.65004817 20.92525412 T 1 -0.00167600 -0.00107800 0.00586900 -0.00167600 -0.00107800 0.00586900 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00007903 9.00476027 20.41281472 T 1 0.00125500 -0.00512800 0.00410500 0.00125500 -0.00512800 0.00410500 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00043678 2.68684857 19.23506560 T 1 -0.00074000 -0.00088300 0.00242600 -0.00074000 -0.00088300 0.00242600 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.95581368 12.66456585 19.03466639 T 1 -0.00152100 -0.00155500 -0.00225400 -0.00152100 -0.00155500 -0.00225400 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.69819496 10.19974604 22.99518220 T 2 -0.00583800 -0.04367000 -0.10175300 -0.00583800 -0.04367000 -0.10175300 +H 5.49668708 9.78717210 23.50985639 T 2 -0.00774300 -0.03925600 -0.09913300 -0.00774300 -0.03925600 -0.09913300 +H 3.86848417 9.92923271 23.55313871 T 2 -0.00928800 -0.06045600 -0.10133200 -0.00928800 -0.06045600 -0.10133200 +O 4.83740195 11.62774398 23.28867380 T 2 0.00721000 -0.03883800 -0.14508300 0.00721000 -0.03883800 -0.14508300 +H 4.77036863 12.06429273 22.41112860 T 2 -0.00003900 -0.07368100 -0.09276100 -0.00003900 -0.07368100 -0.09276100 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.06695725 energy=-711.06695725 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.32892390 9.51000691 18.25516350 T 1 -0.00221500 -0.00061400 0.00155400 -0.00221500 -0.00061400 0.00155400 +Hf 2.31673879 2.06512866 21.24733219 T 1 0.00105000 -0.00296000 -0.00055800 0.00105000 -0.00296000 -0.00055800 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63102919 5.90066006 19.84225227 T 1 -0.00038300 0.00544500 0.00133100 -0.00038300 0.00544500 0.00133100 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63098333 11.01948640 18.44068567 T 1 0.00090800 0.00742400 0.00513800 0.00090800 0.00742400 0.00513800 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31350355 4.19183248 19.44656594 T 1 0.00307400 -0.00089900 -0.00069600 0.00307400 -0.00089900 -0.00069600 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.32538096 7.46859034 19.95052484 T 1 0.00164800 0.00093500 -0.00096800 0.00164800 0.00093500 -0.00096800 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63115364 0.64713214 20.93359268 T 1 -0.00099200 -0.00575600 -0.00394700 -0.00099200 -0.00575600 -0.00394700 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63311131 9.06642315 20.53107132 T 1 0.00292900 0.00983200 0.00775700 0.00292900 0.00983200 0.00775700 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63097307 2.69131175 19.23750780 T 1 -0.00045400 0.00014800 0.00387700 -0.00045400 0.00014800 0.00387700 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31007381 12.66552764 19.03733719 T 1 0.00316300 -0.00065600 -0.00530900 0.00316300 -0.00065600 -0.00530900 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.93335184 9.50960008 18.25448352 T 1 0.00028900 0.00233000 0.00252200 0.00028900 0.00233000 0.00252200 +Hf 6.94531888 2.06511420 21.24745030 T 1 -0.00004700 -0.00414700 -0.00137500 -0.00004700 -0.00414700 -0.00137500 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00071305 5.87513021 19.83983327 T 1 -0.00168300 -0.00500600 -0.00310400 -0.00168300 -0.00500600 -0.00310400 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26183680 11.01978272 18.42575317 T 1 0.00083700 0.00464700 -0.00581400 0.00083700 0.00464700 -0.00581400 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94837685 4.19155306 19.44665499 T 1 -0.00194000 0.00001400 -0.00060500 -0.00194000 0.00001400 -0.00060500 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.93727285 7.46794299 19.95046314 T 1 -0.00122000 0.00150900 -0.00116000 -0.00122000 0.00150900 -0.00116000 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26200742 0.65100357 20.92565934 T 1 -0.00110700 -0.00224700 0.00444100 -0.00110700 -0.00224700 0.00444100 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00009870 9.00085249 20.41471024 T 1 0.00104300 -0.00047000 -0.00032000 0.00104300 -0.00047000 -0.00032000 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26182062 2.68535165 19.23413816 T 1 -0.00073800 0.00298000 0.00440200 -0.00073800 0.00298000 0.00440200 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.95321509 12.66538440 19.03576258 T 1 -0.00395800 -0.00078700 -0.00394600 -0.00395800 -0.00078700 -0.00394600 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.69644814 10.33810285 23.34434876 T 2 -0.00653900 -0.06743000 -0.12696800 -0.00653900 -0.06743000 -0.12696800 +H 5.49349239 9.91548366 23.85174579 T 2 -0.00425400 -0.05099900 -0.09126700 -0.00425400 -0.05099900 -0.09126700 +H 3.86796831 10.05814847 23.89926159 T 2 -0.00238600 -0.04952300 -0.09847100 -0.00238600 -0.04952300 -0.09847100 +O 4.83829222 11.75868185 23.67374102 T 2 0.00196200 -0.02366700 -0.08440600 0.00196200 -0.02366700 -0.08440600 +H 4.79081200 12.20703609 22.80494396 T 2 -0.00547400 -0.05227500 -0.09942000 -0.00547400 -0.05227500 -0.09942000 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.89050934 energy=-710.89050934 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.32410400 9.51029398 18.25167218 T 1 -0.00218800 0.00201100 0.00053800 -0.00218800 0.00201100 0.00053800 +Hf 2.31664084 2.06436746 21.24761705 T 1 -0.00136400 -0.00272900 -0.00103200 -0.00136400 -0.00272900 -0.00103200 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63120538 5.88845449 19.84007711 T 1 -0.00208900 -0.00265100 0.00240700 -0.00208900 -0.00265100 0.00240700 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63123789 11.01925849 18.43566944 T 1 -0.00108500 0.00468900 0.00064000 -0.00108500 0.00468900 0.00064000 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31476713 4.19036740 19.44591843 T 1 -0.00104000 -0.00224000 0.00185100 -0.00104000 -0.00224000 0.00185100 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.32273505 7.46297223 19.94605362 T 1 0.00190800 0.00085400 -0.00271100 0.00190800 0.00085400 -0.00271100 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63122820 0.64791419 20.93208126 T 1 -0.00080800 -0.00687500 -0.00081900 -0.00080800 -0.00687500 -0.00081900 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63107906 9.03740222 20.49189218 T 1 0.00020200 0.00478000 0.00161600 0.00020200 0.00478000 0.00161600 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63122935 2.68785147 19.23631813 T 1 -0.00077900 -0.00105500 0.00362300 -0.00077900 -0.00105500 0.00362300 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31238135 12.66474059 19.03908932 T 1 0.00236400 -0.00125100 -0.00559000 0.00236400 -0.00125100 -0.00559000 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.93774432 9.50994631 18.25180433 T 1 0.00246700 0.00585500 -0.00229700 0.00246700 0.00585500 -0.00229700 +Hf 6.94619288 2.06427352 21.24774173 T 1 -0.00090800 -0.00168800 -0.00102900 -0.00090800 -0.00168800 -0.00102900 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00024553 5.87206661 19.83894643 T 1 0.00040700 -0.00192600 -0.00077000 0.00040700 -0.00192600 -0.00077000 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26188234 11.02024599 18.42624113 T 1 0.00059700 0.00426000 -0.00152500 0.00059700 0.00426000 -0.00152500 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94784422 4.19018133 19.44628843 T 1 0.00059100 -0.00146800 0.00024600 0.00059100 -0.00146800 0.00024600 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.93943153 7.46298860 19.94622611 T 1 -0.00114300 -0.00026800 -0.00055500 -0.00114300 -0.00026800 -0.00055500 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26207537 0.64987239 20.92635251 T 1 -0.00016500 -0.00198700 -0.00041700 -0.00016500 -0.00198700 -0.00041700 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00025688 8.99776536 20.41703655 T 1 0.00271200 0.00278400 -0.00241400 0.00271200 0.00278400 -0.00241400 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26198448 2.68398118 19.23414024 T 1 0.00024800 0.00038900 0.00418300 0.00024800 0.00038900 0.00418300 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.95062669 12.66504457 19.03768817 T 1 -0.00295100 -0.00377900 -0.00445100 -0.00295100 -0.00377900 -0.00445100 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.69490904 10.50829143 23.71054673 T 2 -0.00663600 -0.05510200 -0.10242000 -0.00663600 -0.05510200 -0.10242000 +H 5.49765595 10.08415716 24.20616167 T 2 -0.00734400 -0.04113400 -0.04480200 -0.00734400 -0.04113400 -0.04480200 +H 3.87266276 10.23687298 24.27770532 T 2 0.00590900 -0.03230700 -0.05656900 0.00590900 -0.03230700 -0.05656900 +O 4.84847662 11.93167138 24.02034922 T 2 -0.00514200 -0.01227300 -0.04558800 -0.00514200 -0.01227300 -0.04558800 +H 4.80425543 12.35449077 23.14072621 T 2 -0.00302100 -0.00881800 -0.07628400 -0.00302100 -0.00881800 -0.07628400 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.78410145 energy=-710.78410145 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.32074944 9.51037022 18.24908575 T 1 -0.00053800 0.00316600 -0.00100100 -0.00053800 0.00316600 -0.00100100 +Hf 2.31630439 2.06343899 21.24751387 T 1 -0.00201600 0.00175000 0.00288200 -0.00201600 0.00175000 0.00288200 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63101668 5.87964759 19.83960913 T 1 -0.00051500 -0.00100800 -0.00045900 -0.00051500 -0.00100800 -0.00045900 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63078853 11.02013197 18.43152863 T 1 0.00052300 0.00185800 -0.00165300 0.00052300 0.00185800 -0.00165300 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31492825 4.18927163 19.44568385 T 1 -0.00009700 -0.00360000 0.00141000 -0.00009700 -0.00360000 0.00141000 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.32073880 7.45902223 19.94330385 T 1 -0.00162600 -0.00064500 -0.00241900 -0.00162600 -0.00064500 -0.00241900 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63131899 0.64868010 20.93087053 T 1 -0.00183700 -0.00855800 0.00080500 -0.00183700 -0.00855800 0.00080500 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.62983086 9.01876470 20.46355612 T 1 0.00246500 0.00194900 0.00256500 0.00246500 0.00194900 0.00256500 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082750 2.68508182 19.23539022 T 1 0.00188800 0.00141500 0.00184400 0.00188800 0.00141500 0.00184400 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31368024 12.66390509 19.03979298 T 1 0.00197500 -0.00077600 -0.00330300 0.00197500 -0.00077600 -0.00330300 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94088660 9.51041131 18.24950543 T 1 0.00028900 0.00266900 -0.00015600 0.00028900 0.00266900 -0.00015600 +Hf 6.94627790 2.06448771 21.24739277 T 1 -0.00013400 -0.00313500 0.00102500 -0.00013400 -0.00313500 0.00102500 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00052816 5.87054802 19.83871311 T 1 -0.00209300 -0.00332300 -0.00063200 -0.00209300 -0.00332300 -0.00063200 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26182095 11.02064817 18.42663507 T 1 -0.00062900 0.00243800 -0.00353100 -0.00062900 0.00243800 -0.00353100 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94719758 4.18940601 19.44565590 T 1 -0.00041800 -0.00456700 0.00248900 -0.00041800 -0.00456700 0.00248900 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94157007 7.45860492 19.94339481 T 1 0.00188700 0.00408000 0.00080100 0.00188700 0.00408000 0.00080100 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26199262 0.64944423 20.92600263 T 1 -0.00119800 -0.00559800 0.00278900 -0.00119800 -0.00559800 0.00278900 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00012827 8.99622700 20.41877317 T 1 0.00072700 0.00366800 -0.00422900 0.00072700 0.00366800 -0.00422900 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26195729 2.68306460 19.23429860 T 1 -0.00011200 0.00217200 -0.00036200 -0.00011200 0.00217200 -0.00036200 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94892594 12.66470324 19.03856090 T 1 -0.00187100 -0.00246900 -0.00271900 -0.00187100 -0.00246900 -0.00271900 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.69169758 10.68501231 24.07912734 T 2 -0.00561500 -0.01993700 -0.05188800 -0.00561500 -0.01993700 -0.05188800 +H 5.49824201 10.26729573 24.57351848 T 2 0.00264000 -0.02561000 -0.02305400 0.00264000 -0.02561000 -0.02305400 +H 3.87663533 10.42973384 24.66275246 T 2 -0.00657600 -0.02440500 -0.02952900 -0.00657600 -0.02440500 -0.02952900 +O 4.85357555 12.11608918 24.35345903 T 2 -0.00620100 -0.02439900 -0.01548600 -0.00620100 -0.02439900 -0.01548600 +H 4.81185505 12.50631356 23.45971291 T 2 -0.00038200 0.01868600 -0.05939100 -0.00038200 0.01868600 -0.05939100 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.71947499 energy=-710.71947499 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31903699 9.51111258 18.24728242 T 1 -0.00049200 -0.00197400 0.00281200 -0.00049200 -0.00197400 0.00281200 +Hf 2.31583664 2.06384853 21.24733510 T 1 0.00097200 -0.00124800 0.00304900 0.00097200 -0.00124800 0.00304900 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63112413 5.87507484 19.83856933 T 1 0.00042100 0.00008000 0.00090200 0.00042100 0.00008000 0.00090200 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63109174 11.02034983 18.42994357 T 1 0.00018900 0.00106600 -0.00110000 0.00018900 0.00106600 -0.00110000 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31527981 4.18831136 19.44533003 T 1 0.00002400 -0.00312200 0.00411800 0.00002400 -0.00312200 0.00411800 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31933784 7.45672973 19.94127455 T 1 -0.00146300 -0.00056500 -0.00220900 -0.00146300 -0.00056500 -0.00220900 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63118609 0.64874309 20.92956372 T 1 -0.00156800 -0.00548900 0.00302500 -0.00156800 -0.00548900 0.00302500 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63045734 9.00842865 20.44792582 T 1 -0.00038100 0.00042500 0.00160200 -0.00038100 0.00042500 0.00160200 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63121636 2.68397345 19.23476485 T 1 -0.00022900 -0.00310500 0.00356500 -0.00022900 -0.00310500 0.00356500 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31447285 12.66413684 19.04011857 T 1 0.00241900 -0.00246300 0.00094600 0.00241900 -0.00246300 0.00094600 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94300095 9.51065199 18.24792025 T 1 0.00047300 0.00066600 0.00036800 0.00047300 0.00066600 0.00036800 +Hf 6.94691092 2.06369118 21.24733227 T 1 -0.00235100 -0.00011800 0.00285600 -0.00235100 -0.00011800 0.00285600 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00057644 5.86891126 19.83821431 T 1 -0.00139000 0.00005600 0.00163000 -0.00139000 0.00005600 0.00163000 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26199518 11.02118849 18.42664563 T 1 -0.00045400 -0.00099700 -0.00353200 -0.00045400 -0.00099700 -0.00353200 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94741721 4.18811348 19.44519554 T 1 -0.00094900 -0.00145800 0.00593700 -0.00094900 -0.00145800 0.00593700 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94352111 7.45675219 19.94181376 T 1 0.00022700 0.00082600 -0.00035200 0.00022700 0.00082600 -0.00035200 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26210020 0.64862475 20.92586981 T 1 -0.00149700 -0.00344100 0.00572500 -0.00149700 -0.00344100 0.00572500 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00054480 8.99593123 20.41927499 T 1 0.00091400 0.00269200 0.00065100 0.00091400 0.00269200 0.00065100 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26210714 2.68211149 19.23383980 T 1 -0.00070000 0.00097500 -0.00050000 -0.00070000 0.00097500 -0.00050000 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94813603 12.66406679 19.03897636 T 1 -0.00236400 -0.00189100 0.00160000 -0.00236400 -0.00189100 0.00160000 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.69247848 10.82408103 24.46546492 T 2 -0.02978000 -0.01341000 -0.01305700 -0.02978000 -0.01341000 -0.01305700 +H 5.50428362 10.41107016 24.95602345 T 2 -0.00244000 0.01174300 -0.01701700 -0.00244000 0.01174300 -0.01701700 +H 3.88594410 10.58955065 25.06891360 T 2 -0.00447500 -0.03722300 -0.02392600 -0.00447500 -0.03722300 -0.02392600 +O 4.86253143 12.26190698 24.70027547 T 2 0.01066300 0.00242700 -0.01038200 0.01066300 0.00242700 -0.01038200 +H 4.81333142 12.62257141 23.79484931 T 2 0.00401200 0.02635400 -0.04264800 0.00401200 0.02635400 -0.04264800 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.67898317 energy=-710.67898317 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31716385 9.51137955 18.24682714 T 1 0.00159500 -0.00552900 0.00110700 0.00159500 -0.00552900 0.00110700 +Hf 2.31530077 2.06266674 21.24805286 T 1 0.00059700 0.00176700 0.00067300 0.00059700 0.00176700 0.00067300 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63076951 5.87181421 19.83829405 T 1 -0.00043400 -0.00296100 0.00194800 -0.00043400 -0.00296100 0.00194800 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63018883 11.02049057 18.42965681 T 1 0.00117400 0.00217300 -0.00236200 0.00117400 0.00217300 -0.00236200 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31530039 4.18715572 19.44593425 T 1 -0.00180100 -0.00034400 0.00155900 -0.00180100 -0.00034400 0.00155900 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31710762 7.45502388 19.94086695 T 1 -0.00112700 0.00058000 -0.00554900 -0.00112700 0.00058000 -0.00554900 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63039509 0.64660376 20.92948934 T 1 0.00166100 0.00019700 0.00063100 0.00166100 0.00019700 0.00063100 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.62911094 9.00121127 20.43891679 T 1 0.00091700 0.00022600 0.00065900 0.00091700 0.00022600 0.00065900 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63034679 2.68221391 19.23483488 T 1 0.00306600 -0.00015900 0.00306900 0.00306600 -0.00015900 0.00306900 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31422452 12.66379501 19.04057779 T 1 0.00052500 -0.00241700 -0.00050000 0.00052500 -0.00241700 -0.00050000 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94352835 9.51144221 18.24734456 T 1 0.00018800 -0.00611200 0.00153900 0.00018800 -0.00611200 0.00153900 +Hf 6.94586388 2.06266029 21.24792362 T 1 -0.00092500 0.00132100 -0.00035900 -0.00092500 0.00132100 -0.00035900 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 9.26125827 5.86895772 19.83822726 T 1 -0.00002800 -0.00276500 0.00173700 -0.00002800 -0.00276500 0.00173700 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26131543 11.02119955 18.42644443 T 1 -0.00012700 0.00037400 0.00061300 -0.00012700 0.00037400 0.00061300 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94608676 4.18721006 19.44579877 T 1 0.00052400 -0.00184100 0.00225700 0.00052400 -0.00184100 0.00225700 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94416646 7.45505382 19.94090931 T 1 -0.00092800 0.00347000 -0.00070200 -0.00092800 0.00347000 -0.00070200 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26166080 0.64840433 20.92625083 T 1 -0.00181900 -0.00417600 0.00118500 -0.00181900 -0.00417600 0.00118500 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26156393 8.99574809 20.42023417 T 1 0.00022200 0.00229100 0.00111200 0.00022200 0.00229100 0.00111200 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26173928 2.68224279 19.23453613 T 1 -0.00226500 -0.00060000 -0.00148500 -0.00226500 -0.00060000 -0.00148500 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94693461 12.66381114 19.04007430 T 1 -0.00034800 -0.00157800 0.00076000 -0.00034800 -0.00157800 0.00076000 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.71596998 10.91966946 24.85777978 T 2 -0.01557600 -0.00215200 0.00210200 -0.01557600 -0.00215200 0.00210200 +H 5.52657242 10.48593133 25.33070131 T 2 0.01084600 -0.01853500 -0.02911900 0.01084600 -0.01853500 -0.02911900 +H 3.93967527 10.79984407 25.53168047 T 2 -0.01095900 -0.01553000 -0.01339700 -0.01095900 -0.01553000 -0.01339700 +O 5.02197505 12.35137060 24.95654218 T 2 0.03801700 0.01257000 0.00730700 0.03801700 0.01257000 0.00730700 +H 4.86225496 12.65713715 24.04383257 T 2 0.02228600 0.00183800 -0.03490200 0.02228600 0.00183800 -0.03490200 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.65124467 energy=-710.65124467 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.31675517 9.51088636 18.24653153 T 1 0.00094600 -0.00112300 0.00302000 0.00094600 -0.00112300 0.00302000 +Hf 2.31537938 2.06312302 21.24807136 T 1 0.00076500 -0.00404600 -0.00144600 0.00076500 -0.00404600 -0.00144600 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 4.63045111 5.86928364 19.83835467 T 1 0.00091900 -0.00169300 0.00141400 0.00091900 -0.00169300 0.00141400 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63035381 11.02063654 18.42914860 T 1 0.00226300 0.00280100 0.00067400 0.00226300 0.00280100 0.00067400 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31515370 4.18702758 19.44579468 T 1 -0.00162400 -0.00289800 0.00189300 -0.00162400 -0.00289800 0.00189300 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31628381 7.45398100 19.94038864 T 1 -0.00029400 0.00147000 -0.00206500 -0.00029400 0.00147000 -0.00206500 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.63064580 0.64679570 20.92902087 T 1 0.00020800 0.00016200 -0.00046700 0.00020800 0.00016200 -0.00046700 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.62996594 8.99694596 20.43329182 T 1 0.00020400 -0.00326100 -0.00114300 0.00020400 -0.00326100 -0.00114300 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63038492 2.68136849 19.23444318 T 1 0.00223200 0.00052000 0.00309400 0.00223200 0.00052000 0.00309400 +Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.31417974 12.66357413 19.04025256 T 1 0.00164100 -0.00011900 -0.00102200 0.00164100 -0.00011900 -0.00102200 +Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.94427207 9.51064237 18.24676387 T 1 0.00061600 0.00143100 0.00250400 0.00061600 0.00143100 0.00250400 +Hf 6.94566799 2.06317263 21.24803606 T 1 0.00116000 -0.00448900 -0.00185700 0.00116000 -0.00448900 -0.00185700 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 9.26128375 5.86782167 19.83834999 T 1 0.00045900 0.00095400 0.00094900 0.00045900 0.00095400 0.00094900 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26144481 11.02106998 18.42669120 T 1 -0.00056000 0.00156900 -0.00275800 -0.00056000 0.00156900 -0.00275800 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94575973 4.18689234 19.44567880 T 1 0.00341600 -0.00364000 0.00263800 0.00341600 -0.00364000 0.00263800 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94453818 7.45391119 19.94040774 T 1 0.00080400 0.00266200 0.00217500 0.00080400 0.00266200 0.00217500 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.26150305 0.64798077 20.92584050 T 1 0.00232700 0.00080600 0.00906800 0.00232700 0.00080600 0.00906800 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26129304 8.99562161 20.42049856 T 1 0.00169800 -0.00159300 0.00122600 0.00169800 -0.00159300 0.00122600 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 9.26154126 2.68117919 19.23414310 T 1 -0.00045800 0.00389000 -0.00033900 -0.00045800 0.00389000 -0.00033900 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.94719673 12.66351062 19.04026247 T 1 -0.00083200 0.00011000 -0.00105800 -0.00083200 0.00011000 -0.00105800 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.71238034 10.92410513 25.24736710 T 2 -0.00630400 -0.01181800 -0.00449500 -0.00630400 -0.01181800 -0.00449500 +H 5.54107987 10.56837528 25.75375716 T 2 -0.00742800 0.00090800 -0.02799200 -0.00742800 0.00090800 -0.02799200 +H 3.94280564 10.84556580 25.93428624 T 2 -0.00365600 -0.00684800 0.00062800 -0.00365600 -0.00684800 0.00062800 +O 4.96441594 12.36874574 25.19195047 T 2 -0.02317200 -0.00512600 -0.00411600 -0.02317200 -0.00512600 -0.00411600 +H 4.80547942 12.56214536 24.24887040 T 2 0.02346800 0.02266300 -0.01574700 0.02346800 0.02266300 -0.01574700 +85 +Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-710.63590987 energy=-710.63590987 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-710.62001388 pbc="T T T" +Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00001900 0.17065500 -1.12363300 0.00000000 +Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 -0.00085400 -0.28632100 -0.83693900 0.00000000 +Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 -0.00150900 0.06412600 0.11089900 0.00000000 +Hf 2.32145990 9.51061199 18.24715247 T 1 -0.02939500 0.00544600 -0.00406200 -0.02939500 0.00544600 -0.00406200 0.00000000 +Hf 2.31950268 2.06350110 21.24573392 T 1 -0.01703300 -0.00605100 0.00290100 -0.01703300 -0.00605100 0.00290100 0.00000000 +Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00019300 -0.75799900 0.20050100 0.00000000 +Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00027200 -0.03910600 -1.61692800 0.00000000 +Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00051800 -0.04856200 -0.32041800 0.00000000 +Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00080300 -0.04471800 0.54673300 0.00000000 +Hf 4.63161034 5.87290512 19.83986888 T 1 -0.00337200 -0.02404100 -0.00266500 -0.00337200 -0.02404100 -0.00266500 0.00000000 +Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 -0.00006100 0.26634700 0.01173500 0.00000000 +Ir 4.62987515 11.02431990 18.43227815 T 1 0.00213700 -0.01050300 -0.00932200 0.00213700 -0.01050300 -0.00932200 0.00000000 +Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00031100 1.21037400 2.25650100 0.00000000 +Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00004200 0.00447500 0.00117600 0.00000000 +Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00008900 -0.16838000 -0.06110500 0.00000000 +Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 -0.00145500 -0.14717200 -0.10469600 0.00000000 +Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00044500 0.35234200 -0.06846000 0.00000000 +Ir 2.31666932 4.19080975 19.44420935 T 1 -0.00677200 -0.01862700 0.00962600 -0.00677200 -0.01862700 0.00962600 0.00000000 +Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00051500 1.14290400 1.84253700 0.00000000 +Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00024000 0.00826100 0.40544000 0.00000000 +Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00337600 0.00424800 0.09570300 0.00000000 +Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00238800 -0.33054900 -0.06938100 0.00000000 +Ir 2.32045345 7.45606283 19.94014554 T 1 -0.01875700 -0.00025200 0.00154700 -0.01875700 -0.00025200 0.00154700 0.00000000 +Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00037200 -0.31089400 1.37948900 0.00000000 +Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00058900 -0.10288300 0.11192500 0.00000000 +Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00021000 -0.10390200 -0.01269200 0.00000000 +Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00000300 -0.00775100 0.13875000 0.00000000 +Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00199500 -0.40183000 -0.04091400 0.00000000 +Ir 4.63017070 0.64236524 20.92462886 T 1 0.00278600 0.02228400 0.02440200 0.00278600 0.02228400 0.02440200 0.00000000 +Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00022300 0.27732600 1.58502400 0.00000000 +Sc 4.63319167 8.99861751 20.43461537 T 1 -0.00819700 -0.01572800 -0.00133600 -0.00819700 -0.01572800 -0.00133600 0.00000000 +Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00004300 0.11898300 -1.39463700 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4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 -0.00080900 0.17086100 -1.12377200 0.00000000 +Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00024900 -0.28628100 -0.83722000 0.00000000 +Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00025400 0.06488600 0.10714400 0.00000000 +Hf 6.94018835 9.51077947 18.24660154 T 1 0.02531200 0.00405100 -0.00825700 0.02531200 0.00405100 -0.00825700 0.00000000 +Hf 6.94104978 2.06286396 21.24613077 T 1 0.01922100 -0.00418700 0.00486700 0.01922100 -0.00418700 0.00486700 0.00000000 +Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00062500 -0.75679200 0.20061100 0.00000000 +Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00053700 -0.03938300 -1.61520400 0.00000000 +Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00031800 -0.04797700 -0.31947500 0.00000000 +Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00027800 -0.02729700 0.54152200 0.00000000 +Hf 9.26127013 5.86774282 19.84096507 T 1 0.00769300 0.01850400 -0.01594600 0.00769300 0.01850400 -0.01594600 0.00000000 +Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00002400 0.26223700 0.00747400 0.00000000 +Ir 9.25923980 11.02014049 18.42185241 T 1 0.01475100 -0.00219500 0.02463700 0.01475100 -0.00219500 0.02463700 0.00000000 +Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00051300 1.20938100 2.25714700 0.00000000 +Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00092500 0.00473900 0.00229100 0.00000000 +Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00043200 -0.16760200 -0.06343400 0.00000000 +Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00034200 -0.14719900 -0.10482200 0.00000000 +Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 -0.00558100 0.35304500 -0.07090300 0.00000000 +Ir 6.94599144 4.19189235 19.44400026 T 1 0.00223100 -0.02185200 0.01089600 0.00223100 -0.02185200 0.01089600 0.00000000 +Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00025500 1.14185200 1.84069100 0.00000000 +Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00095000 0.00808500 0.40525700 0.00000000 +Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 -0.00478700 0.00378300 0.09386600 0.00000000 +Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 -0.00790600 -0.33076800 -0.07028300 0.00000000 +Ir 6.94434602 7.45591739 19.93999606 T 1 0.00726000 -0.00055400 0.00247900 0.00726000 -0.00055400 0.00247900 0.00000000 +Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00049600 -0.31130500 1.37909700 0.00000000 +Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00034800 -0.10300100 0.11210300 0.00000000 +Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00049200 -0.10569400 -0.01628600 0.00000000 +Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00052100 -0.00660800 0.14038000 0.00000000 +Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00155000 -0.41156200 -0.04393700 0.00000000 +Ir 9.26039361 0.65044049 20.92401287 T 1 0.00640200 0.00588900 0.00876400 0.00640200 0.00588900 0.00876400 0.00000000 +Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00069800 0.27818300 1.58461200 0.00000000 +Sc 9.26116415 8.99968700 20.41627400 T 1 0.00266700 -0.01683200 0.01456800 0.00266700 -0.01683200 0.01456800 0.00000000 +Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00087400 0.11841500 -1.39499900 0.00000000 +Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00055700 -0.28234700 -0.73996000 0.00000000 +Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 -0.00125200 0.03951600 0.02548600 0.00000000 +Sc 9.26072740 2.68354909 19.23230286 T 1 0.00716400 -0.00450000 0.01996100 0.00716400 -0.00450000 0.01996100 0.00000000 +Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 -0.00094900 0.02154300 -1.29962700 0.00000000 +Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00030900 -0.12240400 -0.37172300 0.00000000 +Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00334500 0.09150800 0.10683200 0.00000000 +Sc 6.95443681 12.66266560 19.03868026 T 1 -0.01931000 0.00650900 0.00578400 -0.01931000 0.00650900 0.00578400 0.00000000 +Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00067700 -0.59788200 -0.77508800 0.00000000 +N 4.73408452 10.83923875 25.35525337 T 2 0.00279800 0.01099500 -0.01374900 0.00279800 0.01099500 -0.01374900 0.00000000 +H 5.58760905 10.71372876 25.92623956 T 2 -0.01076500 -0.02093400 -0.00399300 -0.01076500 -0.02093400 -0.00399300 0.00000000 +H 3.95812995 10.75322729 26.03394779 T 2 0.00247000 -0.01086300 -0.01075000 0.00247000 -0.01086300 -0.01075000 0.00000000 +O 4.75031378 12.27630716 25.05721327 T 2 0.03719300 0.01767300 -0.01781700 0.03719300 0.01767300 -0.01781700 0.00000000 +H 4.69451517 12.27887927 24.08308331 T 2 -0.00563300 0.03590900 0.00208600 -0.00563300 0.03590900 0.00208600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz new file mode 100644 index 000000000..53f2c5049 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz @@ -0,0 +1,710 @@ +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-239.78832412 energy=-239.78832412 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-239.81046802 pbc="T T T" +Tl -2.92720039 8.22557584 17.91998053 T 1 0.00279500 0.00264900 -0.00782500 0.00279500 0.00264900 -0.00782500 0.00000000 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.16775800 -0.07802600 -0.07751600 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.15081000 -0.19870200 -0.08738600 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 -0.19025400 0.02331300 0.01467200 0.00000000 +Tl 3.77985813 9.73254593 21.61597772 T 1 0.00916000 0.03082300 0.02139400 0.00916000 0.03082300 0.02139400 0.00000000 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00590000 0.04576500 -0.12486400 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.03439500 -0.18048400 -0.04234900 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.37750000 0.60292000 0.03299700 0.00000000 +Tl 10.24635810 7.91427697 24.36276364 T 1 0.00024200 0.00487100 -0.00112600 0.00024200 0.00487100 -0.00112600 0.00000000 +Tl 3.91607974 5.61105076 21.05349449 T 1 0.00093800 -0.00779500 -0.00202200 0.00093800 -0.00779500 -0.00202200 0.00000000 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.12915000 0.17303900 -0.33801000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 -0.13433600 -0.02249700 0.06732700 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 -0.16382000 0.24571500 0.01733400 0.00000000 +Tl -0.58911060 6.23518219 20.99835344 T 1 -0.00353700 -0.00100900 -0.00792600 -0.00353700 -0.00100900 -0.00792600 0.00000000 +Tl 10.61597552 2.65244210 25.03784707 T 1 0.00259600 -0.00546800 0.00415300 0.00259600 -0.00546800 0.00415300 0.00000000 +Tl 7.96927792 10.99128070 20.85822412 T 1 0.00301200 -0.00726600 -0.00282200 0.00301200 -0.00726600 -0.00282200 0.00000000 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.02718200 -0.06524200 0.07305000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 -0.12678900 -0.31693100 -0.04893600 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 -0.28175800 -0.41620800 0.17732700 0.00000000 +Tl 1.30577286 1.68380332 23.46934876 T 1 -0.00746200 -0.00280700 0.00185200 -0.00746200 -0.00280700 0.00185200 0.00000000 +Ge 12.02503469 10.42001248 22.16329187 T 1 0.00415100 0.01022600 -0.00164700 0.00415100 0.01022600 -0.00164700 0.00000000 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00158700 -0.03764100 -0.47039200 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 -0.14722200 -0.23755900 -0.51314100 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 -0.23316800 1.00347600 -0.47399500 0.00000000 +Ge 5.34688289 1.31749104 24.63640401 T 1 0.02096900 0.00450500 -0.00070000 0.02096900 0.00450500 -0.00070000 0.00000000 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 -0.08720200 0.08252500 -0.00588100 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 -0.02945700 -0.07190900 -0.29469900 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.34603800 0.02493500 0.31491100 0.00000000 +Ge 12.98584434 5.76892226 26.14265805 T 1 0.00201200 -0.01612100 0.00974600 0.00201200 -0.01612100 0.00974600 0.00000000 +Ge 6.99972330 3.40953481 22.80420632 T 1 0.00201600 0.00459900 0.01530200 0.00201600 0.00459900 0.01530200 0.00000000 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.21648800 -0.06808200 0.21323000 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.03376800 0.04726300 0.38188200 0.00000000 +Se 1.85840364 8.00811394 21.28838988 T 1 -0.00465700 -0.00826700 -0.00950600 -0.00465700 -0.00826700 -0.00950600 0.00000000 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00970800 0.00338400 0.15039000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.14474400 -0.18797800 0.15241700 0.00000000 +Se 12.44272427 10.28634495 24.47462007 T 1 0.00180900 0.00260400 -0.00756100 0.00180900 0.00260400 -0.00756100 0.00000000 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 -0.21237800 0.22238000 0.04068000 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.03644600 0.02067400 -0.10592400 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.15317700 0.11664700 0.08919500 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 -0.42955500 0.09372000 0.09920700 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.09394400 0.13692900 0.04648700 0.00000000 +Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.38510200 0.11918600 -0.01366500 0.00000000 +Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.08585500 0.27504300 0.27478900 0.00000000 +Se 9.13551395 0.74435576 27.49982890 T 1 0.01876200 -0.01261200 -0.00202800 0.01876200 -0.01261200 -0.00202800 0.00000000 +Se -1.27683113 11.24807446 19.27682913 T 1 -0.00377100 0.00689600 0.00611200 -0.00377100 0.00689600 0.00611200 0.00000000 +Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 -0.23354900 -0.21719900 -0.02461900 0.00000000 +Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 -0.06076200 -0.24663700 -0.09800700 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.03193200 -0.21814700 -0.11961600 0.00000000 +Se 14.36119519 7.44199778 27.01342048 T 1 0.00615600 -0.01856100 0.00205400 0.00615600 -0.01856100 0.00205400 0.00000000 +Se 8.66681708 4.79953548 23.65811239 T 1 -0.00908100 -0.00375900 -0.00012400 -0.00908100 -0.00375900 -0.00012400 0.00000000 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.10639900 0.02252600 -0.07422800 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.20487300 -0.15663700 0.06040500 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 -0.08216400 -0.05126700 0.05336300 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.31683600 -1.02873200 0.36125700 0.00000000 +Se 4.91926460 3.62025096 24.18130774 T 1 -0.00445300 -0.01580500 -0.00818100 -0.00445300 -0.01580500 -0.00818100 0.00000000 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 -0.15353500 0.20631200 -0.06787700 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 -0.25797500 0.15000300 0.17273100 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 -0.09053400 -0.00951300 0.12562700 0.00000000 +Se 11.87900195 4.32637913 27.47998144 T 1 0.01379100 -0.01248700 0.00071400 0.01379100 -0.01248700 0.00071400 0.00000000 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 -0.21675500 0.17170100 0.02700500 0.00000000 +C 5.25779033 0.81957993 27.73620848 T 2 -0.00622200 0.01025400 0.00355600 -0.00622200 0.01025400 0.00355600 0.00000000 +C 4.31708769 1.89482290 28.25403148 T 2 0.00258300 0.00681400 0.01577800 0.00258300 0.00681400 0.01577800 0.00000000 +H -0.20756034 11.38272043 22.09763529 T 2 0.00105500 -0.00757700 -0.00059100 0.00105500 -0.00757700 -0.00059100 0.00000000 +H 5.99137112 0.51161423 28.50002376 T 2 -0.00268900 0.01538400 -0.01926800 -0.00268900 0.01538400 -0.01926800 0.00000000 +H 7.05686409 1.13181751 26.76437110 T 2 0.00777600 0.01952100 -0.01564400 0.00777600 0.01952100 -0.01564400 0.00000000 +H 3.57931624 2.19098022 27.48966427 T 2 0.01876500 -0.00135100 0.01566100 0.01876500 -0.00135100 0.01566100 0.00000000 +H 4.87156097 2.79005974 28.57887453 T 2 -0.00870600 0.00153300 0.00383500 -0.00870600 0.00153300 0.00383500 0.00000000 +H 3.76071706 1.49356263 29.11946501 T 2 -0.00174400 0.01453600 0.00183800 -0.00174400 0.01453600 0.00183800 0.00000000 +O 6.05654863 1.33340601 26.60296891 T 2 0.00535400 0.00760700 0.01979600 0.00535400 0.00760700 0.01979600 0.00000000 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.71264595 energy=-239.71264595 pbc="T T T" +Tl -2.93589260 8.24331020 17.94433905 T 1 0.00050700 0.00394400 -0.00259000 0.00050700 0.00394400 -0.00259000 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.83454183 9.89684762 21.58344900 T 1 -0.01999800 -0.00644600 0.00280100 -0.01999800 -0.00644600 0.00280100 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 10.25175391 7.91762546 24.35086678 T 1 0.00165300 -0.00047500 0.00167500 0.00165300 -0.00047500 0.00167500 +Tl 3.89941596 5.70435401 21.04279940 T 1 0.00963600 -0.01156000 0.00193200 0.00963600 -0.01156000 0.00193200 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.51835383 6.32843344 20.97448031 T 1 0.00055000 -0.00768100 0.00020600 0.00055000 -0.00768100 0.00020600 +Tl 10.68712156 2.62133438 24.96751879 T 1 0.00525700 0.00283500 0.00690200 0.00525700 0.00283500 0.00690200 +Tl 7.86610711 11.00259806 20.92149781 T 1 -0.00059600 -0.00535700 -0.00711000 -0.00059600 -0.00535700 -0.00711000 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 1.25652784 1.66642002 23.46637399 T 1 0.01879100 -0.00024000 0.01290400 0.01879100 -0.00024000 0.01290400 +Ge 12.02020613 10.41946482 22.15803814 T 1 -0.00278100 0.00166500 -0.00624200 -0.00278100 0.00166500 -0.00624200 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.37420838 1.41011358 24.70592604 T 1 -0.00193300 -0.00923800 0.04502500 -0.00193300 -0.00923800 0.04502500 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 13.07222762 5.69367091 26.13307591 T 1 -0.02000100 0.00378700 0.00006400 -0.02000100 0.00378700 0.00006400 +Ge 7.02471956 3.42655520 22.79076297 T 1 0.00141500 -0.03076600 0.03265200 0.00141500 -0.03076600 0.03265200 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.92650801 8.21202634 21.07643102 T 1 -0.01146500 0.01887500 -0.00104000 -0.01146500 0.01887500 -0.00104000 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.43651468 10.30288780 24.47653971 T 1 0.00319400 -0.01610100 -0.00314600 0.00319400 -0.01610100 -0.00314600 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.38647917 7.40192172 27.03960949 T 1 0.00022000 -0.01279400 -0.01396900 0.00022000 -0.01279400 -0.01396900 +Se 8.69158756 4.79912783 23.65851367 T 1 0.01020300 -0.00524200 0.00806900 0.01020300 -0.00524200 0.00806900 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94221835 3.67215856 24.14661016 T 1 -0.01393300 0.01717100 0.03314900 -0.01393300 0.01717100 0.03314900 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.09130655 4.13699655 27.44384253 T 1 0.00498400 0.00723300 -0.00516000 0.00498400 0.00723300 -0.00516000 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.33663844 1.18535330 28.07937579 T 2 0.01064900 0.00617700 -0.02528700 0.01064900 0.00617700 -0.02528700 +C 4.44916910 2.25410585 28.70880687 T 2 0.03239500 0.00899800 -0.03958000 0.03239500 0.00899800 -0.03958000 +H 4.73895213 0.31857035 27.74674674 T 2 0.02027400 0.01306500 -0.03983900 0.02027400 0.01306500 -0.03983900 +H 6.09805821 0.83485210 28.79727787 T 2 0.01455500 -0.02203600 -0.05732000 0.01455500 -0.02203600 -0.05732000 +H 7.03528261 1.50834004 27.01389503 T 2 0.01387900 -0.02945200 -0.01366700 0.01387900 -0.02945200 -0.01366700 +H 3.71506026 2.65197088 27.98969593 T 2 0.00516000 -0.01694100 -0.03333800 0.00516000 -0.01694100 -0.03333800 +H 5.03699575 3.09561094 29.11128324 T 2 0.03377100 -0.01142700 -0.04765300 0.03377100 -0.01142700 -0.04765300 +H 3.88525024 1.80194097 29.54628857 T 2 0.03973400 -0.00326600 -0.04899400 0.03973400 -0.00326600 -0.04899400 +O 6.06484652 1.71204190 26.90293912 T 2 0.00257900 -0.02000700 -0.05808200 0.00257900 -0.02000700 -0.05808200 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.55366584 energy=-239.55366584 pbc="T T T" +Tl -2.93495042 8.25258041 17.92011994 T 1 0.00108400 -0.00620400 0.00800500 0.00108400 -0.00620400 0.00800500 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.85186359 9.93796494 21.65141218 T 1 -0.01729400 0.00694300 -0.00258300 -0.01729400 0.00694300 -0.00258300 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 10.24364985 7.93767158 24.33890502 T 1 -0.00020300 -0.00499500 0.00072700 -0.00020300 -0.00499500 0.00072700 +Tl 3.88205172 5.76175300 21.04442535 T 1 0.00760100 -0.00274000 0.00018900 0.00760100 -0.00274000 0.00018900 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.48563836 6.34006076 20.97879002 T 1 -0.00689300 0.00119700 -0.00331300 -0.00689300 0.00119700 -0.00331300 +Tl 10.69705736 2.70070995 24.98144003 T 1 0.00608400 -0.00350700 0.00930700 0.00608400 -0.00350700 0.00930700 +Tl 7.76164087 11.02218084 20.96800337 T 1 -0.00193900 0.00032500 -0.00394000 -0.00193900 0.00032500 -0.00394000 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 1.17059173 1.68346947 23.43166755 T 1 0.01503500 -0.00601700 0.00820100 0.01503500 -0.00601700 0.00820100 +Ge 12.01464382 10.41292871 22.15334533 T 1 0.00339200 0.00160900 -0.00542400 0.00339200 0.00160900 -0.00542400 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.30822172 1.38901772 24.56988830 T 1 0.02626400 -0.00545900 0.01317400 0.02626400 -0.00545900 0.01317400 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 13.09290227 5.71303776 26.12835398 T 1 -0.01133100 0.00680700 0.00920000 -0.01133100 0.00680700 0.00920000 +Ge 7.02035734 3.44039907 22.79056844 T 1 -0.00300300 -0.01624200 0.01951900 -0.00300300 -0.01624200 0.01951900 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.92603580 8.31046709 21.09061911 T 1 0.00095900 -0.02705700 -0.01128100 0.00095900 -0.02705700 -0.01128100 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.43371557 10.30228114 24.47508967 T 1 0.01379700 -0.00575200 -0.00519400 0.01379700 -0.00575200 -0.00519400 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.77885847 0.69444088 27.69372950 T 1 -0.03160000 0.03565900 -0.00045600 -0.03160000 0.03565900 -0.00045600 +Se -1.27760040 11.34610728 19.55427647 T 1 0.01070800 0.00753300 0.01875400 0.01070800 0.00753300 0.01875400 +Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.41767408 7.41432436 27.02719227 T 1 -0.00500400 -0.00542000 -0.02120100 -0.00500400 -0.00542000 -0.02120100 +Se 8.64320794 4.83982708 23.69017561 T 1 0.01325800 -0.00940100 0.00936100 0.01325800 -0.00940100 0.00936100 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.90695775 3.66415226 24.12852992 T 1 0.00464100 0.00826900 -0.00140800 0.00464100 0.00826900 -0.00140800 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.11337044 4.16724904 27.45279563 T 1 0.00102500 0.00622300 0.01100600 0.00102500 0.00622300 0.01100600 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.25260121 1.24910730 28.37585240 T 2 -0.01029400 0.00544300 -0.03425900 -0.01029400 0.00544300 -0.03425900 +C 4.28622957 2.27155388 28.97103412 T 2 -0.00845400 -0.02126300 -0.05080300 -0.00845400 -0.02126300 -0.05080300 +H 4.70206033 0.35170496 28.03349156 T 2 0.02402500 0.02315700 -0.02839200 0.02402500 0.02315700 -0.02839200 +H 5.98879354 0.92842238 29.13455806 T 2 0.01633100 -0.02424700 -0.02214400 0.01633100 -0.02424700 -0.02214400 +H 6.93234158 1.63960971 27.36001008 T 2 -0.01165400 -0.00954500 -0.03583100 -0.01165400 -0.00954500 -0.03583100 +H 3.58256385 2.64801104 28.20930877 T 2 0.01678400 -0.02272900 -0.01462900 0.01678400 -0.02272900 -0.01462900 +H 4.81653600 3.13329145 29.40794987 T 2 0.04330900 0.00343200 -0.03110800 0.04330900 0.00343200 -0.03110800 +H 3.69080297 1.79258539 29.77068586 T 2 0.03858900 0.00759000 -0.03513100 0.03858900 0.00759000 -0.03513100 +O 5.97380520 1.81228976 27.23244018 T 2 0.00924300 -0.01891000 -0.04731900 0.00924300 -0.01891000 -0.04731900 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.47612259 energy=-239.47612259 pbc="T T T" +Tl -2.93108757 8.25051115 17.90969369 T 1 0.00298200 -0.00609100 0.00091400 0.00298200 -0.00609100 0.00091400 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.82167267 10.00357545 21.64699169 T 1 0.00293800 0.00050900 0.01897500 0.00293800 0.00050900 0.01897500 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 10.24902531 7.93519225 24.34418328 T 1 -0.00531300 0.00089600 -0.00356600 -0.00531300 0.00089600 -0.00356600 +Tl 3.88516074 5.80402897 21.04579904 T 1 -0.00148000 -0.01557500 0.00592500 -0.00148000 -0.01557500 0.00592500 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.47878789 6.33941167 20.98940096 T 1 0.00696600 0.00623000 -0.00909200 0.00696600 0.00623000 -0.00909200 +Tl 10.65531877 2.68030184 25.07571976 T 1 0.01330300 -0.00553800 0.00260200 0.01330300 -0.00553800 0.00260200 +Tl 7.77152436 10.99881798 20.96768333 T 1 0.00430700 0.00118000 -0.00419700 0.00430700 0.00118000 -0.00419700 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 1.13639576 1.69451020 23.43247968 T 1 -0.00061700 -0.00501100 -0.00335900 -0.00061700 -0.00501100 -0.00335900 +Ge 12.01454672 10.41198697 22.15274259 T 1 0.01016100 0.00380400 -0.00167900 0.01016100 0.00380400 -0.00167900 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.25806643 1.37852977 24.42069073 T 1 0.00162300 -0.00921800 0.01340000 0.00162300 -0.00921800 0.01340000 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 13.09796133 5.72914213 26.12610211 T 1 -0.00288300 -0.01151200 0.00035100 -0.00288300 -0.01151200 0.00035100 +Ge 7.02534597 3.45848015 22.78799742 T 1 0.00936600 -0.00727900 -0.00220000 0.00936600 -0.00727900 -0.00220000 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.92579718 8.35806835 21.06843153 T 1 -0.02114900 -0.03037900 -0.01390300 -0.02114900 -0.03037900 -0.01390300 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.43772120 10.30353655 24.47434582 T 1 0.00277100 -0.00554900 -0.00587400 0.00277100 -0.00554900 -0.00587400 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.85212338 0.68534839 27.74297248 T 1 -0.02006900 0.01170500 0.01113100 -0.02006900 0.01170500 0.01113100 +Se -1.29551958 11.34485849 19.53618451 T 1 0.01592100 -0.00308600 -0.00323100 0.01592100 -0.00308600 -0.00323100 +Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.44124149 7.42057752 27.01795304 T 1 -0.01701400 0.00319100 -0.01971800 -0.01701400 0.00319100 -0.01971800 +Se 8.64906694 4.83882771 23.69847371 T 1 -0.00168600 0.00626000 -0.00241200 -0.00168600 0.00626000 -0.00241200 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.89647495 3.67174604 24.11524795 T 1 0.02200800 -0.02934300 -0.00550400 0.02200800 -0.02934300 -0.00550400 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.12831273 4.19549254 27.47087764 T 1 -0.00766800 -0.01302000 0.01245900 -0.00766800 -0.01302000 0.01245900 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.19568501 1.29738551 28.69682656 T 2 -0.00189200 0.00085400 0.00371800 -0.00189200 0.00085400 0.00371800 +C 4.14950534 2.28608653 29.20600671 T 2 0.00973600 0.00820300 -0.01097300 0.00973600 0.00820300 -0.01097300 +H 4.69905666 0.37935660 28.32220590 T 2 0.01812300 -0.00206900 -0.00580900 0.01812300 -0.00206900 -0.00580900 +H 5.87317802 1.00187153 29.52025457 T 2 0.00275700 -0.00958000 -0.00203000 0.00275700 -0.00958000 -0.00203000 +H 6.90736518 1.64584732 27.74335481 T 2 -0.02322300 0.01979600 -0.02086100 -0.02322300 0.01979600 -0.02086100 +H 3.48615781 2.61771999 28.38926297 T 2 0.01210900 -0.01491900 -0.02101300 0.01210900 -0.01491900 -0.02101300 +H 4.62038643 3.17901667 29.65077682 T 2 0.02010500 -0.00971000 -0.02093300 0.02010500 -0.00971000 -0.02093300 +H 3.52165979 1.80411162 29.97750292 T 2 0.01946500 0.00500800 -0.01961400 0.01946500 0.00500800 -0.01961400 +O 5.96794621 1.89165281 27.61939951 T 2 0.03207700 -0.00872200 -0.03051200 0.03207700 -0.00872200 -0.03051200 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.44061376 energy=-239.44061376 pbc="T T T" +Tl -2.93163639 8.24787878 17.89395567 T 1 0.00094000 -0.01139700 0.00472100 0.00094000 -0.01139700 0.00472100 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.82676231 10.02668009 21.65436431 T 1 -0.00414900 0.00277300 0.02787300 -0.00414900 0.00277300 0.02787300 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 10.24790379 7.93830930 24.34515131 T 1 -0.00857200 -0.00386900 -0.00042600 -0.00857200 -0.00386900 -0.00042600 +Tl 3.88952460 5.82631011 21.04221199 T 1 -0.01723900 -0.02607000 0.01560100 -0.01723900 -0.02607000 0.01560100 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.47075758 6.35675179 20.98812339 T 1 0.00523700 0.00807100 -0.00718100 0.00523700 0.00807100 -0.00718100 +Tl 10.62085470 2.67160619 25.15618374 T 1 0.01437700 -0.00711400 -0.00166600 0.01437700 -0.00711400 -0.00166600 +Tl 7.78744905 10.97784061 20.96379392 T 1 0.00170300 0.01546300 -0.00228800 0.00170300 0.01546300 -0.00228800 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 1.10466352 1.70162748 23.41767034 T 1 -0.00344600 -0.00119400 -0.00110600 -0.00344600 -0.00119400 -0.00110600 +Ge 12.01469752 10.41133213 22.15191115 T 1 0.00600900 -0.00005000 -0.00503000 0.00600900 -0.00005000 -0.00503000 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.22343742 1.35618579 24.32431534 T 1 -0.00937000 -0.00304000 0.01240900 -0.00937000 -0.00304000 0.01240900 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 13.09745370 5.73225773 26.12596219 T 1 0.00013700 -0.00327700 0.00266000 0.00013700 -0.00327700 0.00266000 +Ge 7.03020188 3.46326669 22.78642896 T 1 -0.00173900 -0.00099400 0.00085200 -0.00173900 -0.00099400 0.00085200 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.93146425 8.39212077 21.04711173 T 1 -0.00022900 -0.01625200 -0.00640000 -0.00022900 -0.01625200 -0.00640000 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.43435383 10.29970208 24.47227207 T 1 0.00843300 -0.00157200 -0.00305100 0.00843300 -0.00157200 -0.00305100 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.90899218 0.66109676 27.79429528 T 1 -0.02366100 0.00296400 0.00736800 -0.02366100 0.00296400 0.00736800 +Se -1.31549225 11.32403002 19.47998350 T 1 0.00445500 -0.01350400 0.00070000 0.00445500 -0.01350400 0.00070000 +Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 14.44758383 7.42805853 27.00200401 T 1 -0.01396900 0.00825800 -0.01397900 -0.01396900 0.00825800 -0.01397900 +Se 8.64673128 4.84264437 23.70276816 T 1 -0.00799900 0.00151100 -0.01121100 -0.00799900 0.00151100 -0.01121100 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.88558953 3.65745349 24.10200841 T 1 0.02276400 -0.01615100 0.00523900 0.02276400 -0.01615100 0.00523900 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.13035744 4.21885373 27.49732695 T 1 0.00614200 -0.01360700 -0.02131700 0.00614200 -0.01360700 -0.02131700 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.12754914 1.36021493 29.03568847 T 2 0.00138200 0.00573000 0.01326100 0.00138200 0.00573000 0.01326100 +C 4.01907168 2.32229007 29.45298006 T 2 0.00347100 0.00775200 -0.00847700 0.00347100 0.00775200 -0.00847700 +H 4.68679494 0.41370767 28.65759563 T 2 0.01862000 -0.00060600 0.00189800 0.01862000 -0.00060600 0.00189800 +H 5.76250076 1.11073691 29.90798495 T 2 0.00267900 -0.00588600 0.01031100 0.00267900 -0.00588600 0.01031100 +H 6.85181285 1.65906378 28.09502953 T 2 -0.03457500 0.01950000 -0.01906900 -0.03457500 0.01950000 -0.01906900 +H 3.39263350 2.60021215 28.58827591 T 2 0.00929900 -0.01229600 -0.01513600 0.00929900 -0.01229600 -0.01513600 +H 4.43725302 3.24701475 29.88519744 T 2 0.01029700 -0.00529600 -0.00987600 0.01029700 -0.00529600 -0.00987600 +H 3.36652497 1.84844191 30.20808525 T 2 0.01698700 -0.00255600 -0.01617500 0.01698700 -0.00255600 -0.01617500 +O 5.93074728 1.97154425 27.99698539 T 2 0.05014700 -0.00718800 -0.01401400 0.05014700 -0.00718800 -0.01401400 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.41984996 energy=-239.41984996 pbc="T T T" +Tl -2.93079606 8.24115850 17.88368425 T 1 -0.00229600 -0.00889700 0.00770400 -0.00229600 -0.00889700 0.00770400 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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23.69987492 T 1 0.00730100 0.01537500 0.00133600 0.00730100 0.01537500 0.00133600 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.88497342 3.65429925 24.10076615 T 1 0.02166200 -0.02937200 0.00510400 0.02166200 -0.02937200 0.00510400 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.12645611 4.23593318 27.51048880 T 1 0.00569500 -0.00997400 -0.01338700 0.00569500 -0.00997400 -0.01338700 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.02949045 1.46007356 29.35324890 T 2 -0.00277000 0.00025700 0.00855500 -0.00277000 0.00025700 0.00855500 +C 3.87341309 2.38125149 29.72800243 T 2 0.00176600 0.00673900 -0.00873900 0.00176600 0.00673900 -0.00873900 +H 4.63680453 0.49711755 28.96239482 T 2 0.01575900 -0.00671400 0.00316000 0.01575900 -0.00671400 0.00316000 +H 5.64172833 1.23584453 30.24975212 T 2 0.00209100 -0.00517700 0.01073000 0.00209100 -0.00517700 0.01073000 +H 6.72443495 1.69875413 28.35219425 T 2 -0.00971000 0.02387200 -0.00558000 -0.00971000 0.02387200 -0.00558000 +H 3.25900062 2.62320961 28.84417272 T 2 0.01204500 -0.00996200 -0.01732600 0.01204500 -0.00996200 -0.01732600 +H 4.24556224 3.32645968 30.15714416 T 2 0.01005000 0.00493900 -0.00404300 0.01005000 0.00493900 -0.00404300 +H 3.22167573 1.89329449 30.47392373 T 2 0.01353100 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0.00035200 0.00073000 +Tl 10.60766144 2.65013518 25.22225151 T 1 -0.00446200 -0.00458400 -0.01180900 -0.00446200 -0.00458400 -0.01180900 +Tl 7.79493161 10.97859429 20.96990743 T 1 -0.01672300 0.00840100 0.00716100 -0.01672300 0.00840100 0.00716100 +Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 1.09495606 1.68743058 23.42193935 T 1 -0.00207900 -0.00057000 0.00239500 -0.00207900 -0.00057000 0.00239500 +Ge 12.01405545 10.41087760 22.15030490 T 1 0.00429400 -0.00326200 0.00347700 0.00429400 -0.00326200 0.00347700 +Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 +Se 1.94113799 8.38532783 21.02877845 T 1 -0.00687700 -0.00763100 -0.00759500 -0.00687700 -0.00763100 -0.00759500 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.43272223 10.29646834 24.46965001 T 1 0.00579200 -0.00960500 -0.00223100 0.00579200 -0.00960500 -0.00223100 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.88435895 3.64595218 24.10818007 T 1 0.02268200 -0.00691000 -0.01130900 0.02268200 -0.00691000 -0.01130900 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.10771852 4.25622543 27.51285904 T 1 0.01960100 -0.01388700 0.01392300 0.01960100 -0.01388700 0.01392300 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.90227809 1.55061350 29.65305592 T 2 0.00193000 0.00152100 0.00398400 0.00193000 0.00152100 0.00398400 +C 3.74637195 2.46948284 30.03235129 T 2 0.00588200 0.00704100 -0.00443600 0.00588200 0.00704100 -0.00443600 +H 4.51066083 0.58542427 29.26614217 T 2 0.01250400 -0.00165700 0.00079600 0.01250400 -0.00165700 0.00079600 +H 5.52083511 1.32929147 30.54667875 T 2 0.00159900 -0.00039500 0.00703500 0.00159900 -0.00039500 0.00703500 +H 6.56084211 1.74997189 28.58596579 T 2 -0.00172100 0.01540700 0.00187400 -0.00172100 0.01540700 0.00187400 +H 3.12468620 2.70451699 29.15192225 T 2 0.00729300 -0.00897300 -0.01432700 0.00729300 -0.00897300 -0.01432700 +H 4.11971072 3.41812892 30.45295880 T 2 0.00964700 0.00450000 -0.00526200 0.00964700 0.00450000 -0.00526200 +H 3.10361432 1.98409957 30.78736709 T 2 0.00803300 -0.00908800 -0.01089900 0.00803300 -0.00908800 -0.01089900 +O 5.70038844 2.20670294 28.64185482 T 2 0.01362300 0.00294400 -0.00957500 0.01362300 0.00294400 -0.00957500 +69 +Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.38148693 energy=-239.38148693 pbc="T T T" +Tl -2.93264246 8.24015365 17.88057063 T 1 -0.00338000 -0.00685400 0.00511600 -0.00338000 -0.00685400 0.00511600 +Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.82402338 10.03138765 21.67810743 T 1 -0.00649600 0.00453800 0.00881400 -0.00649600 0.00453800 0.00881400 +Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 10.23242849 7.93143763 24.34273511 T 1 0.00480000 0.00040400 -0.00189000 0.00480000 0.00040400 -0.00189000 +Tl 3.87738329 5.81971955 21.04625895 T 1 0.00961200 -0.01450700 0.00444600 0.00961200 -0.01450700 0.00444600 +Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl -0.46753148 6.39105407 20.98387440 T 1 -0.00508400 -0.00253500 -0.00030000 -0.00508400 -0.00253500 -0.00030000 +Tl 10.60133013 2.65170963 25.22545469 T 1 0.00097400 -0.00469300 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15.47201538 F 0 0.00000000 0.00000000 0.00000000 -0.15947800 -0.23923000 -0.55023300 0.00000000 +Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 -0.22753400 1.03581400 -0.43165300 0.00000000 +Ge 5.20312063 1.32794222 24.27967789 T 1 0.03587300 -0.02787100 -0.01634700 0.03587300 -0.02787100 -0.01634700 0.00000000 +Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 -0.03906000 0.08935300 -0.01345000 0.00000000 +Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.10786800 0.02885900 -0.23488500 0.00000000 +Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.34722900 0.03015900 0.30553600 0.00000000 +Ge 13.02081952 5.73729046 26.13338947 T 1 0.00539500 0.01330700 0.03108600 0.00539500 0.01330700 0.03108600 0.00000000 +Ge 7.02746431 3.45521092 22.78692114 T 1 0.00808500 -0.00189200 -0.02795800 0.00808500 -0.00189200 -0.02795800 0.00000000 +Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.21779200 -0.06449600 0.22994600 0.00000000 +Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 -0.02064700 0.03489800 0.35405000 0.00000000 +Se 1.87901060 8.29298475 21.18488411 T 1 0.00014600 -0.00201000 -0.01229900 0.00014600 -0.00201000 -0.01229900 0.00000000 +Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.01295900 0.00285800 0.17065300 0.00000000 +Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.09005000 -0.20171600 0.15781600 0.00000000 +Se 12.43829712 10.28175617 24.47137928 T 1 -0.00194600 0.01568400 -0.02359800 -0.00194600 0.01568400 -0.02359800 0.00000000 +Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 -0.19189900 0.04986000 -0.13102200 0.00000000 +Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.04695800 0.03023500 -0.06088100 0.00000000 +Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.13126800 0.10809000 0.06298100 0.00000000 +Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 -0.43860000 0.08853300 0.17106800 0.00000000 +Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.11146700 0.08309900 0.06091100 0.00000000 +Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.32792600 0.09765800 -0.03691900 0.00000000 +Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.11336000 0.29244100 0.29246200 0.00000000 +Se 9.83934317 0.62538457 27.84322540 T 1 0.00753900 0.00579500 0.00241500 0.00753900 0.00579500 0.00241500 0.00000000 +Se -1.29208256 11.29534730 19.54223272 T 1 -0.01033600 -0.00001300 -0.00226800 -0.01033600 -0.00001300 -0.00226800 0.00000000 +Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 -0.23623900 -0.22899900 0.00795700 0.00000000 +Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 -0.07210100 -0.26225200 -0.21435900 0.00000000 +Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.02265200 -0.20654400 -0.11832200 0.00000000 +Se 14.38522382 7.41827199 27.02265897 T 1 0.00891100 -0.03810600 -0.00192000 0.00891100 -0.03810600 -0.00192000 0.00000000 +Se 8.64567177 4.82614848 23.70627475 T 1 0.01426300 0.01720000 0.01333900 0.01426300 0.01720000 0.01333900 0.00000000 +Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.16127100 0.02991800 -0.03775000 0.00000000 +Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.15503100 -0.12582500 0.05135700 0.00000000 +Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 -0.08674700 -0.04257400 0.05414600 0.00000000 +Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.31410000 -1.05256900 0.35076300 0.00000000 +Se 4.88199023 3.63228431 24.10347592 T 1 -0.01721000 0.03543900 0.00864400 -0.01721000 0.03543900 0.00864400 0.00000000 +Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 -0.13357900 0.22441500 -0.06043600 0.00000000 +Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 -0.28568000 0.14440200 0.11048800 0.00000000 +Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 -0.09204200 -0.01186500 0.13392100 0.00000000 +Se 11.95434442 4.27818085 27.49235559 T 1 0.01059000 0.00640500 -0.00272100 0.01059000 0.00640500 -0.00272100 0.00000000 +Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 -0.37191800 0.16020300 0.16430600 0.00000000 +C 4.42421814 1.71633275 30.46203623 T 2 0.02568400 0.00181600 -0.01864400 0.02568400 0.00181600 -0.01864400 0.00000000 +C 3.39256119 2.72579856 30.94870199 T 2 0.00773600 -0.01037200 -0.00341700 0.00773600 -0.01037200 -0.00341700 0.00000000 +H 3.91877194 0.79725190 30.09434425 T 2 0.01129700 0.01404700 0.00177800 0.01129700 0.01404700 0.00177800 0.00000000 +H 5.09471266 1.42115875 31.29610379 T 2 -0.00328200 0.00856800 -0.00265200 -0.00328200 0.00856800 -0.00265200 0.00000000 +H 5.93918223 1.74973238 29.18438208 T 2 -0.00632200 0.01354700 0.00953000 -0.00632200 0.01354700 0.00953000 0.00000000 +H 2.72262901 3.02684986 30.12618057 T 2 -0.00541400 0.00217100 -0.01051700 -0.00541400 0.00217100 -0.01051700 0.00000000 +H 3.88523384 3.63047194 31.34210182 T 2 0.00266800 0.00416300 -0.00021300 0.00266800 0.00416300 -0.00021300 0.00000000 +H 2.77788361 2.28541603 31.75189671 T 2 -0.00860400 -0.00402300 0.01029000 -0.00860400 -0.00402300 0.01029000 0.00000000 +O 5.18631302 2.33083951 29.39757351 T 2 -0.00070100 -0.01161700 0.00629700 -0.00070100 -0.01161700 0.00629700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz new file mode 100644 index 000000000..e401ffec0 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz @@ -0,0 +1,550 @@ +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-245.07056588 energy=-245.07056588 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-245.0783678 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.02351200 0.02097400 0.99389200 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00503300 0.18056000 0.00870200 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00335300 -0.16925800 -0.09553800 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00513100 0.07302200 -0.13336500 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00051700 0.25367000 -0.15648600 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.13266700 0.00354500 -0.15180900 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.11293100 0.01654200 -0.07423600 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00075700 -0.38109600 -0.31162300 0.00000000 +Nb 0.01106920 2.20120869 16.45409455 T 1 -0.01817900 -0.03317300 -0.03201900 -0.01817900 -0.03317300 -0.03201900 0.00000000 +Nb 1.92657089 6.53534042 18.32479678 T 1 -0.00632600 -0.01900300 0.03487800 -0.00632600 -0.01900300 0.03487800 0.00000000 +Al 1.93773781 2.75712671 18.37080434 T 1 -0.00312500 0.02488300 0.02432000 -0.00312500 0.02488300 0.02432000 0.00000000 +Al 0.00554745 6.61174483 16.39365571 T 1 -0.00245000 -0.00440800 0.00953000 -0.00245000 -0.00440800 0.00953000 0.00000000 +Al 1.93133999 0.07213656 16.56886289 T 1 0.00283100 -0.01496400 0.01940900 0.00283100 -0.01496400 0.01940900 0.00000000 +Ga 11.45235489 4.49110280 18.45038476 T 1 0.00428000 0.01874000 0.02115700 0.00428000 0.01874000 0.02115700 0.00000000 +Ga 11.50455005 8.63771305 18.36803619 T 1 -0.00761100 -0.00316200 -0.00170700 -0.00761100 -0.00316200 -0.00170700 0.00000000 +Ga 1.92934392 4.44949445 16.37509108 T 1 0.00587400 -0.01307100 0.02078900 0.00587400 -0.01307100 0.02078900 0.00000000 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.02192000 0.02111200 0.98937700 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.08030800 0.03656600 -0.01184600 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.03281000 -0.03226000 -0.13817100 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00549700 0.07615500 -0.13158700 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01867200 0.25173400 -0.18382000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.13962700 0.00242800 -0.14352100 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.11909400 0.00612000 -0.07651800 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00895600 -0.37354600 -0.27094400 0.00000000 +Nb 3.85526139 2.19479167 16.45083926 T 1 -0.00659800 0.01327800 -0.02314700 -0.00659800 0.01327800 -0.02314700 0.00000000 +Nb 5.83003545 6.56022478 18.20904447 T 1 0.00072500 -0.01292900 0.01090200 0.00072500 -0.01292900 0.01090200 0.00000000 +Al 5.77897094 2.01858355 18.39580560 T 1 0.02813100 0.02370600 0.00453400 0.02813100 0.02370600 0.00453400 0.00000000 +Al 3.85434722 6.60688657 16.39668143 T 1 0.01740000 -0.00330800 -0.00297500 0.01740000 -0.00330800 -0.00297500 0.00000000 +Al 5.80694865 8.75752932 16.42847981 T 1 0.00997800 -0.00509000 0.00056600 0.00997800 -0.00509000 0.00056600 0.00000000 +Ga 3.99783457 4.49385223 18.45019385 T 1 -0.01014900 0.01263100 0.00851900 -0.01014900 0.01263100 0.00851900 0.00000000 +Ga 3.93521859 8.62975859 18.37577698 T 1 -0.00126900 -0.02471200 -0.01593000 -0.00126900 -0.02471200 -0.01593000 0.00000000 +Ga 5.80396564 4.31139783 16.47314851 T 1 -0.01248800 0.04220700 0.00731100 -0.01248800 0.04220700 0.00731100 0.00000000 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00009600 0.01575100 0.98476400 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.07788700 0.05281900 -0.02871600 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.04483500 -0.03515400 -0.12531100 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00081600 0.11014300 -0.13770500 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01823700 0.25105500 -0.18083700 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.00422100 -0.05405200 -0.16115200 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01012100 0.00982800 -0.21182200 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00724900 -0.37354000 -0.27356600 0.00000000 +Nb 7.72333572 2.18011327 16.44364121 T 1 -0.00390900 -0.01034600 -0.01546100 -0.00390900 -0.01034600 -0.01546100 0.00000000 +Nb 9.61695210 6.56125096 18.20599331 T 1 0.01564500 -0.00945700 0.02796000 0.01564500 -0.00945700 0.02796000 0.00000000 +Al 9.66593125 2.08364599 18.39847404 T 1 -0.02213500 0.00378900 -0.01285400 -0.02213500 0.00378900 -0.01285400 0.00000000 +Al 7.72422530 6.55492185 16.35979638 T 1 -0.01542000 0.01552300 -0.02509200 -0.01542000 0.01552300 -0.02509200 0.00000000 +Al 9.63953204 8.76639983 16.43594711 T 1 -0.01436200 0.00770800 -0.01315800 -0.01436200 0.00770800 -0.01315800 0.00000000 +Ga 7.72156125 4.42987301 18.43739160 T 1 0.01057900 0.01561600 0.00196500 0.01057900 0.01561600 0.00196500 0.00000000 +Ga 7.73089866 8.65264777 18.39539477 T 1 -0.01756700 0.01136300 0.00946300 -0.01756700 0.01136300 0.00946300 0.00000000 +Ga 9.64479368 4.32263264 16.46768866 T 1 0.00711600 0.02144200 -0.00855100 0.00711600 0.02144200 -0.00855100 0.00000000 +N 1.89942835 6.66876618 20.68359953 T 2 0.00180100 0.01497700 -0.01205900 0.00180100 0.01497700 -0.01205900 0.00000000 +H 1.03397992 7.12838988 21.00694900 T 2 0.00595200 -0.02124000 -0.01413500 0.00595200 -0.02124000 -0.01413500 0.00000000 +H 2.68878817 7.24833617 21.00897223 T 2 0.00824800 -0.03273700 0.02859600 0.00824800 -0.03273700 0.02859600 0.00000000 +O 1.98040121 5.43882516 21.46607405 T 2 0.00630200 0.02850100 -0.03154300 0.00630200 0.02850100 -0.03154300 0.00000000 +H 2.05693009 4.75161791 20.75753702 T 2 -0.01273300 -0.00988200 0.00056900 -0.01273300 -0.00988200 0.00056900 0.00000000 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.93026437 energy=-244.93026437 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01261058 2.19938782 16.45995560 T 1 -0.00458600 -0.00396500 -0.01455900 -0.00458600 -0.00396500 -0.01455900 +Nb 1.93018847 6.52358290 18.43210297 T 1 -0.00424500 0.00606700 -0.00005000 -0.00424500 0.00606700 -0.00005000 +Al 1.93177173 2.74941366 18.39627056 T 1 -0.00026500 0.00962300 -0.00341300 -0.00026500 0.00962300 -0.00341300 +Al 0.02434082 6.61740780 16.42517302 T 1 -0.01465300 -0.00770100 -0.00073100 -0.01465300 -0.00770100 -0.00073100 +Al 1.93164686 0.07401025 16.60599642 T 1 -0.00296000 -0.01107400 -0.00510100 -0.00296000 -0.01107400 -0.00510100 +Ga 11.46139908 4.49865165 18.48981640 T 1 -0.00746400 -0.00759000 -0.00297500 -0.00746400 -0.00759000 -0.00297500 +Ga 11.51134034 8.63015834 18.41765979 T 1 0.00558200 0.00331000 0.00527700 0.00558200 0.00331000 0.00527700 +Ga 1.93053179 4.45023209 16.40308198 T 1 -0.00203800 -0.01146500 -0.00000500 -0.00203800 -0.01146500 -0.00000500 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.84984371 2.19799746 16.45951149 T 1 0.00454200 -0.00042200 -0.01644100 0.00454200 -0.00042200 -0.01644100 +Nb 5.83304560 6.55842747 18.22122282 T 1 -0.00408100 -0.00117500 -0.00159600 -0.00408100 -0.00117500 -0.00159600 +Al 5.77893537 2.05937298 18.40223541 T 1 0.01466500 0.01504100 -0.01712400 0.01466500 0.01504100 -0.01712400 +Al 3.83708316 6.61075247 16.42543961 T 1 0.01918200 -0.00411600 -0.00555400 0.01918200 -0.00411600 -0.00555400 +Al 5.79723396 0.01220684 16.44199308 T 1 -0.00608400 -0.00606200 0.01052200 -0.00608400 -0.00606200 0.01052200 +Ga 3.98568847 4.49503628 18.49112892 T 1 0.00593700 -0.00612100 -0.00413000 0.00593700 -0.00612100 -0.00413000 +Ga 3.93436979 8.62445637 18.41576093 T 1 -0.00876900 0.00027900 -0.00099100 -0.00876900 0.00027900 -0.00099100 +Ga 5.79195535 4.32652163 16.48394346 T 1 0.00177600 0.00098700 -0.01104500 0.00177600 0.00098700 -0.01104500 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72289043 2.18329590 16.44722291 T 1 -0.00201200 -0.00337100 -0.01563100 -0.00201200 -0.00337100 -0.01563100 +Nb 9.61302522 6.56023741 18.22061448 T 1 0.00835500 0.00301400 -0.00125800 0.00835500 0.00301400 -0.00125800 +Al 9.66577357 2.09418762 18.40144366 T 1 -0.01239300 0.00307900 -0.01744200 -0.01239300 0.00307900 -0.01744200 +Al 7.72314884 6.56989424 16.35854807 T 1 0.00133300 -0.00140700 0.01509800 0.00133300 -0.00140700 0.01509800 +Al 9.64968621 0.01786270 16.44892870 T 1 0.00129200 -0.00668200 0.00201100 0.00129200 -0.00668200 0.00201100 +Ga 7.72446806 4.43412739 18.43436677 T 1 0.00030600 0.00378100 0.00035500 0.00030600 0.00378100 0.00035500 +Ga 7.72297961 8.65763088 18.39367352 T 1 0.00730200 0.00231300 0.00341600 0.00730200 0.00231300 0.00341600 +Ga 9.65752565 4.33181468 16.47757966 T 1 -0.00439900 -0.00275800 -0.00371900 -0.00439900 -0.00275800 -0.00371900 +N 1.90276409 6.65137144 20.95534422 T 2 0.00119200 0.00390200 -0.11771400 0.00119200 0.00390200 -0.11771400 +H 1.03984633 7.13404133 21.25685735 T 2 0.04422800 0.02021900 -0.13654900 0.04422800 0.02021900 -0.13654900 +H 2.69009401 7.23553239 21.28381284 T 2 -0.04351500 0.01140100 -0.13864900 -0.04351500 0.01140100 -0.13864900 +O 1.95639220 5.49255651 21.85110054 T 2 0.00026900 0.00858000 -0.15075900 0.00026900 0.00858000 -0.15075900 +H 2.03826410 4.73390488 21.23266130 T 2 -0.00623500 0.00065600 -0.16768000 -0.00623500 0.00065600 -0.16768000 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.63820746 energy=-244.63820746 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01251063 2.20000388 16.45752672 T 1 -0.00344200 -0.00270100 -0.00502200 -0.00344200 -0.00270100 -0.00502200 +Nb 1.93025595 6.53219078 18.41773261 T 1 -0.00323300 -0.00129100 0.03636600 -0.00323300 -0.00129100 0.03636600 +Al 1.93221828 2.75513415 18.39348712 T 1 0.00158500 0.00659400 0.00556000 0.00158500 0.00659400 0.00556000 +Al 0.02144787 6.61681644 16.42446107 T 1 0.00042700 -0.00871000 0.01273200 0.00042700 -0.00871000 0.01273200 +Al 1.93032735 0.07565885 16.60363555 T 1 0.00145800 -0.01271400 0.00456500 0.00145800 -0.01271400 0.00456500 +Ga 11.46370234 4.49939132 18.49524769 T 1 0.00363200 0.00370000 0.00100500 0.00363200 0.00370000 0.00100500 +Ga 11.51517929 8.62919728 18.41909938 T 1 0.00703600 -0.00084300 0.01084500 0.00703600 -0.00084300 0.01084500 +Ga 1.92996079 4.44856081 16.40081139 T 1 0.00323800 -0.00311100 -0.00298500 0.00323800 -0.00311100 -0.00298500 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85050371 2.19774640 16.45732214 T 1 0.00025100 0.00463100 -0.00814100 0.00025100 0.00463100 -0.00814100 +Nb 5.83118578 6.55814904 18.22182087 T 1 -0.00172100 -0.00614300 0.00369300 -0.00172100 -0.00614300 0.00369300 +Al 5.77797414 2.04930075 18.40122126 T 1 0.01168500 0.01562300 -0.01150700 0.01168500 0.01562300 -0.01150700 +Al 3.84010945 6.61010870 16.42328397 T 1 0.00145600 -0.00697100 0.01702200 0.00145600 -0.00697100 0.01702200 +Al 5.79710057 0.01099564 16.44173576 T 1 -0.00377700 -0.00684100 0.00915200 -0.00377700 -0.00684100 0.00915200 +Ga 3.98208528 4.49895996 18.49277709 T 1 -0.00455600 0.00280600 0.00488000 -0.00455600 0.00280600 0.00488000 +Ga 3.92883111 8.62218611 18.41521004 T 1 -0.00436400 -0.00181200 0.01030800 -0.00436400 -0.00181200 0.01030800 +Ga 5.79178309 4.32477333 16.48891535 T 1 0.00291900 0.00044700 -0.01186000 0.00291900 0.00044700 -0.01186000 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72285957 2.18295717 16.44784557 T 1 -0.00143800 -0.00347200 -0.01409700 -0.00143800 -0.00347200 -0.01409700 +Nb 9.61611694 6.56007914 18.22228705 T 1 0.00228600 -0.00210000 0.00557600 0.00228600 -0.00210000 0.00557600 +Al 9.66737794 2.09535791 18.40045285 T 1 -0.01258000 0.00267300 -0.01552400 -0.01258000 0.00267300 -0.01552400 +Al 7.72401760 6.56770166 16.36086580 T 1 -0.00438200 -0.00097800 0.01118700 -0.00438200 -0.00097800 0.01118700 +Al 9.64916982 0.01798359 16.45033674 T 1 0.00459000 -0.00523700 0.00371600 0.00459000 -0.00523700 0.00371600 +Ga 7.72622296 4.43495638 18.43579815 T 1 -0.00027800 0.00419200 0.00440000 -0.00027800 0.00419200 0.00440000 +Ga 7.72328755 8.65592413 18.39409685 T 1 0.00743300 0.00813400 0.00659300 0.00743300 0.00813400 0.00659300 +Ga 9.65819832 4.33150028 16.47885818 T 1 -0.00735200 0.00136200 -0.00141600 -0.00735200 0.00136200 -0.00141600 +N 1.90228104 6.64614444 21.27362282 T 2 -0.00128500 0.01300600 -0.17738500 -0.00128500 0.01300600 -0.17738500 +H 1.04183271 7.13476333 21.57581645 T 2 0.02623800 0.01204600 -0.18798100 0.02623800 0.01204600 -0.18798100 +H 2.68276145 7.23642576 21.61106240 T 2 -0.02819100 0.00516700 -0.19404200 -0.02819100 0.00516700 -0.19404200 +O 1.94976505 5.50514513 22.19302730 T 2 -0.00310800 0.02546600 -0.17497800 -0.00310800 0.02546600 -0.17497800 +H 2.04396571 4.73731457 21.59462772 T 2 -0.00235400 -0.02036200 -0.17571700 -0.00235400 -0.02036200 -0.17571700 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.40038762 energy=-244.40038762 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01167393 2.20138087 16.45267500 T 1 -0.00103600 -0.00565200 -0.00493300 -0.00103600 -0.00565200 -0.00493300 +Nb 1.93014715 6.54149611 18.34255637 T 1 -0.00260000 -0.00511100 0.02819200 -0.00260000 -0.00511100 0.02819200 +Al 1.93309305 2.75971300 18.38466751 T 1 -0.00201400 0.00482100 0.00130600 -0.00201400 0.00482100 0.00130600 +Al 0.01243703 6.61954643 16.41037127 T 1 -0.01154200 -0.00724100 -0.00843500 -0.01154200 -0.00724100 -0.00843500 +Al 1.92927671 0.07671444 16.58722839 T 1 0.00305400 -0.00335300 0.00402300 0.00305400 -0.00335300 0.00402300 +Ga 11.47076538 4.50543955 18.47560002 T 1 0.00295300 0.00157300 0.00803700 0.00295300 0.00157300 0.00803700 +Ga 11.52158516 8.62829705 18.40903286 T 1 0.00403600 -0.00021300 0.00563100 0.00403600 -0.00021300 0.00563100 +Ga 1.92973910 4.44754672 16.38685891 T 1 0.00059000 -0.00949000 0.00598000 0.00059000 -0.00949000 0.00598000 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85113865 2.19820973 16.45192487 T 1 0.00089200 0.00151300 -0.00442400 0.00089200 0.00151300 -0.00442400 +Nb 5.82697201 6.55839078 18.21947327 T 1 -0.00012100 -0.00056600 -0.00086100 -0.00012100 -0.00056600 -0.00086100 +Al 5.77568632 2.04023063 18.39782529 T 1 0.00429800 0.01041400 -0.00878600 0.00429800 0.01041400 -0.00878600 +Al 3.84927580 6.60873042 16.40907700 T 1 0.01323500 0.00042300 -0.00136300 0.01323500 0.00042300 -0.00136300 +Al 5.79912978 0.01066004 16.43968113 T 1 -0.00190200 -0.00701700 0.00568400 -0.00190200 -0.00701700 0.00568400 +Ga 3.97372521 4.50640406 18.47731660 T 1 0.00357000 0.00007300 -0.00008700 0.00357000 0.00007300 -0.00008700 +Ga 3.91898778 8.62029661 18.40188901 T 1 0.00359800 -0.00399400 0.01558500 0.00359800 -0.00399400 0.01558500 +Ga 5.79373767 4.32136066 16.48799543 T 1 0.00649100 0.00789600 -0.00259200 0.00649100 0.00789600 -0.00259200 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72281797 2.18199070 16.44606135 T 1 -0.00254900 -0.00126500 -0.00769000 -0.00254900 -0.00126500 -0.00769000 +Nb 9.62139979 6.56152982 18.22021205 T 1 -0.00056900 -0.00348900 0.00000100 -0.00056900 -0.00348900 0.00000100 +Al 9.66915465 2.09140161 18.39711051 T 1 -0.00675400 0.00327200 -0.01177000 -0.00675400 0.00327200 -0.01177000 +Al 7.72456695 6.56530165 16.36240807 T 1 -0.00833800 0.00452000 0.00726800 -0.00833800 0.00452000 0.00726800 +Al 9.64749806 0.01919102 16.44851277 T 1 0.00065500 -0.00479300 -0.00021000 0.00065500 -0.00479300 -0.00021000 +Ga 7.72732104 4.43566261 18.43665178 T 1 -0.00556500 0.01009000 -0.00079200 -0.00556500 0.01009000 -0.00079200 +Ga 7.72444658 8.65675771 18.39694749 T 1 -0.00018100 -0.01006300 0.00387400 -0.00018100 -0.01006300 0.00387400 +Ga 9.65398009 4.33014519 16.47612495 T 1 -0.00210900 -0.00511900 -0.00557100 -0.00210900 -0.00511900 -0.00557100 +N 1.90446962 6.64902652 21.61449507 T 2 -0.00303200 0.00658200 -0.10877800 -0.00303200 0.00658200 -0.10877800 +H 1.04182312 7.13271655 21.91788842 T 2 0.01595000 0.00832500 -0.11685700 0.01595000 0.00832500 -0.11685700 +H 2.68043240 7.23847316 21.96317758 T 2 -0.01886600 0.00229200 -0.12436000 -0.01886600 0.00229200 -0.12436000 +O 1.95205886 5.48741644 22.50501961 T 2 -0.00375200 0.02021000 -0.08062200 -0.00375200 0.02021000 -0.08062200 +H 2.04336625 4.74369909 21.87854209 T 2 -0.00153400 -0.02434000 -0.09839200 -0.00153400 -0.02434000 -0.09839200 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.2607044 energy=-244.2607044 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01090784 2.20000519 16.44961704 T 1 0.00213300 -0.00356000 0.00136600 0.00213300 -0.00356000 0.00136600 +Nb 1.93016295 6.54172811 18.28825408 T 1 -0.00214900 0.00224000 0.02344500 -0.00214900 0.00224000 0.02344500 +Al 1.93307886 2.76222256 18.37925443 T 1 0.00021100 0.00108900 0.00589700 0.00021100 0.00108900 0.00589700 +Al 11.58901469 6.61540076 16.39707520 T 1 -0.00473500 -0.00220100 -0.00854100 -0.00473500 -0.00220100 -0.00854100 +Al 1.93094043 0.07630283 16.57468969 T 1 0.00045300 -0.00149400 0.00240200 0.00045300 -0.00149400 0.00240200 +Ga 11.47510484 4.50822169 18.47042361 T 1 -0.00169300 -0.00107400 0.00348500 -0.00169300 -0.00107400 0.00348500 +Ga 11.53098473 8.62393597 18.39946968 T 1 -0.00081700 0.00542200 -0.00210800 -0.00081700 0.00542200 -0.00210800 +Ga 1.93033961 4.44052798 16.37758010 T 1 0.00051200 -0.00700100 -0.01440000 0.00051200 -0.00700100 -0.01440000 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85243706 2.19711306 16.44896322 T 1 -0.00059200 -0.00136500 0.00139000 -0.00059200 -0.00136500 0.00139000 +Nb 5.82342571 6.55805956 18.21769290 T 1 0.00205900 -0.00353700 0.00414900 0.00205900 -0.00353700 0.00414900 +Al 5.77404630 2.03437024 18.39635939 T 1 0.00177100 0.00762100 -0.00494200 0.00177100 0.00762100 -0.00494200 +Al 3.85783806 6.60616127 16.39632129 T 1 0.00574200 -0.00001800 -0.00661800 0.00574200 -0.00001800 -0.00661800 +Al 5.80127717 8.76034449 16.43898145 T 1 -0.00284200 0.00299400 0.00058000 -0.00284200 0.00299400 0.00058000 +Ga 3.97102796 4.50922194 18.47034487 T 1 -0.00078800 -0.00489100 0.00585300 -0.00078800 -0.00489100 0.00585300 +Ga 3.91568126 8.61453280 18.39421576 T 1 0.00169500 0.00628700 0.00482500 0.00169500 0.00628700 0.00482500 +Ga 5.79492224 4.31853885 16.48670278 T 1 0.00454300 0.00557300 0.00037700 0.00454300 0.00557300 0.00037700 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72286128 2.18118273 16.44634882 T 1 -0.00081500 -0.00171800 -0.00482000 -0.00081500 -0.00171800 -0.00482000 +Nb 9.62557128 6.56116469 18.21856441 T 1 -0.00408800 -0.00119700 0.00526800 -0.00408800 -0.00119700 0.00526800 +Al 9.67110738 2.08466441 18.39542473 T 1 -0.00268400 0.00500500 -0.00741900 -0.00268400 0.00500500 -0.00741900 +Al 7.72409400 6.56440672 16.36379685 T 1 -0.00226400 0.00254900 -0.00486700 -0.00226400 0.00254900 -0.00486700 +Al 9.64657536 0.01834360 16.44801268 T 1 0.00158700 0.00059400 -0.00514800 0.00158700 0.00059400 -0.00514800 +Ga 7.72620742 4.43847216 18.43646617 T 1 -0.00054100 0.00074600 0.00341100 -0.00054100 0.00074600 0.00341100 +Ga 7.72602748 8.65465785 18.39987768 T 1 -0.00270800 -0.00444400 0.00080300 -0.00270800 -0.00444400 0.00080300 +Ga 9.65248992 4.32749642 16.47615999 T 1 -0.00178900 0.00383500 -0.00025600 -0.00178900 0.00383500 -0.00025600 +N 1.90676766 6.66344209 21.95644004 T 2 -0.00210600 0.01082500 -0.06851200 -0.00210600 0.01082500 -0.06851200 +H 1.04299189 7.13671620 22.27304179 T 2 0.00854500 0.00564300 -0.07068200 0.00854500 0.00564300 -0.07068200 +H 2.67785619 7.24439553 22.32946948 T 2 -0.01232500 -0.00042300 -0.07150900 -0.01232500 -0.00042300 -0.07150900 +O 1.95321434 5.47098311 22.80622946 T 2 -0.00197600 0.01464100 -0.05055600 -0.00197600 0.01464100 -0.05055600 +H 2.04403445 4.75473956 22.14987014 T 2 -0.00055800 -0.02597400 -0.06333100 -0.00055800 -0.02597400 -0.06333100 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.18765002 energy=-244.18765002 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01049531 2.19893936 16.44791560 T 1 0.00018900 -0.00145600 0.00023800 0.00018900 -0.00145600 0.00023800 +Nb 1.92996923 6.54267686 18.25963664 T 1 -0.00023600 -0.00184300 0.01865000 -0.00023600 -0.00184300 0.01865000 +Al 1.93350635 2.75991070 18.37576202 T 1 -0.00164800 0.00302600 0.00678600 -0.00164800 0.00302600 0.00678600 +Al 11.58521029 6.61244243 16.39007923 T 1 -0.00778400 -0.00218600 -0.00588900 -0.00778400 -0.00218600 -0.00588900 +Al 1.93116557 0.07509050 16.56567617 T 1 -0.00025000 0.00267300 0.00148100 -0.00025000 0.00267300 0.00148100 +Ga 11.47724125 4.50935635 18.46840016 T 1 0.00202300 0.00030800 -0.00188700 0.00202300 0.00030800 -0.00188700 +Ga 11.53595264 8.62160967 18.39269261 T 1 0.00046500 0.00072000 -0.00286000 0.00046500 0.00072000 -0.00286000 +Ga 1.93109446 4.43727748 16.37378450 T 1 -0.00881300 -0.00515300 -0.00336800 -0.00881300 -0.00515300 -0.00336800 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85280301 2.19676147 16.44693415 T 1 -0.00153400 0.00011900 0.00381500 -0.00153400 0.00011900 0.00381500 +Nb 5.82028312 6.55876576 18.21764803 T 1 -0.00085200 -0.00316700 0.00129600 -0.00085200 -0.00316700 0.00129600 +Al 5.77288613 2.02687199 18.39494760 T 1 -0.00002300 0.00946800 -0.00183200 -0.00002300 0.00946800 -0.00183200 +Al 3.86126153 6.60649127 16.39044916 T 1 0.00909200 -0.00088700 -0.00898800 0.00909200 -0.00088700 -0.00898800 +Al 5.80097642 8.75967660 16.43818213 T 1 -0.00079600 0.00148600 -0.00186900 -0.00079600 0.00148600 -0.00186900 +Ga 3.96980026 4.51063446 18.46699314 T 1 -0.00703000 -0.00094300 0.00174500 -0.00703000 -0.00094300 0.00174500 +Ga 3.90960558 8.61620774 18.39189929 T 1 0.00804900 0.00144700 -0.00301500 0.00804900 0.00144700 -0.00301500 +Ga 5.79593983 4.31688378 16.48612647 T 1 0.00095900 0.00678800 -0.00069500 0.00095900 0.00678800 -0.00069500 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72222240 2.18037581 16.44644467 T 1 0.00150900 0.00122500 0.00054800 0.00150900 0.00122500 0.00054800 +Nb 9.62798323 6.56099923 18.21779312 T 1 0.00162300 -0.00464100 0.00162000 0.00162300 -0.00464100 0.00162000 +Al 9.67149515 2.07837738 18.39340190 T 1 0.00075700 0.00453100 -0.00646200 0.00075700 0.00453100 -0.00646200 +Al 7.72370416 6.56318205 16.36457938 T 1 -0.00062700 0.00219600 -0.00636100 -0.00062700 0.00219600 -0.00636100 +Al 9.64541270 0.01733104 16.44574752 T 1 0.00572500 -0.00097600 -0.00186800 0.00572500 -0.00097600 -0.00186800 +Ga 7.72453139 4.43929087 18.43512818 T 1 0.00432500 -0.00122000 0.00189200 0.00432500 -0.00122000 0.00189200 +Ga 7.72673691 8.65192815 18.40021194 T 1 -0.00327200 -0.00075300 0.00329700 -0.00327200 -0.00075300 0.00329700 +Ga 9.65169368 4.32619889 16.47661384 T 1 0.00213000 0.00487500 -0.00058200 0.00213000 0.00487500 -0.00058200 +N 1.90919984 6.67251075 22.29607446 T 2 0.00218700 0.00201800 -0.02708200 0.00218700 0.00201800 -0.02708200 +H 1.04433355 7.13952087 22.61842624 T 2 0.00573700 0.00413100 -0.03319300 0.00573700 0.00413100 -0.03319300 +H 2.67785423 7.24826731 22.68104748 T 2 -0.00917400 0.00053500 -0.03159500 -0.00917400 0.00053500 -0.03159500 +O 1.95573982 5.46236683 23.12310489 T 2 -0.00618300 0.01223700 -0.01905400 -0.00618300 0.01223700 -0.01905400 +H 2.04538781 4.76327852 22.44813467 T 2 -0.00200900 -0.01442500 -0.02275600 -0.00200900 -0.01442500 -0.02275600 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.14780999 energy=-244.14780999 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01025548 2.19885056 16.44798069 T 1 -0.00268600 -0.00379000 0.00027400 -0.00268600 -0.00379000 0.00027400 +Nb 1.92925640 6.54362710 18.24512206 T 1 -0.00065100 0.00137500 0.00939600 -0.00065100 0.00137500 0.00939600 +Al 1.93294871 2.76004700 18.37535316 T 1 -0.00332200 0.00002600 0.00750000 -0.00332200 0.00002600 0.00750000 +Al 11.58223230 6.61173189 16.38593853 T 1 -0.00438600 -0.00198200 -0.00355200 -0.00438600 -0.00198200 -0.00355200 +Al 1.93064110 0.07605967 16.56120868 T 1 0.00025400 -0.00209600 0.00304300 0.00025400 -0.00209600 0.00304300 +Ga 11.47927661 4.51158325 18.46696559 T 1 0.00430600 0.00021500 -0.00124700 0.00430600 0.00021500 -0.00124700 +Ga 11.53773226 8.62098984 18.39060246 T 1 0.00172900 -0.00395600 0.00114700 0.00172900 -0.00395600 0.00114700 +Ga 1.92943067 4.43449512 16.37102319 T 1 0.00282200 0.00388800 -0.00354700 0.00282200 0.00388800 -0.00354700 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85282952 2.19643016 16.44743639 T 1 0.00009300 -0.00235400 0.00455500 0.00009300 -0.00235400 0.00455500 +Nb 5.81817917 6.55921041 18.21734721 T 1 0.00174400 -0.00256000 0.00130500 0.00174400 -0.00256000 0.00130500 +Al 5.77259030 2.01283726 18.39426444 T 1 -0.00254900 0.00988400 -0.00157600 -0.00254900 0.00988400 -0.00157600 +Al 3.86374795 6.60427307 16.38625323 T 1 0.00271600 0.00159700 -0.00599200 0.00271600 0.00159700 -0.00599200 +Al 5.80131918 8.75795576 16.43592569 T 1 0.00074500 -0.00061500 0.00055800 0.00074500 -0.00061500 0.00055800 +Ga 3.96522111 4.51143915 18.46523216 T 1 0.00374200 0.00482200 -0.00293400 0.00374200 0.00482200 -0.00293400 +Ga 3.90566725 8.61450453 18.38915662 T 1 0.00351300 -0.00398900 -0.00043800 0.00351300 -0.00398900 -0.00043800 +Ga 5.79474205 4.31568186 16.48795064 T 1 0.00387600 0.00470400 0.00288800 0.00387600 0.00470400 0.00288800 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72222150 2.18013052 16.44741978 T 1 -0.00091100 -0.00041600 0.00323800 -0.00091100 -0.00041600 0.00323800 +Nb 9.62932580 6.56145859 18.21746866 T 1 -0.00025000 -0.00347300 0.00376700 -0.00025000 -0.00347300 0.00376700 +Al 9.67254525 2.06996605 18.39282409 T 1 -0.00153200 0.00616400 -0.00253900 -0.00153200 0.00616400 -0.00253900 +Al 7.72343621 6.56115234 16.36450182 T 1 0.00136700 0.00319200 0.00005500 0.00136700 0.00319200 0.00005500 +Al 9.64527123 0.01666525 16.44431691 T 1 0.00071500 -0.00386500 -0.00270500 0.00071500 -0.00386500 -0.00270500 +Ga 7.72498029 4.44070528 18.43494718 T 1 0.00375600 0.00105700 -0.00270600 0.00375600 0.00105700 -0.00270600 +Ga 7.72787586 8.65042278 18.40205261 T 1 -0.00091700 0.00042400 -0.00051200 -0.00091700 0.00042400 -0.00051200 +Ga 9.65144675 4.32506635 16.47917023 T 1 0.00084000 0.00338100 -0.00094600 0.00084000 0.00338100 -0.00094600 +N 1.91103917 6.68408552 22.63756141 T 2 0.00359600 0.00422600 -0.02019200 0.00359600 0.00422600 -0.02019200 +H 1.04636131 7.14400055 22.96996799 T 2 0.00107800 0.00532400 -0.01754100 0.00107800 0.00532400 -0.01754100 +H 2.67827293 7.25237435 23.03580588 T 2 -0.00560300 0.00024400 -0.01500900 -0.00560300 0.00024400 -0.01500900 +O 1.95754839 5.45646086 23.43933374 T 2 -0.00592900 0.00489100 -0.01445200 -0.00592900 0.00489100 -0.01445200 +H 2.04689779 4.77212613 22.74982007 T 2 -0.00207700 -0.01043100 -0.02235500 -0.00207700 -0.01043100 -0.02235500 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.12549392 energy=-244.12549392 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.00954216 2.19839336 16.44753593 T 1 -0.00006600 -0.00213500 0.00273500 -0.00006600 -0.00213500 0.00273500 +Nb 1.92937535 6.54601103 18.23694501 T 1 -0.00197700 -0.00247000 0.00166000 -0.00197700 -0.00247000 0.00166000 +Al 1.93342663 2.75515079 18.37546801 T 1 -0.00281400 0.00198900 -0.00058000 -0.00281400 0.00198900 -0.00058000 +Al 11.58084035 6.61101433 16.38358357 T 1 0.00347500 -0.00045300 -0.00189500 0.00347500 -0.00045300 -0.00189500 +Al 1.92955700 0.07552746 16.55784764 T 1 0.00053900 0.00184100 0.00125300 0.00053900 0.00184100 0.00125300 +Ga 11.48175572 4.51113255 18.46291157 T 1 -0.00113700 0.00133200 0.00591600 -0.00113700 0.00133200 0.00591600 +Ga 11.53864495 8.62067073 18.39085426 T 1 0.00146500 0.00165600 0.00268000 0.00146500 0.00165600 0.00268000 +Ga 1.92944597 4.43375235 16.37071538 T 1 0.00235800 -0.00016000 0.00251000 0.00235800 -0.00016000 0.00251000 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85346377 2.19615535 16.44727600 T 1 -0.00119100 -0.00290900 0.00223300 -0.00119100 -0.00290900 0.00223300 +Nb 5.81686297 6.56025208 18.21770788 T 1 0.00158500 -0.00725200 0.00108400 0.00158500 -0.00725200 0.00108400 +Al 5.77291637 1.99876629 18.39387096 T 1 -0.00297500 0.01074700 -0.00220200 -0.00297500 0.01074700 -0.00220200 +Al 3.86506995 6.60180546 16.38370341 T 1 -0.00222400 0.00316000 -0.00202800 -0.00222400 0.00316000 -0.00202800 +Al 5.80230055 8.75551562 16.43236519 T 1 -0.00147200 0.00505800 0.00773100 -0.00147200 0.00505800 0.00773100 +Ga 3.96256836 4.51266283 18.46543647 T 1 -0.00474800 -0.00021500 -0.00341900 -0.00474800 -0.00021500 -0.00341900 +Ga 3.90151337 8.61494482 18.38499513 T 1 0.00293300 -0.00267000 -0.00310400 0.00293300 -0.00267000 -0.00310400 +Ga 5.79478025 4.31585944 16.48995270 T 1 -0.00218700 -0.00045200 0.00300000 -0.00218700 -0.00045200 0.00300000 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72193875 2.17987518 16.44754874 T 1 -0.00038000 -0.00317700 0.00300600 -0.00038000 -0.00317700 0.00300600 +Nb 9.63053943 6.56119787 18.21746463 T 1 0.00070800 -0.00204600 0.00324000 0.00070800 -0.00204600 0.00324000 +Al 9.67228527 2.05962697 18.39270027 T 1 -0.00096400 0.00755300 -0.00525300 -0.00096400 0.00755300 -0.00525300 +Al 7.72350634 6.55948868 16.36455950 T 1 -0.00006800 0.00072100 -0.00152300 -0.00006800 0.00072100 -0.00152300 +Al 9.64465840 0.01482648 16.44207017 T 1 0.00306800 0.00229300 0.00170900 0.00306800 0.00229300 0.00170900 +Ga 7.72575283 4.44161871 18.43408893 T 1 0.00239300 -0.00605800 0.00069400 0.00239300 -0.00605800 0.00069400 +Ga 7.72867612 8.64717463 18.40364344 T 1 0.00049900 0.00333500 0.00024100 0.00049900 0.00333500 0.00024100 +Ga 9.65085257 4.32458476 16.47996554 T 1 -0.00045700 -0.00132400 0.00163200 -0.00045700 -0.00132400 0.00163200 +N 1.91216038 6.68485438 22.96970065 T 2 0.00428800 -0.00042900 -0.01311300 0.00428800 -0.00042900 -0.01311300 +H 1.04659123 7.14787835 23.29571665 T 2 0.00096000 0.00371500 -0.01477800 0.00096000 0.00371500 -0.01477800 +H 2.67714509 7.25831320 23.36486861 T 2 -0.00296600 0.00026800 -0.01031600 -0.00296600 0.00026800 -0.01031600 +O 1.95765763 5.46620061 23.78766386 T 2 -0.00249400 0.01144900 -0.00540600 -0.00249400 0.01144900 -0.00540600 +H 2.04778105 4.77494757 23.10514965 T 2 -0.00160800 -0.00753700 -0.00935400 -0.00160800 -0.00753700 -0.00935400 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.111445 energy=-244.111445 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.00945481 2.19773037 16.44782257 T 1 0.00013300 -0.00099000 0.00340500 0.00013300 -0.00099000 0.00340500 +Nb 1.92863255 6.54661977 18.23139752 T 1 0.00113600 -0.00381800 0.00676900 0.00113600 -0.00381800 0.00676900 +Al 1.93332579 2.75401628 18.37577326 T 1 -0.00227100 0.00060700 -0.00471200 -0.00227100 0.00060700 -0.00471200 +Al 11.58035491 6.61020783 16.38273110 T 1 -0.00209400 -0.00207600 -0.00595900 -0.00209400 -0.00207600 -0.00595900 +Al 1.92998123 0.07537506 16.55622938 T 1 -0.00122100 0.00522700 -0.00401700 -0.00122100 0.00522700 -0.00401700 +Ga 11.48277009 4.51045727 18.46263652 T 1 0.00043000 0.00533400 0.00011500 0.00043000 0.00533400 0.00011500 +Ga 11.54224575 8.62020623 18.39021539 T 1 -0.00171400 -0.00207200 -0.00135700 -0.00171400 -0.00207200 -0.00135700 +Ga 1.92935680 4.43355961 16.36989809 T 1 0.00242600 -0.00359300 0.00429100 0.00242600 -0.00359300 0.00429100 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.85336275 2.19569684 16.44778544 T 1 0.00105100 -0.00276000 0.00181800 0.00105100 -0.00276000 0.00181800 +Nb 5.81634722 6.56030428 18.21782163 T 1 0.00086400 -0.00431500 -0.00427400 0.00086400 -0.00431500 -0.00427400 +Al 5.77119735 1.98410601 18.39424909 T 1 0.00041900 0.01255300 -0.00421500 0.00041900 0.01255300 -0.00421500 +Al 3.86526314 6.60124529 16.38289132 T 1 0.00354600 0.00227300 -0.00475100 0.00354600 0.00227300 -0.00475100 +Al 5.80237827 8.75357900 16.42969423 T 1 -0.00268200 0.00390800 0.00898000 -0.00268200 0.00390800 0.00898000 +Ga 3.96046585 4.51366325 18.46326176 T 1 -0.00016600 0.00440100 -0.00108700 -0.00016600 0.00440100 -0.00108700 +Ga 3.89931838 8.61385235 18.38441573 T 1 0.00053100 0.00233900 0.00380700 0.00053100 0.00233900 0.00380700 +Ga 5.79507782 4.31448891 16.49273210 T 1 -0.00232600 -0.00101300 0.00068200 -0.00232600 -0.00101300 0.00068200 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.72166745 2.17889356 16.44910482 T 1 0.00009700 -0.00304900 -0.00090200 0.00009700 -0.00304900 -0.00090200 +Nb 9.63154201 6.56152971 18.21771830 T 1 0.00094200 -0.00283200 -0.00200100 0.00094200 -0.00283200 -0.00200100 +Al 9.67289527 2.04618006 18.39324486 T 1 0.00196100 0.00797200 -0.00591600 0.00196100 0.00797200 -0.00591600 +Al 7.72374330 6.55789807 16.36488074 T 1 -0.00111700 0.00034600 0.00211300 -0.00111700 0.00034600 0.00211300 +Al 9.64500545 0.01302024 16.44043921 T 1 0.00322600 0.00142500 0.00056900 0.00322600 0.00142500 0.00056900 +Ga 7.72650536 4.44143790 18.43292633 T 1 0.00248800 0.00095600 0.00130200 0.00248800 0.00095600 0.00130200 +Ga 7.72926796 8.64676594 18.40368340 T 1 -0.00141100 -0.00114300 -0.00205600 -0.00141100 -0.00114300 -0.00205600 +Ga 9.65028965 4.32254843 16.48193055 T 1 0.00370400 0.00080400 0.00103700 0.00370400 0.00080400 0.00103700 +N 1.91086892 6.69922615 23.32610167 T 2 0.00250600 0.00123700 -0.01316300 0.00250600 0.00123700 -0.01316300 +H 1.04504425 7.15143948 23.66494596 T 2 -0.00360600 0.00618900 -0.00332400 -0.00360600 0.00618900 -0.00332400 +H 2.67570637 7.26033052 23.73786400 T 2 0.00060700 0.00230200 0.00577800 0.00060700 0.00230200 0.00577800 +O 1.95650217 5.45529169 24.10280069 T 2 -0.00543700 -0.00963900 -0.00868200 -0.00543700 -0.00963900 -0.00868200 +H 2.04835061 4.78504252 23.39999169 T 2 -0.00261600 0.00405300 -0.01770700 -0.00261600 0.00405300 -0.01770700 +53 +Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-244.09881491 energy=-244.09881491 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-244.10604539 pbc="T T T" +Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01540100 0.01908100 0.99428800 0.00000000 +Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00181700 0.18239600 0.04264000 0.00000000 +Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01136700 -0.17412100 -0.09633900 0.00000000 +Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00785300 0.07675700 -0.13378900 0.00000000 +Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00169900 0.25470900 -0.16542900 0.00000000 +Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.17165400 -0.01810400 -0.17859200 0.00000000 +Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.11167200 0.03766100 -0.08510100 0.00000000 +Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00186900 -0.38603900 -0.31767200 0.00000000 +Nb 0.01422857 2.19611528 16.45199703 T 1 -0.00569400 0.00516400 0.02528600 -0.00569400 0.00516400 0.02528600 0.00000000 +Nb 1.92529692 6.53421772 18.22977702 T 1 0.00214100 0.02159100 -0.01749200 0.00214100 0.02159100 -0.01749200 0.00000000 +Al 1.93666800 2.82368840 18.37920224 T 1 -0.00106400 -0.03323100 -0.01148400 -0.00106400 -0.03323100 -0.01148400 0.00000000 +Al 11.57573067 6.60669705 16.37783274 T 1 0.02955100 -0.00062000 0.01417600 0.02955100 -0.00062000 0.01417600 0.00000000 +Al 1.93177660 0.07425942 16.55218536 T 1 -0.00270500 0.00059700 0.00938800 -0.00270500 0.00059700 0.00938800 0.00000000 +Ga 11.46684479 4.51518477 18.47112237 T 1 0.00136900 -0.00454500 -0.00817000 0.00136900 -0.00454500 -0.00817000 0.00000000 +Ga 11.54622252 8.61247710 18.38383099 T 1 -0.00670200 0.00259600 -0.00051900 -0.00670200 0.00259600 -0.00051900 0.00000000 +Ga 1.92886335 4.44095386 16.35221458 T 1 0.00484500 -0.01741800 0.01785200 0.00484500 -0.01741800 0.01785200 0.00000000 +Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01226700 0.01999500 0.99064500 0.00000000 +Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01537600 0.00912200 -0.05287700 0.00000000 +Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01497200 -0.00605600 -0.09461400 0.00000000 +Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00785300 0.08117200 -0.13313200 0.00000000 +Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01689200 0.24913800 -0.19271400 0.00000000 +Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.18516900 -0.02189000 -0.16269000 0.00000000 +Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.12708900 0.02847100 -0.08852300 0.00000000 +Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00077200 -0.37178400 -0.26825300 0.00000000 +Nb 3.85230372 2.19294046 16.45254915 T 1 -0.00104400 0.00891900 0.02343100 -0.00104400 0.00891900 0.02343100 0.00000000 +Nb 5.82148708 6.55921788 18.21778864 T 1 0.00534400 0.01433200 -0.00107400 0.00534400 0.01433200 -0.00107400 0.00000000 +Al 5.75751073 1.90072808 18.40182298 T 1 0.01594100 0.02476800 -0.02165600 0.01594100 0.02476800 -0.02165600 0.00000000 +Al 3.86921375 6.59646513 16.38051484 T 1 -0.02365800 0.00322200 0.00930900 -0.02365800 0.00322200 0.00930900 0.00000000 +Al 5.80154602 8.74121943 16.41724143 T 1 -0.00592900 0.01067800 0.01550400 -0.00592900 0.01067800 0.01550400 0.00000000 +Ga 3.97287030 4.52671306 18.46395427 T 1 0.00274600 -0.01653900 -0.00158800 0.00274600 -0.01653900 -0.00158800 0.00000000 +Ga 3.88724813 8.59306141 18.38955917 T 1 0.00495400 0.00313900 -0.01045300 0.00495400 0.00313900 -0.01045300 0.00000000 +Ga 5.79701808 4.30614143 16.49904538 T 1 -0.00752600 -0.00941600 0.00391000 -0.00752600 -0.00941600 0.00391000 0.00000000 +Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00154900 0.02187900 0.99707400 0.00000000 +Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01836000 0.02731500 -0.06363200 0.00000000 +Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01443300 -0.02103400 -0.09314400 0.00000000 +Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00191200 0.11782600 -0.14755700 0.00000000 +Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01604700 0.24811800 -0.18765400 0.00000000 +Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01096100 -0.06514800 -0.11118400 0.00000000 +Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.02035600 0.01522900 -0.19936900 0.00000000 +Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00408500 -0.37180800 -0.27173900 0.00000000 +Nb 7.72127599 2.17433265 16.46114945 T 1 -0.00687600 -0.00122200 0.00645400 -0.00687600 -0.00122200 0.00645400 0.00000000 +Nb 9.63155938 6.55989951 18.21682578 T 1 -0.00891700 0.01848400 0.00165700 -0.00891700 0.01848400 0.00165700 0.00000000 +Al 9.68608623 2.00310672 18.40018537 T 1 -0.01917000 0.01517400 -0.02749500 -0.01917000 0.01517400 -0.02749500 0.00000000 +Al 7.72492068 6.54749904 16.36189833 T 1 0.00010400 0.00603300 0.00146800 0.00010400 0.00603300 0.00146800 0.00000000 +Al 9.64422818 0.00757009 16.43150035 T 1 0.00607300 0.00492900 0.00446300 0.00607300 0.00492900 0.00446300 0.00000000 +Ga 7.73355421 4.43982148 18.42416134 T 1 0.00088900 -0.01078500 -0.00213200 0.00088900 -0.01078500 -0.00213200 0.00000000 +Ga 7.73579948 8.63882124 18.40637122 T 1 -0.00252200 0.00424000 0.00455100 -0.00252200 0.00424000 0.00455100 0.00000000 +Ga 9.65356041 4.31358420 16.48420649 T 1 0.01077800 -0.00548800 -0.00233800 0.01077800 -0.00548800 -0.00233800 0.00000000 +N 1.90839203 6.68966625 23.61695019 T 2 0.00588200 -0.00690100 0.02736800 0.00588200 -0.00690100 0.02736800 0.00000000 +H 1.04876220 7.14207457 23.97272507 T 2 0.00541400 -0.00369900 -0.01929300 0.00541400 -0.00369900 -0.01929300 0.00000000 +H 2.67819712 7.26610430 23.99905031 T 2 -0.00931600 -0.01039500 -0.01038500 -0.00931600 -0.01039500 -0.01038500 0.00000000 +O 1.98505634 5.46288697 24.42282569 T 2 -0.02087600 0.01919500 -0.00501200 -0.02087600 0.01919500 -0.00501200 0.00000000 +H 2.07236789 4.77928333 23.73223767 T 2 -0.00464000 0.00431000 -0.00636800 -0.00464000 0.00431000 -0.00636800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz new file mode 100644 index 000000000..746486c00 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz @@ -0,0 +1,800 @@ +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-430.77156925 energy=-430.77156925 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-430.7567088 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 -0.04624300 0.17976200 1.00129800 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 -0.04731200 -0.01153300 0.01063200 0.00000000 +Ni 4.12933860 0.32055590 15.42021228 T 1 0.00987600 0.01066500 -0.00203000 0.00987600 0.01066500 -0.00203000 0.00000000 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00574100 -0.00480500 -0.06915800 0.00000000 +Ni 3.34014840 5.18275153 15.31229757 T 1 -0.01001800 0.02895200 -0.00295400 -0.01001800 0.02895200 -0.00295400 0.00000000 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.03224200 0.17441000 1.00635200 0.00000000 +As 6.66120722 4.02073131 16.93832508 T 1 0.03919900 -0.01272900 -0.00135000 0.03919900 -0.01272900 -0.00135000 0.00000000 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00538900 -0.03285200 -0.60719700 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 -0.59954300 0.00081900 0.19174200 0.00000000 +As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 -0.00156400 -0.08208400 -0.71974400 0.00000000 +As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.52879700 0.03967400 -0.06791500 0.00000000 +As 0.85030854 8.91867305 16.78124983 T 1 0.00153400 0.00809200 0.01234200 0.00153400 0.00809200 0.01234200 0.00000000 +As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 -0.64571500 0.45169900 0.08996200 0.00000000 +As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.20636900 -0.18515900 -0.26564700 0.00000000 +As 4.72796175 7.18938556 15.80394459 T 1 -0.00352100 -0.01487800 0.01525100 -0.00352100 -0.01487800 0.01525100 0.00000000 +As 2.75019005 2.37754909 15.86952807 T 1 0.03181600 0.01399200 -0.01233800 0.03181600 0.01399200 -0.01233800 0.00000000 +As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.64158200 0.45419200 0.08210400 0.00000000 +As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 -0.29814400 -0.12037900 -0.18189600 0.00000000 +Rh 7.22015244 1.62128537 16.87192462 T 1 0.01703700 0.00544100 0.02729100 0.01703700 0.00544100 0.02729100 0.00000000 +Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 -0.20731000 -0.09913100 0.11195600 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.02485700 0.13626700 -0.65239400 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.21762200 0.35200500 -0.03224400 0.00000000 +Rh 0.35068222 6.50812612 16.71699561 T 1 0.02486600 0.00317900 0.02569200 0.02486600 0.00317900 0.02569200 0.00000000 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.26071900 -0.08948300 0.18511000 0.00000000 +Rh 1.49854054 3.99069774 17.15685433 T 1 0.00779000 -0.01163300 0.00360400 0.00779000 -0.01163300 0.00360400 0.00000000 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00969800 -0.27476300 -0.16790300 0.00000000 +Rh 1.38932565 0.49259612 15.13294111 T 1 -0.01253400 -0.01520900 0.01622900 -0.01253400 -0.01520900 0.01622900 0.00000000 +Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 -0.01518600 -0.24263800 -0.21718000 0.00000000 +Rh 6.13060662 5.41728671 14.93434215 T 1 -0.01247100 0.00649000 0.03939500 -0.01247100 0.00649000 0.03939500 0.00000000 +Rh 5.90029644 9.02856674 16.78014850 T 1 0.02965700 -0.02463500 -0.01200300 0.02965700 -0.02463500 -0.01200300 0.00000000 +Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.13096700 0.14771600 1.02740800 0.00000000 +Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 -0.52081300 -0.32003400 -0.85440400 0.00000000 +Rh 2.49377775 7.77840508 15.19824383 T 1 0.02322800 -0.01214900 0.00033600 0.02322800 -0.01214900 0.00033600 0.00000000 +Rh 5.04144554 2.86070001 15.35116769 T 1 -0.00730300 -0.02982600 -0.01018700 -0.00730300 -0.02982600 -0.01018700 0.00000000 +Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 -0.12619700 0.12153000 1.02302700 0.00000000 +Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.55987400 -0.30772300 -0.83840500 0.00000000 +Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 -0.01623400 0.16637900 1.00948300 0.00000000 +Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 -0.03099600 0.00898000 -0.01034500 0.00000000 +Ni 11.69642849 0.30318136 15.46135557 T 1 0.01248300 -0.00521700 -0.00415200 0.01248300 -0.00521700 -0.00415200 0.00000000 +Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.05133700 -0.04244900 -0.07998600 0.00000000 +Ni 10.91767897 5.22610935 15.27982712 T 1 -0.01442700 0.00990600 -0.00633600 -0.01442700 0.00990600 -0.00633600 0.00000000 +Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.03164900 0.19093000 0.99727800 0.00000000 +As 14.12497271 3.99298228 16.91609231 T 1 0.00368900 -0.02633700 -0.00710600 0.00368900 -0.02633700 -0.00710600 0.00000000 +As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.01530900 -0.03747800 -0.63182300 0.00000000 +As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 -0.62044300 -0.00992800 -0.05648800 0.00000000 +As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 -0.01096400 -0.03441400 -0.55894000 0.00000000 +As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.52744100 0.00812800 0.27310700 0.00000000 +As 8.36162842 8.94216245 16.78659930 T 1 -0.00922900 0.01554800 -0.01313800 -0.00922900 0.01554800 -0.01313800 0.00000000 +As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 -0.66318700 0.43814900 0.08319100 0.00000000 +As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.20824500 -0.13143400 -0.32885000 0.00000000 +As 12.24639896 7.21108583 15.77797624 T 1 -0.01615700 -0.02068800 0.00281000 -0.01615700 -0.02068800 0.00281000 0.00000000 +As 10.31753774 2.26920784 16.03581471 T 1 -0.01014000 -0.00354900 0.00098000 -0.01014000 -0.00354900 0.00098000 0.00000000 +As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.64267600 0.44591300 0.08006200 0.00000000 +As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 -0.23211500 -0.17108000 -0.19500200 0.00000000 +Rh 14.67084573 1.59126127 16.87842650 T 1 -0.01881200 0.00853300 0.00981200 -0.01881200 0.00853300 0.00981200 0.00000000 +Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 -0.21744100 -0.11349300 0.12401200 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 -0.02325400 0.04308700 -0.41535500 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 -0.05408300 0.12538500 -0.61663500 0.00000000 +Rh 7.81795325 6.53830142 16.72723755 T 1 0.00782700 -0.00557100 0.00180600 0.00782700 -0.00557100 0.00180600 0.00000000 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.22333900 -0.09875800 0.14848100 0.00000000 +Rh 9.12024499 4.12367074 16.95755094 T 1 -0.01055000 -0.04108600 -0.00430900 -0.01055000 -0.04108600 -0.00430900 0.00000000 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.01909200 -0.24028900 -0.22424000 0.00000000 +Rh 8.94575540 0.50569182 15.10134567 T 1 -0.00252000 -0.01663400 0.01670000 -0.00252000 -0.01663400 0.01670000 0.00000000 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 -0.09481000 -0.25043100 -0.21068300 0.00000000 +Rh 13.66919962 5.41653262 14.94545189 T 1 -0.00464800 -0.01547300 0.02109200 -0.00464800 -0.01547300 0.02109200 0.00000000 +Rh 13.48913496 8.95674239 16.83862675 T 1 0.00951400 -0.03490800 0.00583600 0.00951400 -0.03490800 0.00583600 0.00000000 +Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.13961000 0.12246500 1.02225400 0.00000000 +Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 -0.56082500 -0.32399900 -0.83893800 0.00000000 +Rh 9.99755384 7.77802370 15.20347713 T 1 0.00368400 -0.01656800 0.01619300 0.00368400 -0.01656800 0.01619300 0.00000000 +Rh 12.52762453 2.85538020 15.33823339 T 1 0.01965300 -0.00376400 0.00779900 0.01965300 -0.00376400 0.00779900 0.00000000 +Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 -0.14263100 0.14568900 1.02384300 0.00000000 +Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.55978100 -0.29257200 -0.79455700 0.00000000 +C 2.32825545 5.01996908 18.91082105 T 2 -0.00738700 -0.01724100 -0.01233100 -0.00738700 -0.01724100 -0.01233100 0.00000000 +C 2.02073067 3.68175233 19.24108961 T 2 0.00510400 0.02271200 -0.02381600 0.00510400 0.02271200 -0.02381600 0.00000000 +H 3.35603258 5.31914308 18.68568260 T 2 0.01297900 0.00590100 0.01422900 0.01297900 0.00590100 0.01422900 0.00000000 +H 1.66934558 5.83525981 19.23469811 T 2 0.01539600 -0.01155500 0.00044800 0.01539600 -0.01155500 0.00044800 0.00000000 +H 2.81385710 2.93006850 19.30188029 T 2 0.03465700 -0.03051400 -0.00693400 0.03465700 -0.03051400 -0.00693400 0.00000000 +H 1.11544117 3.44465049 19.80810786 T 2 -0.03759900 -0.00551900 0.02576700 -0.03759900 -0.00551900 0.02576700 0.00000000 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-430.60878052 energy=-430.60878052 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.13755590 0.31063515 15.42197364 T 1 -0.01234800 0.00342500 -0.00260300 -0.01234800 0.00342500 -0.00260300 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.30134444 5.14880643 15.35391105 T 1 -0.00301000 -0.01179500 -0.00473400 -0.00301000 -0.01179500 -0.00473400 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.68200118 4.00692212 16.92690201 T 1 -0.00343700 -0.00010600 0.00301200 -0.00343700 -0.00010600 0.00301200 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 0.87790181 8.87619972 16.77778043 T 1 -0.00969300 -0.00165000 0.00343300 -0.00969300 -0.00165000 0.00343300 +As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.72092750 7.15059356 15.85399119 T 1 0.00810100 0.01330200 0.00506900 0.00810100 0.01330200 0.00506900 +As 2.72667878 2.45517995 15.93704109 T 1 -0.03361400 -0.00382800 0.00546100 -0.03361400 -0.00382800 0.00546100 +As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.22307306 1.60711711 16.87639775 T 1 0.00071100 -0.00144500 -0.00925300 0.00071100 -0.00144500 -0.00925300 +Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.41861777 6.45718945 16.74549365 T 1 -0.00052600 -0.00293200 0.00045300 -0.00052600 -0.00293200 0.00045300 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.44662336 3.89669241 17.41705201 T 1 0.00526500 -0.00036100 -0.03158300 0.00526500 -0.00036100 -0.03158300 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.41852026 0.50913717 15.17690016 T 1 -0.00304600 0.01676400 -0.00894700 -0.00304600 0.01676400 -0.00894700 +Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.11445682 5.41065002 14.93984242 T 1 -0.00471100 -0.00916400 -0.00436800 -0.00471100 -0.00916400 -0.00436800 +Rh 5.89129417 9.01424055 16.77690685 T 1 -0.00515700 -0.00852100 -0.00216800 -0.00515700 -0.00852100 -0.00216800 +Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.51433053 7.76170274 15.18789214 T 1 -0.00413100 -0.00376400 0.01286300 -0.00413100 -0.00376400 0.01286300 +Rh 5.02033085 2.84249075 15.35222625 T 1 0.02247800 0.01660200 -0.00262800 0.02247800 0.01660200 -0.00262800 +Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.72388460 0.27742833 15.48503638 T 1 -0.01458600 -0.00739900 0.00394600 -0.01458600 -0.00739900 0.00394600 +Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.92008037 5.21408730 15.27708179 T 1 -0.00557400 0.00253800 0.00124900 -0.00557400 0.00253800 0.00124900 +Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 14.13393233 3.96473292 16.92561747 T 1 -0.00832900 0.00800700 -0.00228800 -0.00832900 0.00800700 -0.00228800 +As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.34966461 8.92669937 16.78420687 T 1 -0.00193400 -0.00446600 -0.00480200 -0.00193400 -0.00446600 -0.00480200 +As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.24740005 7.20623711 15.77269123 T 1 0.00538900 -0.00129300 -0.02616500 0.00538900 -0.00129300 -0.02616500 +As 10.33569585 2.24608768 16.03172135 T 1 -0.00691100 -0.00824500 0.00402700 -0.00691100 -0.00824500 0.00402700 +As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.63211424 1.54934397 16.89333514 T 1 0.00121400 -0.00939500 0.01107600 0.00121400 -0.00939500 0.01107600 +Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.82465753 6.51465439 16.72234095 T 1 0.00040300 0.00931800 0.00989200 0.00040300 0.00931800 0.00989200 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.13997976 4.09075651 16.95752058 T 1 -0.00142400 0.01077000 0.00754600 -0.00142400 0.01077000 0.00754600 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.95129943 0.49580287 15.10682662 T 1 -0.00320600 -0.00198100 -0.00789300 -0.00320600 -0.00198100 -0.00789300 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 13.67912367 5.40802185 14.97021255 T 1 0.00829700 0.00598000 0.00194600 0.00829700 0.00598000 0.00194600 +Rh 13.52583948 8.89374769 16.88222465 T 1 0.00493300 0.01297200 0.00703000 0.00493300 0.01297200 0.00703000 +Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.00297050 7.76676515 15.20141512 T 1 -0.01262500 0.01000700 0.00479800 -0.01262500 0.01000700 0.00479800 +Rh 12.54052366 2.84487115 15.33428177 T 1 -0.00089900 0.00333600 0.01845600 -0.00089900 0.00333600 0.01845600 +Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.18390658 4.89110866 19.32602361 T 2 -0.02748200 -0.02781500 -0.14987800 -0.02748200 -0.02781500 -0.14987800 +C 1.84803675 3.55695188 19.60904759 T 2 -0.03872400 -0.03958000 -0.15967300 -0.03872400 -0.03958000 -0.15967300 +H 3.23023200 5.19064102 19.20885553 T 2 0.00133700 -0.02442600 -0.14787700 0.00133700 -0.02442600 -0.14787700 +H 1.50725420 5.69957001 19.62777442 T 2 -0.03447100 -0.00443700 -0.13388500 -0.03447100 -0.00443700 -0.13388500 +H 2.63570769 2.80380284 19.72484414 T 2 -0.01528100 -0.04763900 -0.14645700 -0.01528100 -0.04763900 -0.14645700 +H 0.91175228 3.32547071 20.12980911 T 2 -0.05081300 -0.03373100 -0.13981900 -0.05081300 -0.03373100 -0.13981900 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-430.14645532 energy=-430.14645532 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.13484744 0.31227268 15.42225286 T 1 0.00723500 0.00338500 -0.00299700 0.00723500 0.00338500 -0.00299700 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.30893306 5.15650450 15.34910020 T 1 -0.01243300 -0.01002100 0.00557100 -0.01243300 -0.01002100 0.00557100 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.68870568 4.00723643 16.92518938 T 1 -0.00310300 0.00023200 0.00440800 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7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.35249763 8.92858782 16.78558490 T 1 -0.00386800 -0.00444800 -0.00070900 -0.00386800 -0.00444800 -0.00070900 +As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.24910739 7.20096619 15.78317117 T 1 -0.00409000 -0.00520300 -0.00761900 -0.00409000 -0.00520300 -0.00761900 +As 10.34244826 2.24279680 16.03254601 T 1 0.00890400 0.00305100 -0.00747600 0.00890400 0.00305100 -0.00747600 +As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.63547863 1.54297308 16.90180909 T 1 -0.00165000 -0.01723900 0.00821000 -0.00165000 -0.01723900 0.00821000 +Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.82404638 6.51828259 16.72233765 T 1 0.00035200 0.00221700 0.00098300 0.00035200 0.00221700 0.00098300 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.14654799 4.09211785 16.95266979 T 1 0.00253400 0.00904400 0.00103800 0.00253400 0.00904400 0.00103800 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.95105683 0.49613102 15.10549842 T 1 0.00072500 0.00452600 -0.00453100 0.00072500 0.00452600 -0.00453100 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 13.68439221 5.40962837 14.97377693 T 1 0.00190500 -0.01282900 0.00769700 0.00190500 -0.01282900 0.00769700 +Rh 13.52814670 8.89516083 16.87980793 T 1 -0.00713900 0.00441000 -0.00120300 -0.00713900 0.00441000 -0.00120300 +Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.00662764 7.76887596 15.20383817 T 1 -0.00605500 0.00046500 -0.00547600 -0.00605500 0.00046500 -0.00547600 +Rh 12.55149374 2.85141646 15.34514627 T 1 -0.00410600 -0.00173000 0.00743600 -0.00410600 -0.00173000 0.00743600 +Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.24995654 4.94385851 19.70846153 T 2 -0.04967400 -0.05423400 -0.24584200 -0.04967400 -0.05423400 -0.24584200 +C 1.93228500 3.63548571 19.98705127 T 2 -0.05898600 -0.04220300 -0.28166400 -0.05898600 -0.04220300 -0.28166400 +H 3.28493714 5.24895690 19.52253196 T 2 -0.04022900 -0.02985700 -0.17659100 -0.04022900 -0.02985700 -0.17659100 +H 1.54314091 5.75039565 19.93609773 T 2 -0.01983900 -0.03801800 -0.19714800 -0.01983900 -0.03801800 -0.19714800 +H 2.71001359 2.86533650 20.03732234 T 2 -0.04696000 -0.02801700 -0.18390300 -0.04696000 -0.02801700 -0.18390300 +H 0.96951495 3.37813715 20.44401252 T 2 -0.02729400 -0.03699800 -0.21157100 -0.02729400 -0.03699800 -0.21157100 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.8635297 energy=-429.8635297 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.13830926 0.31288157 15.42422017 T 1 0.00270800 0.00076100 -0.00190700 0.00270800 0.00076100 -0.00190700 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.32437292 5.17255887 15.34088991 T 1 -0.00339900 0.00079200 0.00240200 -0.00339900 0.00079200 0.00240200 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.69206081 4.01110601 16.93122796 T 1 -0.00376800 -0.00232000 -0.00270500 -0.00376800 -0.00232000 -0.00270500 +As 6.46150398 7.28784513 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0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.22305224 1.60202709 16.87739598 T 1 0.00139900 0.00334400 0.00032100 0.00139900 0.00334400 0.00032100 +Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.40980897 6.47445109 16.73539878 T 1 0.00364800 -0.00150700 -0.00277900 0.00364800 -0.00150700 -0.00277900 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.47401891 3.93028466 17.20542099 T 1 -0.01450200 0.00447600 0.03280000 -0.01450200 0.00447600 0.03280000 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.36807534 8.93658924 16.78073429 T 1 0.00867800 -0.00468600 -0.00242000 0.00867800 -0.00468600 -0.00242000 +As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.25962358 7.20913908 15.79445728 T 1 0.00385700 0.00297100 -0.00290600 0.00385700 0.00297100 -0.00290600 +As 10.35172347 2.24272496 16.03101335 T 1 -0.00425400 0.00297200 0.00213800 -0.00425400 0.00297200 0.00213800 +As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.67908981 1.57399593 16.88996791 T 1 -0.00145200 -0.00425700 -0.00700800 -0.00145200 -0.00425700 -0.00700800 +Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.84302321 6.52396738 16.72245161 T 1 -0.00241200 -0.00314500 -0.00115000 -0.00241200 -0.00314500 -0.00115000 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.15326276 4.08772632 16.95470103 T 1 -0.00297700 -0.00230000 -0.00508200 -0.00297700 -0.00230000 -0.00508200 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.95117595 0.50202828 15.10065660 T 1 -0.00061700 0.00007000 -0.00205500 -0.00061700 0.00007000 -0.00205500 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 13.67665066 5.41137658 14.97126447 T 1 -0.00138600 0.01173100 -0.00071300 -0.00138600 0.01173100 -0.00071300 +Rh 13.52817243 8.92760650 16.86979102 T 1 -0.00277700 -0.00007400 -0.00440200 -0.00277700 -0.00007400 -0.00440200 +Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.01587387 7.77330367 15.20389702 T 1 -0.00203100 -0.00355500 -0.00301000 -0.00203100 -0.00355500 -0.00301000 +Rh 12.56038674 2.85469541 15.35216796 T 1 -0.00614300 -0.00646900 0.00128400 -0.00614300 -0.00646900 0.00128400 +Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.37763090 5.03289802 20.71366939 T 2 -0.00062200 -0.01971100 -0.00555600 -0.00062200 -0.01971100 -0.00555600 +C 2.08385806 3.76022095 21.02131809 T 2 0.00893200 0.01072000 -0.00220900 0.00893200 0.01072000 -0.00220900 +H 3.36814447 5.32390183 20.34765359 T 2 0.00253200 -0.00254400 -0.00601000 0.00253200 -0.00254400 -0.00601000 +H 1.64305156 5.83702893 20.83062475 T 2 0.00177600 -0.00362200 -0.01304300 0.00177600 -0.00362200 -0.01304300 +H 2.82152004 2.95701420 20.91915152 T 2 -0.00027500 -0.00331000 -0.01235900 -0.00027500 -0.00331000 -0.01235900 +H 1.09722329 3.47350683 21.40152378 T 2 0.00123300 -0.00628500 -0.01940700 0.00123300 -0.00628500 -0.01940700 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.72191857 energy=-429.72191857 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.15050354 0.30635751 15.43204697 T 1 0.00022600 0.00484000 -0.00371800 0.00022600 0.00484000 -0.00371800 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.35220908 5.20464041 15.31639194 T 1 -0.00176300 -0.00236600 -0.00222900 -0.00176300 -0.00236600 -0.00222900 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.70014869 4.01778926 16.93608999 T 1 0.00549300 -0.00125300 -0.00153400 0.00549300 -0.00125300 -0.00153400 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 0.88524132 8.91564083 16.79469825 T 1 0.00282600 0.00517200 -0.00324400 0.00282600 0.00517200 -0.00324400 +As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.72076820 7.15881398 15.87075198 T 1 -0.00676600 0.00672800 -0.00139800 -0.00676600 0.00672800 -0.00139800 +As 2.80130179 2.31478016 15.91932504 T 1 0.00675800 0.00496000 -0.00196000 0.00675800 0.00496000 -0.00196000 +As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.22723004 1.60528027 16.87870673 T 1 -0.00139100 -0.00077200 0.00236600 -0.00139100 -0.00077200 0.00236600 +Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.37855810 6.50446549 16.72607993 T 1 -0.00159600 -0.00206800 0.00168800 -0.00159600 -0.00206800 0.00168800 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.53853231 4.01324941 17.03966527 T 1 -0.00544100 0.00200300 -0.00082100 -0.00544100 0.00200300 -0.00082100 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.39820143 0.49309353 15.12975308 T 1 -0.00417100 -0.01453200 0.00127700 -0.00417100 -0.01453200 0.00127700 +Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.12482344 5.42034828 14.94215702 T 1 0.00555300 0.00574200 0.00541100 0.00555300 0.00574200 0.00541100 +Rh 5.91881421 9.00157115 16.79740476 T 1 -0.00560100 0.00127700 -0.00112500 -0.00560100 0.00127700 -0.00112500 +Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.51040768 7.77585224 15.20071834 T 1 -0.00054500 0.00351100 0.00203300 -0.00054500 0.00351100 0.00203300 +Rh 5.05917332 2.85602527 15.35770513 T 1 -0.01123000 -0.00766800 0.00066500 -0.01123000 -0.00766800 0.00066500 +Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.71740025 0.28882638 15.47034765 T 1 0.00531700 0.00022600 0.00006000 0.00531700 0.00022600 0.00006000 +Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.92328335 5.22550570 15.27710905 T 1 -0.00170200 0.00112300 -0.00182200 -0.00170200 0.00112300 -0.00182200 +Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 14.18420766 3.99505255 16.94088032 T 1 0.00886400 -0.00384900 0.01328500 0.00886400 -0.00384900 0.01328500 +As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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1.58121086 16.88645527 T 1 -0.00166000 -0.00095800 -0.00442900 -0.00166000 -0.00095800 -0.00442900 +Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.84829273 6.52316524 16.72225974 T 1 -0.00521200 0.00310700 -0.00158800 -0.00521200 0.00310700 -0.00158800 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.15378812 4.08642772 16.95443999 T 1 0.00066100 -0.00934800 -0.00270500 0.00066100 -0.00934800 -0.00270500 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.95083382 0.50399045 15.09990353 T 1 -0.00260500 -0.00825400 -0.00522200 -0.00260500 -0.00825400 -0.00522200 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 13.67463217 5.41396848 14.97017205 T 1 0.00034700 -0.00077000 -0.00528700 0.00034700 -0.00077000 -0.00528700 +Rh 13.52611482 8.94130985 16.86121434 T 1 -0.00869500 -0.00339000 -0.00437600 -0.00869500 -0.00339000 -0.00437600 +Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.01906259 7.77559004 15.20446272 T 1 0.00067200 -0.00087500 -0.00453100 0.00067200 -0.00087500 -0.00453100 +Rh 12.56564476 2.85630273 15.35472282 T 1 -0.00454600 -0.00620800 0.00120700 -0.00454600 -0.00620800 0.00120700 +Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.37606091 5.04434750 21.04185283 T 2 -0.00088100 -0.01242400 -0.00300000 -0.00088100 -0.01242400 -0.00300000 +C 2.08563479 3.77375922 21.35560651 T 2 0.00533100 0.00620500 -0.00141500 0.00533100 0.00620500 -0.00141500 +H 3.36028722 5.33279476 20.65750691 T 2 0.00875900 -0.00111100 -0.00466900 0.00875900 -0.00111100 -0.00466900 +H 1.64327659 5.84934843 21.16327168 T 2 -0.00195400 -0.00024300 -0.00599100 -0.00195400 -0.00024300 -0.00599100 +H 2.81954901 2.96913990 21.24053662 T 2 0.00611300 -0.00913400 -0.00603600 0.00611300 -0.00913400 -0.00603600 +H 1.10319050 3.48776955 21.74640484 T 2 -0.00395400 -0.00765800 -0.00717700 -0.00395400 -0.00765800 -0.00717700 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.71231838 energy=-429.71231838 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.15173638 0.30533557 15.43261024 T 1 -0.00287500 0.00568700 -0.00247900 -0.00287500 0.00568700 -0.00247900 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.35453091 5.20816183 15.31311668 T 1 -0.00112800 -0.00048100 -0.00017100 -0.00112800 -0.00048100 -0.00017100 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.70136055 4.01820401 16.93612965 T 1 0.00125400 -0.00047000 -0.00628700 0.00125400 -0.00047000 -0.00628700 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 0.88333475 8.91930064 16.79429722 T 1 0.00132700 -0.00068000 -0.00159700 0.00132700 -0.00068000 -0.00159700 +As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.72001763 7.16163471 15.87129638 T 1 0.00035500 0.00148100 -0.00334000 0.00035500 0.00148100 -0.00334000 +As 2.80469430 2.31135611 15.92222669 T 1 -0.00736600 0.00100500 -0.00260300 -0.00736600 0.00100500 -0.00260300 +As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.22781866 1.60551744 16.87853675 T 1 0.00017100 -0.00025300 0.00166700 0.00017100 -0.00025300 0.00166700 +Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.37517436 6.50763748 16.72597725 T 1 -0.00299600 0.00056100 0.00093500 -0.00299600 0.00056100 0.00093500 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.54512544 4.02101665 17.02882971 T 1 -0.00772000 0.00298100 0.00268300 -0.00772000 0.00298100 0.00268300 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.39850387 0.49331614 15.12739160 T 1 0.00187900 -0.00018100 -0.00184700 0.00187900 -0.00018100 -0.00184700 +Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 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0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.15174645 0.30656579 15.43331573 T 1 0.00140400 0.00279800 -0.00231700 0.00140400 0.00279800 -0.00231700 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 3.35631720 5.20955534 15.31188498 T 1 0.00117900 0.00101200 -0.00117200 0.00117900 0.00101200 -0.00117200 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.70218316 4.01907651 16.93624963 T 1 0.00238900 -0.00229200 -0.00684400 0.00238900 -0.00229200 -0.00684400 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 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4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.37092563 6.50885514 16.72628037 T 1 -0.00428400 0.00099100 -0.00023800 -0.00428400 0.00099100 -0.00023800 +Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.55046588 4.02678890 17.02042512 T 1 -0.00673300 0.00965100 0.00243200 -0.00673300 0.00965100 0.00243200 +Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.39961863 0.49488504 15.12636540 T 1 0.00107100 -0.00063900 -0.00026400 0.00107100 -0.00063900 -0.00026400 +Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.12462648 5.42243254 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0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 11.71624060 0.29225120 15.46705375 T 1 -0.00093700 0.00299900 -0.00043700 -0.00093700 0.00299900 -0.00043700 +Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.92479727 5.22687359 15.27774221 T 1 -0.00104800 -0.00138500 -0.00136700 -0.00104800 -0.00138500 -0.00136700 +Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 14.19181027 4.00115653 16.94669882 T 1 0.00711100 0.00179300 0.00066100 0.00711100 0.00179300 0.00066100 +As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.61406517 5.64855671 14.57921505 F 0 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.85064601 6.52307728 16.72140654 T 1 -0.00590700 -0.00219400 -0.00214200 -0.00590700 -0.00219400 -0.00214200 +Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.15608701 4.08515414 16.95352095 T 1 -0.00347100 0.00053400 0.00293500 -0.00347100 0.00053400 0.00293500 +Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.95079536 0.50376705 15.09919719 T 1 -0.00070700 0.00052700 0.00117900 -0.00070700 0.00052700 0.00117900 +Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 13.67522749 5.41393193 14.96845466 T 1 -0.00392200 0.00420200 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0.00092800 0.00094500 -0.00649900 0.00092800 +H 3.35015307 5.35124912 21.31514140 T 2 0.01089800 -0.00105600 -0.00462300 0.01089800 -0.00105600 -0.00462300 +H 1.63917374 5.87056450 21.83670579 T 2 -0.00578000 0.00290700 -0.00169100 -0.00578000 0.00290700 -0.00169100 +H 2.81465054 2.99080845 21.91176576 T 2 0.00892000 -0.01100700 -0.00301300 0.00892000 -0.01100700 -0.00301300 +H 1.10414177 3.51145587 22.43328965 T 2 -0.00686500 -0.00644100 -0.00033800 -0.00686500 -0.00644100 -0.00033800 +78 +Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-429.69746265 energy=-429.69746265 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-429.68430308 pbc="T T T" +Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 -0.03621400 0.17988500 1.00951400 0.00000000 +Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 -0.06081200 -0.02267000 -0.02073200 0.00000000 +Ni 4.13467827 0.32333963 15.41971911 T 1 0.00666000 -0.00879600 0.00823000 0.00666000 -0.00879600 0.00823000 0.00000000 +Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00450100 -0.00258800 -0.04132900 0.00000000 +Ni 3.34678355 5.20020818 15.32026561 T 1 -0.00625700 0.00548300 -0.01109900 -0.00625700 0.00548300 -0.01109900 0.00000000 +Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.03080700 0.17651600 1.01530800 0.00000000 +As 6.67211375 4.01928509 16.94574523 T 1 0.00020200 0.02000400 -0.01262900 0.00020200 0.02000400 -0.01262900 0.00000000 +As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.01010200 -0.03707400 -0.57733200 0.00000000 +As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 -0.57992600 -0.00351200 0.20696100 0.00000000 +As 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5.16594865 10.02891707 17.05076794 T 1 0.00479300 0.00401000 0.01128200 0.00479300 0.00401000 0.01128200 +S 1.66742843 12.58949192 16.86036331 T 1 -0.00280600 -0.00914100 0.00425400 -0.00280600 -0.00914100 0.00425400 +S 6.79015829 5.49031178 19.87217273 T 1 -0.01623800 0.00607400 0.00458200 -0.01623800 0.00607400 0.00458200 +H 0.23109836 4.80612860 27.51781899 T 2 -0.02867300 -0.00131700 0.00346600 -0.02867300 -0.00131700 0.00346600 +H 1.51474330 4.81751332 26.68408038 T 2 0.02017900 0.00574800 -0.02513000 0.02017900 0.00574800 -0.02513000 +O 0.95167582 4.22532790 27.21416580 T 2 -0.00514800 0.00308100 -0.00709300 -0.00514800 0.00308100 -0.00709300 +87 +Lattice="10.149133682250977 0.0 -5.859604835510254 -5.074566841125488 13.320892333984375 -2.929802417755127 0.0 0.0 41.017234802246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-376.18872656 energy=-376.18872656 pbc="T T T" +Ni -0.84576112 2.22014880 15.41634178 F 0 0.00000000 0.00000000 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-0.00328900 0.00293000 -0.00067000 +Bi 5.11215619 7.23023103 16.95493134 T 1 -0.00483700 -0.00544100 -0.00807700 -0.00483700 -0.00544100 -0.00807700 +Bi 1.69152224 8.88059521 16.88124275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.71030238 2.72978008 19.77496779 T 1 0.01257400 -0.01332700 0.02391000 0.01257400 -0.01332700 0.02391000 +Bi 3.38304448 4.44029760 19.81104469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.38098222 8.07559448 19.82532137 T 1 -0.00900900 0.01969600 -0.00920100 -0.00900900 0.01969600 -0.00920100 +S 8.45761108 0.80501676 16.88124275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.07456684 3.63528085 16.88124275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.16582618 10.02767210 17.05070973 T 1 0.00334500 0.00237400 0.00856000 0.00334500 0.00237400 0.00856000 +S 1.66766989 12.58933124 16.86076193 T 1 -0.00391900 -0.00924500 0.00412500 -0.00391900 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-0.00745200 0.00000000 +H 1.98077460 5.14737379 27.48415581 T 2 -0.01220100 -0.00985600 -0.00192300 -0.01220100 -0.00985600 -0.00192300 0.00000000 +O 1.41433444 4.56324219 28.02008746 T 2 0.01083900 0.00050600 -0.00955200 0.01083900 0.00050600 -0.00955200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_182_8153_14_011-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_182_8153_14_011-5.xyz new file mode 100644 index 000000000..40fbc60e8 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_182_8153_14_011-5.xyz @@ -0,0 +1,870 @@ +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-328.79134318 energy=-328.79134318 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-328.7790713 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.04292000 -0.17663400 0.23485400 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 -0.07095800 -0.15459800 -0.42517700 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 -0.03199300 0.14939700 0.06569800 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 -0.07648200 0.11169000 0.67714400 0.00000000 +Na -3.28017887 10.30198362 19.79816818 T 1 -0.00118200 0.00225600 -0.00314200 -0.00118200 0.00225600 -0.00314200 0.00000000 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 -0.04676700 0.10222400 -0.09821100 0.00000000 +Na -0.18096896 4.09992773 22.40464492 T 1 -0.00043900 -0.00768100 0.00596700 -0.00043900 -0.00768100 0.00596700 0.00000000 +Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 -0.03489200 -0.00785700 0.11657800 0.00000000 +Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 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0.00000000 +Cl 8.06568948 2.22193970 23.04408362 T 1 0.00494400 -0.00251400 -0.00508700 0.00494400 -0.00251400 -0.00508700 0.00000000 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 -0.04285000 -0.14982100 0.02113700 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 -0.20675500 0.39602200 0.02580400 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.09333000 -0.04033600 -0.22694200 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 -0.06644100 0.01013500 0.07669000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 -0.19130700 -0.59662200 -0.26378700 0.00000000 +Cl 8.23087999 4.59816966 20.11553921 T 1 0.00066700 -0.00095600 -0.01037900 0.00066700 -0.00095600 -0.01037900 0.00000000 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.13321800 0.32583200 -0.13323700 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.05064700 -0.13878700 0.12307500 0.00000000 +Cl 11.83616521 0.82269685 23.73229171 T 1 -0.00950800 -0.00201200 0.00125400 -0.00950800 -0.00201200 0.00125400 0.00000000 +Cl 5.56545921 7.32555663 20.88382359 T 1 -0.01127400 0.00246300 0.00833100 -0.01127400 0.00246300 0.00833100 0.00000000 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 -0.13758400 0.01877900 -0.12994700 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 -0.04208900 -0.30878000 0.17579100 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 -0.02622300 -0.01135200 -0.02120300 0.00000000 +N 8.48309760 6.39273234 23.20668238 T 2 -0.01107700 -0.02001000 0.02586700 -0.01107700 -0.02001000 0.02586700 0.00000000 +H 9.30310751 5.80193945 23.43981307 T 2 0.00026600 -0.01116600 0.00257800 0.00026600 -0.01116600 0.00257800 0.00000000 +H 8.47032672 7.13122267 23.93235135 T 2 -0.00557200 0.00005900 -0.00181400 -0.00557200 0.00005900 -0.00181400 0.00000000 +O 8.97519363 7.10812070 22.01422409 T 2 0.01612700 0.01548900 -0.03207300 0.01612700 0.01548900 -0.03207300 0.00000000 +H 8.14689172 7.39993226 21.56858131 T 2 0.00665700 0.00430100 -0.00202400 0.00665700 0.00430100 -0.00202400 0.00000000 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.67456076 energy=-328.67456076 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 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0.00000000 +Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.55913206 10.34455132 19.74831467 T 1 0.00137900 0.00441800 -0.00091800 0.00137900 0.00441800 -0.00091800 +Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.69598375 4.36315716 22.63245636 T 1 0.00025900 -0.00076100 -0.01091100 0.00025900 -0.00076100 -0.01091100 +Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 3.46261691 5.90517291 20.36307839 T 1 0.01690100 0.00900100 -0.00025500 0.01690100 0.00900100 -0.00025500 +Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.91040273 0.00814585 22.65737546 T 1 0.00668700 0.00804700 -0.00775600 0.00668700 0.00804700 -0.00775600 +Cl 10.84153274 4.42886641 22.17703724 T 1 0.01454300 -0.00505400 0.01335600 0.01454300 -0.00505400 0.01335600 +Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.04647534 10.78725213 20.71907675 T 1 -0.00040000 0.00228600 0.00354700 -0.00040000 0.00228600 0.00354700 +Cl 2.49279169 7.66994734 18.90596547 T 1 -0.00073400 0.00858400 -0.00136100 -0.00073400 0.00858400 -0.00136100 +Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 8.12466318 2.15144973 23.05972334 T 1 -0.00379300 -0.00300500 -0.00330500 -0.00379300 -0.00300500 -0.00330500 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 8.03909483 4.81505264 20.15412433 T 1 -0.01173000 -0.02271200 -0.00449100 -0.01173000 -0.02271200 -0.00449100 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.88193442 0.79113845 23.72189238 T 1 0.00284700 0.00095200 -0.00788100 0.00284700 0.00095200 -0.00788100 +Cl 5.10854489 7.51099502 21.11480199 T 1 0.00285600 -0.00960400 -0.00563600 0.00285600 -0.00960400 -0.00563600 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.12967272 6.20817034 23.58043277 T 2 0.00929700 0.00616900 -0.01546300 0.00929700 0.00616900 -0.01546300 +H 9.01010664 5.69516635 23.76092907 T 2 0.00777100 -0.00429300 -0.02361800 0.00777100 -0.00429300 -0.02361800 +H 7.99280480 6.78844342 24.42751128 T 2 0.01329300 0.01057700 -0.01735500 0.01329300 0.01057700 -0.01735500 +O 8.56063404 7.17162298 22.55401064 T 2 0.04408100 -0.01703900 -0.02664900 0.04408100 -0.01703900 -0.02664900 +H 7.71384051 7.43896569 22.13571359 T 2 0.00116900 0.00133600 -0.04151800 0.00116900 0.00133600 -0.04151800 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.6166229 energy=-328.6166229 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.17118000 10.15130333 19.98288416 T 1 -0.00100800 -0.00227900 -0.00545000 -0.00100800 -0.00227900 -0.00545000 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.49434267 3.50258361 22.29562695 T 1 -0.02007400 0.00860100 -0.00421900 -0.02007400 0.00860100 -0.00421900 +Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -3.49828444 5.97784470 20.36379186 T 1 0.00075000 -0.01162500 -0.01444400 0.00075000 -0.01162500 -0.01444400 +Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -6.69287077 11.76720209 18.89457534 T 1 -0.00876900 0.00632500 0.00547900 -0.00876900 0.00632500 0.00547900 +Cl 4.01254689 4.38975598 22.19689421 T 1 -0.00128700 0.00122500 0.00706200 -0.00128700 0.00122500 0.00706200 +Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -5.80785884 10.60913912 20.81574559 T 1 -0.00322100 0.00062000 0.00436800 -0.00322100 0.00062000 0.00436800 +Cl -4.39820020 7.66408926 18.78347931 T 1 0.00081100 -0.00605100 0.00825500 0.00081100 -0.00605100 0.00825500 +Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.37358640 2.00496903 23.23107188 T 1 0.00879000 -0.01312900 -0.00014300 0.00879000 -0.01312900 -0.00014300 +Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.11962039 4.88613149 20.37923217 T 1 -0.00671000 0.00313500 0.00012700 -0.00671000 0.00313500 0.00012700 +Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.89322866 0.72627291 23.79800710 T 1 -0.00069100 0.00191400 -0.00026400 -0.00069100 0.00191400 -0.00026400 +Cl -2.00097356 7.63427047 21.20106749 T 1 0.01142000 0.01142100 0.00364200 0.01142000 0.01142100 0.00364200 +Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.57593456 10.31442354 19.78572678 T 1 0.00047900 -0.00127800 -0.00267800 0.00047900 -0.00127800 -0.00267800 +Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.68767906 4.36866624 22.75687421 T 1 -0.00494300 -0.00584300 -0.00922300 -0.00494300 -0.00584300 -0.00922300 +Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 3.43208900 5.91303276 20.36477552 T 1 0.01252600 0.00365100 -0.00435500 0.01252600 0.00365100 -0.00435500 +Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.91529724 0.00499951 22.65505279 T 1 0.00330900 0.00094900 -0.00090400 0.00330900 0.00094900 -0.00090400 +Cl 10.79939806 4.44094763 22.13584311 T 1 0.00787900 0.00715700 0.00009400 0.00787900 0.00715700 0.00009400 +Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.05113345 10.78327735 20.71710085 T 1 -0.00262500 -0.00126800 -0.00184200 -0.00262500 -0.00126800 -0.00184200 +Cl 2.49084086 7.64518552 18.84314687 T 1 0.00052800 0.00714600 -0.00832300 0.00052800 0.00714600 -0.00832300 +Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 8.13097897 2.15030813 23.04257743 T 1 -0.00165000 -0.00277700 -0.00156500 -0.00165000 -0.00277700 -0.00156500 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.96626518 4.99429778 20.25176317 T 1 0.00985800 -0.00135900 -0.00825900 0.00985800 -0.00135900 -0.00825900 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.87350818 0.80369838 23.70562147 T 1 0.00660800 -0.00188700 -0.01045100 0.00660800 -0.00188700 -0.01045100 +Cl 4.92381631 7.60223284 21.22557626 T 1 -0.00466500 -0.00883700 -0.00190500 -0.00466500 -0.00883700 -0.00190500 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.87260135 6.18373955 24.00954438 T 2 -0.01722000 -0.01556100 0.00868300 -0.01722000 -0.01556100 0.00868300 +H 8.82587669 5.79184388 24.09816529 T 2 -0.00747700 0.00798200 -0.02339200 -0.00747700 0.00798200 -0.02339200 +H 7.64099689 6.50282799 24.96729569 T 2 -0.00616700 0.00953500 -0.01238600 -0.00616700 0.00953500 -0.01238600 +O 8.12367389 7.42073591 23.26515342 T 2 0.03263700 -0.00923700 0.01448000 0.03263700 -0.00923700 0.01448000 +H 7.30098219 7.55178587 22.74995962 T 2 -0.03612600 -0.00568800 -0.02282800 -0.03612600 -0.00568800 -0.02282800 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.58228645 energy=-328.58228645 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.18352287 10.15209758 19.97889581 T 1 -0.00016500 0.00401600 -0.00817400 -0.00016500 0.00401600 -0.00817400 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.51035272 3.49481987 22.32065734 T 1 -0.01318700 -0.00173200 -0.00158500 -0.01318700 -0.00173200 -0.00158500 +Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 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6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.86860377 0.80384018 23.70015991 T 1 0.00926200 -0.00188700 -0.01165500 0.00926200 -0.00188700 -0.01165500 +Cl 4.82338490 7.65256290 21.29086486 T 1 -0.00544300 -0.00947800 0.00023100 -0.00544300 -0.00947800 0.00023100 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.79957880 6.24633578 24.42878417 T 2 -0.02404800 -0.03024000 -0.01371900 -0.02404800 -0.03024000 -0.01371900 +H 8.79437124 5.96703508 24.48029045 T 2 0.00262400 0.00105300 -0.02960700 0.00262400 0.00105300 -0.02960700 +H 7.48944597 6.25200567 25.41570055 T 2 -0.02349800 -0.02314700 0.00467400 -0.02349800 -0.02314700 0.00467400 +O 7.88744644 7.66783950 24.09456033 T 2 -0.00817400 -0.00602300 -0.02416800 -0.00817400 -0.00602300 -0.02416800 +H 7.21069333 7.78781748 23.39865756 T 2 -0.01414200 -0.02038700 -0.01474400 -0.01414200 -0.02038700 -0.01474400 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.4878802 energy=-328.4878802 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.18785256 10.14957258 19.96111969 T 1 0.00058500 0.00820600 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0.00000000 +Cl 1.12265226 4.90930960 20.43628613 T 1 0.00042300 -0.00231900 0.00302100 0.00042300 -0.00231900 0.00302100 +Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.87674772 0.71075207 23.79891750 T 1 0.00517100 0.00240300 0.00238500 0.00517100 0.00240300 0.00238500 +Cl -2.18572040 7.70256636 21.34164447 T 1 0.00649500 -0.00631600 0.00072500 0.00649500 -0.00631600 0.00072500 +Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.58145233 10.27569017 19.81179054 T 1 -0.00156400 -0.00435400 -0.00402500 -0.00156400 -0.00435400 -0.00402500 +Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.83005837 4.65263185 22.97732108 T 1 -0.00494700 0.02098200 0.00279000 -0.00494700 0.02098200 0.00279000 +Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 3.44057564 5.92225306 20.38688711 T 1 0.01103100 0.00442900 0.00250200 0.01103100 0.00442900 0.00250200 +Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.90859967 0.03740491 22.64857124 T 1 -0.00098200 0.00188900 0.00190900 -0.00098200 0.00188900 0.00190900 +Cl 10.79052399 4.42147371 22.10063645 T 1 0.01038700 -0.00161600 0.00335500 0.01038700 -0.00161600 0.00335500 +Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.06318771 10.82973592 20.71209193 T 1 -0.00222500 0.00188100 -0.00380600 -0.00222500 0.00188100 -0.00380600 +Cl 2.49260405 7.61961409 18.80893721 T 1 0.00033400 -0.00387300 -0.00567700 0.00033400 -0.00387300 -0.00567700 +Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 8.06434641 2.22741218 23.01796038 T 1 -0.01264100 0.00928900 0.00046200 -0.01264100 0.00928900 0.00046200 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.91516519 5.17064966 20.37781967 T 1 0.00936700 0.00176900 -0.00888500 0.00936700 0.00176900 -0.00888500 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.86709350 0.80588334 23.69553169 T 1 0.00893800 -0.00341900 -0.00931600 0.00893800 -0.00341900 -0.00931600 +Cl 4.81579537 7.67735618 21.28023256 T 1 -0.01352600 -0.01075800 -0.00097600 -0.01352600 -0.01075800 -0.00097600 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.93699468 6.44803035 24.74082852 T 2 -0.02452200 -0.03015600 -0.04869200 -0.02452200 -0.03015600 -0.04869200 +H 8.91915759 6.13589984 24.83784080 T 2 -0.01519900 -0.02463400 -0.02799300 -0.01519900 -0.02463400 -0.02799300 +H 7.54655570 6.35145951 25.69424331 T 2 -0.01482000 -0.05011500 -0.02047900 -0.01482000 -0.05011500 -0.02047900 +O 8.08259535 7.89986280 24.60537764 T 2 -0.03008000 -0.04680000 -0.03427900 -0.03008000 -0.04680000 -0.03427900 +H 7.55657066 8.11567505 23.81082580 T 2 -0.02462700 -0.03792600 -0.02751300 -0.02462700 -0.03792600 -0.02751300 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.35128828 energy=-328.35128828 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.19297058 10.15491750 19.95225319 T 1 0.00207300 0.00592400 -0.00257700 0.00207300 0.00592400 -0.00257700 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.49939235 3.52242362 22.32461769 T 1 0.00290100 -0.01219600 0.00382100 0.00290100 -0.01219600 0.00382100 +Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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-0.02233200 -0.03006900 +H 9.04414690 6.34083526 25.15166173 T 2 -0.03034600 -0.02756500 -0.02943700 -0.03034600 -0.02756500 -0.02943700 +H 7.66682313 6.66451575 25.96637103 T 2 -0.01194200 -0.05384300 -0.05588200 -0.01194200 -0.05384300 -0.05588200 +O 8.34666843 8.15914849 24.88022091 T 2 -0.01991800 -0.03775400 -0.01158700 -0.01991800 -0.03775400 -0.01158700 +H 7.86299716 8.39430819 24.06547064 T 2 -0.03191700 -0.02396600 -0.04706400 -0.03191700 -0.02396600 -0.04706400 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.25382089 energy=-328.25382089 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 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2.15754173 23.05557354 T 1 -0.00454200 -0.00107200 -0.00518400 -0.00454200 -0.00107200 -0.00518400 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.91903717 5.10985744 20.35610872 T 1 -0.00166200 0.00288800 0.00030400 -0.00166200 0.00288800 0.00030400 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.86158824 0.79723957 23.70182918 T 1 0.00566600 -0.00145000 -0.00558400 0.00566600 -0.00145000 -0.00558400 +Cl 4.80400594 7.66336809 21.23447126 T 1 -0.01289500 -0.01024000 0.00100400 -0.01289500 -0.01024000 0.00100400 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.21888234 6.99020715 25.31302900 T 2 0.00732500 -0.00255200 -0.04530400 0.00732500 -0.00255200 -0.04530400 +H 9.14477030 6.54429396 25.43015901 T 2 -0.00151500 -0.01695900 -0.01734400 -0.00151500 -0.01695900 -0.01734400 +H 7.82813935 7.01750694 26.27069627 T 2 -0.02500800 -0.03267400 -0.01854200 -0.02500800 -0.03267400 -0.01854200 +O 8.57208585 8.39352539 25.06816748 T 2 -0.01364900 -0.01288300 0.00322000 -0.01364900 -0.01288300 0.00322000 +H 8.06475580 8.60447089 24.26135114 T 2 -0.01426500 -0.01265800 -0.02091800 -0.01426500 -0.01265800 -0.02091800 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.2003548 energy=-328.2003548 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.21359044 10.20229327 19.93965579 T 1 0.00235100 -0.00282100 0.00349500 0.00235100 -0.00282100 0.00349500 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 +Sc -6.72281852 11.79303809 18.86880712 T 1 -0.00130200 0.00329800 0.00882700 -0.00130200 0.00329800 0.00882700 +Cl 3.94935839 4.40863468 22.16954144 T 1 0.00341400 -0.00414700 0.00566800 0.00341400 -0.00414700 0.00566800 +Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -5.82441692 10.64129955 20.80102290 T 1 -0.00224000 0.00066700 -0.00176700 -0.00224000 0.00066700 -0.00176700 +Cl -4.39651569 7.64739003 18.76563915 T 1 0.00222700 -0.00203600 0.00342300 0.00222700 -0.00203600 0.00342300 +Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.61840739 10.25119318 19.83985386 T 1 -0.00200000 -0.00051000 0.00019000 -0.00200000 -0.00051000 0.00019000 +Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.56901937 4.11234926 22.63311605 T 1 0.00907700 0.01238500 0.01104100 0.00907700 0.01238500 0.01104100 +Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 3.39310739 5.95034290 20.32717351 T 1 -0.00055500 0.00248100 0.00414800 -0.00055500 0.00248100 0.00414800 +Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.11935696 11.84944265 18.77505339 T 1 -0.00546700 0.00429900 0.01133700 -0.00546700 0.00429900 0.01133700 +Cl 10.78747703 4.42874016 22.11900205 T 1 -0.00060900 -0.00235700 -0.00195100 -0.00060900 -0.00235700 -0.00195100 +Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 1.05769134 10.72937051 20.71622564 T 1 -0.00423800 0.00086600 -0.00717200 -0.00423800 0.00086600 -0.00717200 +Cl 2.48597763 7.63499671 18.74127670 T 1 -0.00624000 0.00262500 -0.00780100 -0.00624000 0.00262500 -0.00780100 +Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 8.17860242 2.10961289 23.07710471 T 1 -0.00651100 0.00699800 -0.00355900 -0.00651100 0.00699800 -0.00355900 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 7.92508955 5.07252784 20.34029620 T 1 -0.00691500 0.00192500 0.00322600 -0.00691500 0.00192500 0.00322600 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.85259613 0.79258351 23.70744241 T 1 0.00369500 -0.00129400 -0.00378900 0.00369500 -0.00129400 -0.00378900 +Cl 4.79162732 7.66117802 21.22689967 T 1 -0.00353500 -0.00473600 0.00319000 -0.00353500 -0.00473600 0.00319000 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.31520080 7.23694772 25.58500943 T 2 0.00414600 0.00658800 -0.02462100 0.00414600 0.00658800 -0.02462100 +H 9.17241566 6.65961670 25.62732802 T 2 0.00755100 -0.00276000 -0.01068900 0.00755100 -0.00276000 -0.01068900 +H 8.09353504 7.43416895 26.57675564 T 2 -0.02574900 -0.03195100 -0.01461200 -0.02574900 -0.03195100 -0.01461200 +O 8.82236926 8.52707278 25.10113722 T 2 -0.00331700 0.00076900 -0.00798500 -0.00331700 0.00076900 -0.00798500 +H 8.20778466 8.73189392 24.37099847 T 2 -0.00387500 -0.01137800 -0.00482000 -0.00387500 -0.01137800 -0.00482000 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.17275963 energy=-328.17275963 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.23127761 10.22790747 19.92283087 T 1 0.00187700 -0.00430000 0.00458700 0.00187700 -0.00430000 0.00458700 +Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.41908587 3.81776729 22.46849440 T 1 0.00078600 -0.01204800 0.00036000 0.00078600 -0.01204800 0.00036000 +Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 10.28660554 5.96952813 20.26055754 T 1 0.00149100 0.00676100 -0.00554100 0.00149100 0.00676100 -0.00554100 +Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -6.74148608 11.81342063 18.85335027 T 1 0.00051700 0.00151500 0.00648000 0.00051700 0.00151500 0.00648000 +Cl 3.91565498 4.41653839 22.16792107 T 1 0.00168000 -0.00347100 0.00334200 0.00168000 -0.00347100 0.00334200 +Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 0.93779457 4.87635994 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0.00374900 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 11.83902479 0.78032157 23.71721610 T 1 0.00168400 -0.00050900 -0.00245900 0.00168400 -0.00050900 -0.00245900 +Cl 4.78836298 7.66433178 21.22250898 T 1 0.00242600 -0.00205500 0.00059700 0.00242600 -0.00205500 0.00059700 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.35438988 7.39279885 25.74627499 T 2 0.00000100 -0.00339700 -0.00907600 0.00000100 -0.00339700 -0.00907600 +H 9.05855652 6.63727962 25.69712452 T 2 0.00864100 0.00004000 -0.00908000 0.00864100 0.00004000 -0.00908000 +H 8.43659278 7.75377566 26.71302523 T 2 -0.01810300 -0.01953200 -0.01140500 -0.01810300 -0.01953200 -0.01140500 +O 8.96730458 8.45612885 24.94038735 T 2 -0.00933600 0.00888700 -0.00948000 -0.00933600 0.00888700 -0.00948000 +H 8.22874299 8.72188217 24.35945696 T 2 0.00428400 -0.00265800 -0.00356600 0.00428400 -0.00265800 -0.00356600 +85 +Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-328.16845025 energy=-328.16845025 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-328.15616282 pbc="T T T" +Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.06789100 -0.25122500 0.22953600 0.00000000 +Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 -0.07393200 -0.15851300 -0.42968800 0.00000000 +Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 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0.00133800 0.00000000 +Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 -0.06091800 -0.16458600 -0.01960000 0.00000000 +Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 -0.20733400 0.40253100 0.03324100 0.00000000 +Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.04697400 0.08566600 -0.12218900 0.00000000 +Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 -0.04366300 -0.10656600 0.06796500 0.00000000 +Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 -0.18731300 -0.60370500 -0.26215100 0.00000000 +Cl 1.04544454 5.04793466 20.38064064 T 1 -0.00022700 -0.02144600 -0.00405200 -0.00022700 -0.02144600 -0.00405200 0.00000000 +Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.14684200 0.34649700 -0.12359600 0.00000000 +Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.10540100 -0.16115900 0.07866000 0.00000000 +Cl 4.92262924 0.77672613 23.75731463 T 1 0.00654500 -0.00029400 0.00379100 0.00654500 -0.00029400 0.00379100 0.00000000 +Cl -1.98250105 7.63685618 21.19041411 T 1 -0.02096300 0.00016700 0.00056000 -0.02096300 0.00016700 0.00056000 0.00000000 +Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 -0.14569600 0.03645000 -0.11628600 0.00000000 +Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 -0.03720900 -0.31658200 0.17986800 0.00000000 +Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.02605600 -0.08524500 -0.07605200 0.00000000 +Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.04108300 -0.26028100 0.22185300 0.00000000 +Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 -0.07488200 -0.15865500 -0.42823100 0.00000000 +Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 -0.01253800 0.14354900 -0.08104800 0.00000000 +Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 -0.07185700 0.11229700 0.66631700 0.00000000 +Na 3.62288629 10.21150763 19.84330993 T 1 0.01188300 0.01939400 0.00235800 0.01188300 0.01939400 0.00235800 0.00000000 +Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 -0.03602000 0.12459300 -0.08988000 0.00000000 +Na 6.52612871 3.97095512 22.46740507 T 1 -0.01250300 -0.00657800 0.02117600 -0.01250300 -0.00657800 0.02117600 0.00000000 +Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 -0.03510100 -0.02880000 0.11841700 0.00000000 +Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.27733000 -0.69771700 0.25531000 0.00000000 +Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.05114500 -0.08362000 0.05958800 0.00000000 +Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 -0.03719100 0.57177900 0.37701400 0.00000000 +Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.01348700 0.09392700 -0.10048500 0.00000000 +Sc 3.38946940 5.97438004 20.31894642 T 1 -0.01384900 -0.04201100 0.00101700 -0.01384900 -0.04201100 0.00101700 0.00000000 +Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.17046700 -0.59544500 0.31212800 0.00000000 +Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.11846500 0.67472400 -0.78218600 0.00000000 +Sc 0.13172932 11.83541176 18.78732293 T 1 -0.01134300 0.00848400 -0.01280900 -0.01134300 0.00848400 -0.01280900 0.00000000 +Cl 10.78226340 4.45075677 22.12747058 T 1 -0.00552200 -0.01087500 0.01542800 -0.00552200 -0.01087500 0.01542800 0.00000000 +Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 -0.10922300 0.24455800 -0.24267200 0.00000000 +Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 -0.01209700 -0.07124500 0.07077600 0.00000000 +Cl 1.06076238 10.71085168 20.71852823 T 1 -0.01447500 -0.00460600 0.01267300 -0.01447500 -0.00460600 0.01267300 0.00000000 +Cl 2.50240856 7.63148686 18.70087182 T 1 -0.01000300 0.01516300 0.00654500 -0.01000300 0.01516300 0.00654500 0.00000000 +Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 -0.13979700 -0.00799300 -0.46367500 0.00000000 +Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 -0.00339500 -0.22006600 0.50014000 0.00000000 +Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.04818900 0.21545500 0.09465500 0.00000000 +Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 -0.07800100 0.14304500 0.10674800 0.00000000 +Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.21135800 0.44294700 -0.21710300 0.00000000 +Cl 8.19542133 2.09239298 23.09817729 T 1 0.00268000 -0.00386400 -0.01042300 0.00268000 -0.00386400 -0.01042300 0.00000000 +Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 -0.05393500 -0.16007200 -0.01031100 0.00000000 +Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 -0.20701000 0.40211400 0.03346100 0.00000000 +Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.05190400 0.08494600 -0.12680100 0.00000000 +Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 -0.02513500 -0.10539700 0.10746600 0.00000000 +Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 -0.18603100 -0.60326900 -0.26217300 0.00000000 +Cl 7.94129661 5.05021710 20.30374940 T 1 -0.00641200 0.00158300 0.00999800 -0.00641200 0.00158300 0.00999800 0.00000000 +Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.14781500 0.34696200 -0.12471500 0.00000000 +Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.11921100 -0.16412100 0.06791100 0.00000000 +Cl 11.82233347 0.77062470 23.71773501 T 1 -0.00638500 0.00366100 -0.00236800 -0.00638500 0.00366100 -0.00236800 0.00000000 +Cl 4.74650685 7.69680770 21.24585022 T 1 0.02541800 0.00554800 0.00564900 0.02541800 0.00554800 0.00564900 0.00000000 +Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 -0.14254700 0.03927100 -0.11387500 0.00000000 +Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 -0.03614700 -0.31574700 0.17983400 0.00000000 +Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.04144600 -0.08091900 -0.09614800 0.00000000 +N 8.33277010 7.35140279 25.67956408 T 2 -0.02876900 -0.01974200 -0.03466000 -0.02876900 -0.01974200 -0.03466000 0.00000000 +H 8.94671152 6.52665825 25.57852941 T 2 0.02603900 -0.03177100 -0.00614200 0.02603900 -0.03177100 -0.00614200 0.00000000 +H 8.58363637 7.74098817 26.60402396 T 2 -0.00775000 0.01636000 0.02081900 -0.00775000 0.01636000 0.02081900 0.00000000 +O 8.92446291 8.30909548 24.73804226 T 2 0.00332800 0.01433300 -0.02874600 0.00332800 0.01433300 -0.02874600 0.00000000 +H 8.14054958 8.62178098 24.24718370 T 2 -0.00059800 0.00964500 0.00029900 -0.00059800 0.00964500 0.00029900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz new file mode 100644 index 000000000..ba73c5687 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz @@ -0,0 +1,880 @@ +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-591.57795086 energy=-591.57795086 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-591.59619657 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00033600 0.34735700 -0.56141000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00111600 -0.07639500 -0.23709100 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00198400 0.14332900 0.46314700 0.00000000 +Al 2.20865075 9.12134783 17.55957993 T 1 0.00048400 0.00847800 -0.00565200 0.00048400 0.00847800 -0.00565200 0.00000000 +Al 2.22055671 1.98636728 20.42319322 T 1 0.00441800 -0.00232300 -0.00860800 0.00441800 -0.00232300 -0.00860800 0.00000000 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 -0.00010700 -0.59990800 -0.02308100 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00081300 0.02811500 -0.48519100 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00282800 -0.15418600 -0.18100700 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00008200 0.04083700 0.18706100 0.00000000 +Al 4.44745185 5.56297876 19.08785166 T 1 -0.00976100 0.00674100 -0.01245900 -0.00976100 0.00674100 -0.01245900 0.00000000 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 -0.00265700 0.07042800 -0.22977900 0.00000000 +Ir 4.43704001 10.57158446 17.72371750 T 1 0.00241500 -0.00726600 0.00333300 0.00241500 -0.00726600 0.00333300 0.00000000 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 -0.00084200 0.67758400 1.26025500 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00059000 -0.54890000 -0.64737600 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00095600 -0.05134500 -0.19468900 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.02450100 0.08586000 -0.02645500 0.00000000 +Ir 4.43891717 0.55508574 20.11856070 T 1 -0.00149400 0.01211600 0.00484600 -0.00149400 0.01211600 0.00484600 0.00000000 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00005800 0.80391300 1.10754300 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 -0.00237400 0.17352200 0.18658600 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00337400 0.18812100 0.40486200 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00860100 -0.02565100 0.04788100 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 -0.00570400 -0.61340600 -0.53335800 0.00000000 +Ir 2.23188443 7.00223114 19.19999384 T 1 -0.00522400 -0.00142500 -0.00947100 -0.00522400 -0.00142500 -0.00947100 0.00000000 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00036100 -0.74235200 0.74422600 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00050900 -0.18574300 -0.02147600 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00052600 -0.11746400 -0.06536900 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00219700 0.23048000 0.34364500 0.00000000 +Ir 2.22277696 4.11083453 18.76731192 T 1 0.00011200 -0.02019400 0.03504500 0.00011200 -0.02019400 0.03504500 0.00000000 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00109000 0.99842700 2.06912300 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00069200 0.03543700 -0.06155300 0.00000000 +Sc 4.44270734 8.60663687 19.60388557 T 1 0.00298800 0.03379000 -0.01913800 0.00298800 0.03379000 -0.01913800 0.00000000 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 -0.00021700 0.06699000 -0.98803000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 -0.00066300 -0.06794300 -0.43841300 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 -0.00942300 0.03432400 0.01395000 0.00000000 +Sc 4.43918443 2.60638013 18.52827084 T 1 0.00060500 0.00234900 0.00158300 0.00060500 0.00234900 0.00158300 0.00000000 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00011200 -0.15103000 -1.06317600 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00070200 -0.08851100 -0.02669600 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00168100 -0.20237300 -0.26961700 0.00000000 +Sc 2.21769483 12.09300117 18.28740474 T 1 0.00342300 0.01357300 0.01664300 0.00342300 0.01357300 0.01664300 0.00000000 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00039400 -0.31543900 -0.77126100 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 -0.00017500 0.34719200 -0.55904100 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 -0.00044100 -0.07707100 -0.23888600 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 -0.00180200 0.14415500 0.46623100 0.00000000 +Al 6.66636811 9.12916758 17.54880718 T 1 -0.00322500 -0.00281200 -0.00775400 -0.00322500 -0.00281200 -0.00775400 0.00000000 +Al 6.65641175 1.99321639 20.42223962 T 1 0.00483300 -0.00218400 -0.00812300 0.00483300 -0.00218400 -0.00812300 0.00000000 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00033700 -0.59913200 -0.02210900 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00032000 0.02879300 -0.48437300 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 -0.00087800 -0.17518100 -0.22580800 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00036600 0.05261200 0.18656500 0.00000000 +Al 8.87969433 5.57734764 19.07075889 T 1 0.00223900 0.00109500 -0.01606100 0.00223900 0.00109500 -0.01606100 0.00000000 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00525100 0.06875100 -0.22674500 0.00000000 +Ir -0.00037003 10.57870304 17.71789577 T 1 -0.00685900 -0.00849900 0.00807000 -0.00685900 -0.00849900 0.00807000 0.00000000 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00119600 0.67780800 1.26013400 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00073300 -0.54759000 -0.64465100 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00151800 -0.05238600 -0.19802100 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 -0.00188700 0.07078100 -0.02464400 0.00000000 +Ir 8.87933981 0.56078138 20.11814569 T 1 -0.00223400 -0.00212800 0.00475800 -0.00223400 -0.00212800 0.00475800 0.00000000 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 -0.00008600 0.80351000 1.10830200 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00269800 0.17315900 0.18159300 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00177100 0.18987200 0.40847600 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 -0.00641000 -0.02296300 0.02657600 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00469600 -0.60847200 -0.52725300 0.00000000 +Ir 6.66240918 7.01803794 19.18586311 T 1 -0.00025700 0.01418700 0.00633300 -0.00025700 0.01418700 0.00633300 0.00000000 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00060600 -0.74733100 0.74747500 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00002900 -0.18576300 -0.02005700 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00006900 -0.11955300 -0.08160800 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 -0.01152000 0.24041200 0.33598400 0.00000000 +Ir 6.65944945 4.10361964 18.76412896 T 1 0.00267700 -0.00767700 0.01778600 0.00267700 -0.00767700 0.01778600 0.00000000 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 -0.00127100 1.00084200 2.07006200 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00088100 0.03491300 -0.06193400 0.00000000 +Sc 8.85449851 8.64315135 19.66729345 T 1 -0.01917100 0.00548000 -0.00024100 -0.01917100 0.00548000 -0.00024100 0.00000000 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00007100 0.06641800 -0.98791200 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00065100 -0.07018600 -0.44380600 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00602600 0.02793700 0.01769200 0.00000000 +Sc 0.00118915 2.61053490 18.52775664 T 1 0.00343600 -0.00200300 0.00806500 0.00343600 -0.00200300 0.00806500 0.00000000 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00006500 -0.15241800 -1.06522000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00070400 -0.08281900 -0.03049000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00002500 -0.20254500 -0.24489900 0.00000000 +Sc 6.65993646 12.09500957 18.28556479 T 1 -0.00269600 0.01561400 0.00924000 -0.00269600 0.01561400 0.00924000 0.00000000 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00061500 -0.31570700 -0.77039900 0.00000000 +C 0.11326681 7.94516465 22.99661577 T 2 -0.00449400 -0.00757800 0.00746300 -0.00449400 -0.00757800 0.00746300 0.00000000 +H 0.82716001 7.94218795 23.83785946 T 2 -0.01383500 0.00008700 -0.00449100 -0.01383500 0.00008700 -0.00449100 0.00000000 +H 8.12708307 8.57391803 23.25244489 T 2 0.02198300 0.00018100 0.00364500 0.02198300 0.00018100 0.00364500 0.00000000 +H 8.65417346 6.91861337 22.77637478 T 2 -0.00095300 0.00894400 0.00784300 -0.00095300 0.00894400 0.00784300 0.00000000 +H 1.46446319 7.93538045 21.48348631 T 2 0.01367600 0.00308400 -0.00398300 0.01367600 0.00308400 -0.00398300 0.00000000 +O 0.74050390 8.54467021 21.82406019 T 2 -0.00654100 -0.01374800 0.00684800 -0.00654100 -0.01374800 0.00684800 0.00000000 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80786066 energy=-590.80786066 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21953511 9.13135773 17.54377521 T 1 0.00100700 -0.00211300 0.00198000 0.00100700 -0.00211300 0.00198000 +Al 2.21878446 2.00053718 20.42063448 T 1 0.00266900 -0.00282100 0.00622900 0.00266900 -0.00282100 0.00622900 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43810310 5.56613201 19.08075721 T 1 0.00551900 -0.00547600 0.00127900 0.00551900 -0.00547600 0.00127900 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44015444 10.57601890 17.72577877 T 1 -0.00235200 -0.00328600 -0.00157500 -0.00235200 -0.00328600 -0.00157500 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43960980 0.55942481 20.11843250 T 1 -0.00065800 0.00137500 0.00286200 -0.00065800 0.00137500 0.00286200 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21915831 7.02199939 19.18574574 T 1 -0.00034100 -0.00103000 -0.00001400 -0.00034100 -0.00103000 -0.00001400 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21889028 4.10393242 18.76290346 T 1 0.00448700 0.00199200 -0.00193300 0.00448700 0.00199200 -0.00193300 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43773602 8.61946325 19.60656827 T 1 0.00486700 0.00057200 -0.00321200 0.00486700 0.00057200 -0.00321200 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43961140 2.60797867 18.52858752 T 1 0.00169300 0.01131500 -0.00369900 0.00169300 0.01131500 -0.00369900 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.22001765 12.10061143 18.29138758 T 1 -0.00218900 -0.00367100 -0.00050300 -0.00218900 -0.00367100 -0.00050300 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66068054 9.13085232 17.54523868 T 1 -0.00558800 -0.00288800 0.00092600 -0.00558800 -0.00288800 0.00092600 +Al 6.65861437 1.99934594 20.42164907 T 1 0.00392600 -0.00084800 0.00074000 0.00392600 -0.00084800 0.00074000 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.87989576 5.56578460 19.08074983 T 1 -0.00250500 -0.00250500 0.00169600 -0.00250500 -0.00250500 0.00169600 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87952527 10.57583500 17.72587493 T 1 0.00190500 -0.00219700 -0.00233100 0.00190500 -0.00219700 -0.00233100 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87921906 0.55909430 20.11784514 T 1 0.00074600 0.00341700 0.00297300 0.00074600 0.00341700 0.00297300 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65889413 7.02140931 19.18759767 T 1 0.00224000 0.00038500 0.00008000 0.00224000 0.00038500 0.00008000 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65904620 4.10565128 18.76495246 T 1 0.00088000 -0.00008200 -0.00633000 0.00088000 -0.00008200 -0.00633000 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88057456 8.61859585 19.60726956 T 1 -0.00252800 0.00286700 0.00944400 -0.00252800 0.00286700 0.00944400 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00084513 2.60852723 18.52840605 T 1 -0.00355900 0.00545900 -0.00055800 -0.00355900 0.00545900 -0.00055800 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65972532 12.09991285 18.29198290 T 1 -0.00124400 -0.00055200 -0.00179600 -0.00124400 -0.00055200 -0.00179600 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.62658413 8.53961217 27.42582198 T 2 0.01459100 -0.01286300 0.00348100 0.01459100 -0.01286300 0.00348100 +H 0.56581264 7.69011109 28.13426798 T 2 -0.00911200 0.00918800 0.00476600 -0.00911200 0.00918800 0.00476600 +H 10.51959704 8.96929499 27.48860564 T 2 -0.02118600 0.01194900 -0.01218600 -0.02118600 0.01194900 -0.01218600 +H 8.77389205 9.31598879 27.72534758 T 2 0.00651400 -0.01491300 0.00023400 0.00651400 -0.01491300 0.00023400 +H -0.40798316 7.64935283 26.00256140 T 2 0.00371000 0.00549100 0.00917700 0.00371000 0.00549100 0.00917700 +O 0.44312058 8.11869407 26.06096900 T 2 0.00716200 0.00530100 -0.01366900 0.00716200 0.00530100 -0.01366900 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.81102518 energy=-590.81102518 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21978753 9.13035210 17.54379283 T 1 -0.00074000 0.00179100 0.00266100 -0.00074000 0.00179100 0.00266100 +Al 2.21912660 1.99930800 20.42086186 T 1 0.00231600 0.00069200 0.00666400 0.00231600 0.00069200 0.00666400 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43978141 5.56495340 19.08070424 T 1 0.00044000 -0.00036700 0.00050000 0.00044000 -0.00036700 0.00050000 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44001962 10.57555829 17.72634224 T 1 -0.00076800 -0.00078600 -0.00574000 -0.00076800 -0.00078600 -0.00574000 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43967189 0.55890082 20.11836306 T 1 -0.00088500 0.00028600 0.00175700 -0.00088500 0.00028600 0.00175700 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22011332 7.02169308 19.18583320 T 1 -0.00214200 -0.00500800 0.00148800 -0.00214200 -0.00500800 0.00148800 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21924930 4.10402996 18.76283508 T 1 0.00449400 0.00108800 -0.00074000 0.00449400 0.00108800 -0.00074000 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43841975 8.61867839 19.60613628 T 1 0.00418100 0.00362400 0.00497500 0.00418100 0.00362400 0.00497500 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43915133 2.60774980 18.52859869 T 1 0.00651800 0.01032700 -0.00323300 0.00651800 0.01032700 -0.00323300 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21980664 12.09969851 18.29134449 T 1 -0.00138200 -0.00141600 0.00005700 -0.00138200 -0.00141600 0.00005700 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66017722 9.13070945 17.54548209 T 1 0.00044900 -0.00211100 0.00033100 0.00044900 -0.00211100 0.00033100 +Al 6.65878889 1.99922871 20.42123714 T 1 0.00225300 -0.00004500 0.00254900 0.00225300 -0.00004500 0.00254900 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88003625 5.56525687 19.08019472 T 1 -0.00248300 -0.00023000 0.00261300 -0.00248300 -0.00023000 0.00261300 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88034437 10.57488821 17.72614449 T 1 -0.00390700 -0.00140600 -0.00311600 -0.00390700 -0.00140600 -0.00311600 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87928877 0.55954016 20.11847644 T 1 0.00113200 -0.00142200 0.00060300 0.00113200 -0.00142200 0.00060300 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65987213 7.02190453 19.18714222 T 1 0.00142400 -0.00467200 -0.00195900 0.00142400 -0.00467200 -0.00195900 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65956521 4.10461574 18.76373175 T 1 -0.00162300 0.00063900 -0.00434800 -0.00162300 0.00063900 -0.00434800 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88097557 8.61813804 19.60893342 T 1 -0.00312400 0.00196700 0.00272100 -0.00312400 0.00196700 0.00272100 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00021143 2.60843548 18.52878067 T 1 -0.00570000 0.00363300 -0.00297100 -0.00570000 0.00363300 -0.00297100 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66011087 12.09945789 18.29198310 T 1 -0.00077300 -0.00071700 -0.00229300 -0.00077300 -0.00071700 -0.00229300 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.58919540 9.02779878 27.38861687 T 2 0.01406300 -0.00544000 0.00974300 0.01406300 -0.00544000 0.00974300 +H 0.86300874 8.24106027 28.11871672 T 2 0.00877300 0.00693500 0.00160100 0.00877300 0.00693500 0.00160100 +H 10.36749686 9.62679133 27.16813478 T 2 -0.01574600 0.01219800 0.01472800 -0.01574600 0.01219800 0.01472800 +H 8.70372306 9.68924894 27.84139864 T 2 0.00262600 0.00151300 0.00249300 0.00262600 0.00151300 0.00249300 +H -0.56674186 7.84314988 26.31733105 T 2 -0.01478300 0.00656500 0.00471000 -0.01478300 0.00656500 0.00471000 +O 0.15177325 8.47379789 26.13462232 T 2 0.01739000 -0.00924200 -0.03902100 0.01739000 -0.00924200 -0.03902100 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80984378 energy=-590.80984378 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21985092 9.13017578 17.54456320 T 1 0.00125600 0.00142100 0.00132400 0.00125600 0.00142100 0.00132400 +Al 2.21967675 2.00003938 20.42154341 T 1 0.00217100 -0.00269200 0.00152000 0.00217100 -0.00269200 0.00152000 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.44012302 5.56528695 19.08104637 T 1 0.00070600 0.00069400 0.00094500 0.00070600 0.00069400 0.00094500 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44043043 10.57562931 17.72555384 T 1 -0.00094900 0.00076100 0.00295400 -0.00094900 0.00076100 0.00295400 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44035591 0.55945742 20.11855465 T 1 -0.00142700 -0.00068100 0.00076500 -0.00142700 -0.00068100 0.00076500 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22035816 7.02133983 19.18662865 T 1 -0.00073400 0.00097800 -0.00015000 -0.00073400 0.00097800 -0.00015000 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21995802 4.10472618 18.76362920 T 1 0.00068500 -0.00249600 -0.00282300 0.00068500 -0.00249600 -0.00282300 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999296 8.61924807 19.60676441 T 1 0.00134200 -0.00094300 -0.00131100 0.00134200 -0.00094300 -0.00131100 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43993235 2.60844225 18.52860847 T 1 0.00019500 0.00296300 0.00037100 0.00019500 0.00296300 0.00037100 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21983549 12.09962894 18.29124553 T 1 0.00131000 0.00019600 -0.00001900 0.00131000 0.00019600 -0.00001900 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66049748 9.13059931 17.54495955 T 1 -0.00016500 -0.00164900 0.00035600 -0.00016500 -0.00164900 0.00035600 +Al 6.65959349 1.99993002 20.42142568 T 1 0.00109200 -0.00197200 0.00163000 0.00109200 -0.00197200 0.00163000 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88029096 5.56539466 19.08039197 T 1 -0.00032700 -0.00066000 0.00357600 -0.00032700 -0.00066000 0.00357600 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88040085 10.57444043 17.72616881 T 1 -0.00170700 0.00082500 0.00015900 -0.00170700 0.00082500 0.00015900 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87992437 0.55987304 20.11840865 T 1 0.00055700 -0.00235200 0.00121200 0.00055700 -0.00235200 0.00121200 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.66076176 7.02128908 19.18693700 T 1 0.00147000 -0.00065300 0.00080100 0.00147000 -0.00065300 0.00080100 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65991433 4.10504680 18.76376407 T 1 -0.00123200 -0.00113500 -0.00066100 -0.00123200 -0.00113500 -0.00066100 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88049511 8.61757439 19.60949864 T 1 -0.00228200 0.00307100 -0.00034900 -0.00228200 0.00307100 -0.00034900 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00025315 2.60862632 18.52842564 T 1 -0.00630700 0.00264400 -0.00015600 -0.00630700 0.00264400 -0.00015600 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66068757 12.09969602 18.29200671 T 1 -0.00223500 -0.00094700 -0.00130200 -0.00223500 -0.00094700 -0.00130200 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.51071546 9.38408221 27.50524196 T 2 0.01752800 0.01164100 0.02524300 0.01752800 0.01164100 0.02524300 +H 1.07759314 8.66249567 28.12615679 T 2 0.00647200 0.00178000 -0.00885400 0.00647200 0.00178000 -0.00885400 +H 10.10547229 10.08680476 27.04762050 T 2 -0.01149400 0.00352000 0.00369400 -0.01149400 0.00352000 0.00369400 +H 8.70284239 9.95636940 28.15881996 T 2 -0.00554700 0.00707700 0.00336400 -0.00554700 0.00707700 0.00336400 +H -0.75602516 8.05071582 26.80057655 T 2 -0.01167300 0.00473100 -0.00374200 -0.01167300 0.00473100 -0.00374200 +O -0.18287484 8.74030975 26.42162833 T 2 0.00205200 -0.01856600 -0.03603900 0.00205200 -0.01856600 -0.03603900 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80682209 energy=-590.80682209 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.22004340 9.13025361 17.54506408 T 1 -0.00151700 0.00096800 0.00078600 -0.00151700 0.00096800 0.00078600 +Al 2.21953228 1.99914921 20.42158568 T 1 0.00249300 0.00092700 0.00098300 0.00249300 0.00092700 0.00098300 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43992060 5.56557009 19.08114932 T 1 0.00046000 -0.00057300 -0.00004400 0.00046000 -0.00057300 -0.00004400 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44027160 10.57523285 17.72565798 T 1 0.00007300 0.00020000 0.00161400 0.00007300 0.00020000 0.00161400 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44032410 0.55933363 20.11849420 T 1 -0.00094600 0.00346700 -0.00082400 -0.00094600 0.00346700 -0.00082400 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22009112 7.02161983 19.18687291 T 1 -0.00106100 0.00000600 0.00114400 -0.00106100 0.00000600 0.00114400 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22021690 4.10488405 18.76324799 T 1 -0.00100000 -0.00194200 -0.00198700 -0.00100000 -0.00194200 -0.00198700 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44032888 8.61917355 19.60660681 T 1 0.00010500 -0.00057400 0.00237100 0.00010500 -0.00057400 0.00237100 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44015681 2.60889430 18.52884256 T 1 -0.00114300 -0.00177200 0.00089500 -0.00114300 -0.00177200 0.00089500 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.22022165 12.09992859 18.29106958 T 1 0.00129900 -0.00468800 -0.00028700 0.00129900 -0.00468800 -0.00028700 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66037502 9.13048839 17.54535088 T 1 -0.00036900 0.00034800 -0.00186200 -0.00036900 0.00034800 -0.00186200 +Al 6.66037552 1.99915317 20.42153425 T 1 -0.00069600 0.00145100 0.00170700 -0.00069600 0.00145100 0.00170700 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88047646 5.56506624 19.08066384 T 1 -0.00219300 0.00202600 0.00182000 -0.00219300 0.00202600 0.00182000 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88010854 10.57483740 17.72581155 T 1 0.00023300 0.00159700 0.00112600 0.00023300 0.00159700 0.00112600 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88006850 0.55970948 20.11824124 T 1 0.00106900 -0.00441200 0.00279600 0.00106900 -0.00441200 0.00279600 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998796 7.02144464 19.18631177 T 1 0.00338400 -0.00391500 0.00531800 0.00338400 -0.00391500 0.00531800 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.66012443 4.10484863 18.76317629 T 1 0.00003900 0.00055300 0.00020500 0.00003900 0.00055300 0.00020500 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88004038 8.61842082 19.60882588 T 1 -0.00325300 -0.00004000 -0.00318700 -0.00325300 -0.00004000 -0.00318700 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00008508 2.60851421 18.52869770 T 1 -0.00156000 0.00512300 -0.00293600 -0.00156000 0.00512300 -0.00293600 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66033106 12.09989347 18.29174103 T 1 0.00099800 -0.00392400 0.00014600 0.00099800 -0.00392400 0.00014600 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.34923935 9.54682434 27.73329350 T 2 0.01300400 0.00316100 0.01007600 0.01300400 0.00316100 0.01007600 +H 1.10434392 8.84642367 28.14207898 T 2 0.00792600 -0.00053000 -0.00029600 0.00792600 -0.00053000 -0.00029600 +H 9.75189009 10.33544040 27.16886409 T 2 0.00257700 0.00163000 0.00812200 0.00257700 0.00163000 0.00812200 +H 8.68362324 10.01821667 28.57400677 T 2 -0.00289300 0.01574800 0.01370300 -0.00289300 0.01574800 0.01370300 +H -1.01931615 8.20282089 27.28212755 T 2 -0.00124200 -0.01247900 0.00649700 -0.00124200 -0.01247900 0.00649700 +O -0.54053721 8.90270148 26.80451222 T 2 -0.01848700 0.00063000 -0.03476900 -0.01848700 0.00063000 -0.03476900 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80430251 energy=-590.80430251 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999730 9.13053654 17.54526122 T 1 -0.00053900 -0.00013300 -0.00089100 -0.00053900 -0.00013300 -0.00089100 +Al 2.21966614 1.99897374 20.42173512 T 1 0.00096700 0.00180800 0.00069600 0.00096700 0.00180800 0.00069600 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43984012 5.56563563 19.08127874 T 1 0.00216100 -0.00172100 -0.00060400 0.00216100 -0.00172100 -0.00060400 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44041430 10.57552632 17.72602732 T 1 0.00057800 -0.00740100 -0.00316000 0.00057800 -0.00740100 -0.00316000 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44018718 0.55928047 20.11844261 T 1 -0.00119200 0.00840600 0.00683400 -0.00119200 0.00840600 0.00683400 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22041342 7.02135546 19.18664949 T 1 -0.00021900 0.00135100 -0.00313900 -0.00021900 0.00135100 -0.00313900 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22002765 4.10466866 18.76288480 T 1 -0.00143600 -0.00094100 -0.00122500 -0.00143600 -0.00094100 -0.00122500 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44007720 8.61952644 19.60645465 T 1 -0.00024300 0.00024400 0.00390400 -0.00024300 0.00024400 0.00390400 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44002522 2.60884182 18.52891742 T 1 -0.00002500 -0.00001500 -0.00018300 -0.00002500 -0.00001500 -0.00018300 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.22016414 12.09990497 18.29084382 T 1 0.00273400 -0.00230500 0.00110500 0.00273400 -0.00230500 0.00110500 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66015849 9.13062975 17.54550585 T 1 0.00150500 0.00098500 -0.00261600 0.00150500 0.00098500 -0.00261600 +Al 6.66035694 1.99887400 20.42187209 T 1 -0.00084600 0.00278000 -0.00000700 -0.00084600 0.00278000 -0.00000700 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88032256 5.56503379 19.08066741 T 1 -0.00282000 0.00221200 0.00176900 -0.00282000 0.00221200 0.00176900 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88046662 10.57529480 17.72567569 T 1 -0.00588700 0.00347000 -0.00309100 -0.00588700 0.00347000 -0.00309100 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88024500 0.55951047 20.11846003 T 1 0.00331100 -0.00933700 0.00649600 0.00331100 -0.00933700 0.00649600 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65981422 7.02179812 19.18619058 T 1 0.00920100 -0.01225300 0.00342000 0.00920100 -0.01225300 0.00342000 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.66002919 4.10454779 18.76313974 T 1 0.00105800 0.00050000 0.00292500 0.00105800 0.00050000 0.00292500 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88021961 8.61849062 19.60840107 T 1 -0.00346900 0.00089000 -0.00310300 -0.00346900 0.00089000 -0.00310300 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00005466 2.60856204 18.52883474 T 1 -0.00178900 0.00264900 -0.00258800 -0.00178900 0.00264900 -0.00258800 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66024399 12.10008486 18.29159455 T 1 0.00180400 -0.00337300 -0.00116600 0.00180400 -0.00337300 -0.00116600 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.20537277 9.56567960 28.03023440 T 2 0.00409400 0.00492200 0.01545800 0.00409400 0.00492200 0.01545800 +H 1.07754038 8.94173393 28.31196268 T 2 -0.00934500 0.00744800 -0.00658400 -0.00934500 0.00744800 -0.00658400 +H 9.44935190 10.45608922 27.49277070 T 2 0.00618900 -0.00797800 0.00969800 0.00618900 -0.00797800 0.00969800 +H 8.56883749 9.89903049 28.95211784 T 2 0.00352700 0.00666700 -0.00406700 0.00352700 0.00666700 -0.00406700 +H -1.06168642 8.11814111 27.59985216 T 2 0.01024300 -0.01402900 0.00283300 0.01024300 -0.01402900 0.00283300 +O -0.68298043 8.88092767 27.12861573 T 2 -0.00596800 0.01039100 -0.02542000 -0.00596800 0.01039100 -0.02542000 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80506557 energy=-590.80506557 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.22018415 9.13014871 17.54462996 T 1 -0.00147800 0.00292800 0.00063000 -0.00147800 0.00292800 0.00063000 +Al 2.21972873 1.99948405 20.42150974 T 1 0.00105800 -0.00079100 0.00123500 0.00105800 -0.00079100 0.00123500 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.44012976 5.56550185 19.08142690 T 1 -0.00142900 -0.00043900 -0.00079400 -0.00142900 -0.00043900 -0.00079400 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44028061 10.57553918 17.72577313 T 1 -0.00249300 -0.00002000 -0.00115600 -0.00249300 -0.00002000 -0.00115600 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44024333 0.55974497 20.11846689 T 1 -0.00295400 0.00190400 -0.00331800 -0.00295400 0.00190400 -0.00331800 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22016676 7.02186389 19.18691256 T 1 0.00212100 -0.00242400 -0.00202200 0.00212100 -0.00242400 -0.00202200 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22000455 4.10489023 18.76292499 T 1 0.00114500 0.00264400 -0.00216400 0.00114500 0.00264400 -0.00216400 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44002500 8.61930823 19.60652032 T 1 0.00071500 0.00197500 0.00282000 0.00071500 0.00197500 0.00282000 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.44003386 2.60890538 18.52875892 T 1 0.00026500 -0.00041400 0.00023600 0.00026500 -0.00041400 0.00023600 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.22036612 12.09999233 18.29102980 T 1 0.00030600 -0.00353600 0.00109500 0.00030600 -0.00353600 0.00109500 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66027644 9.13063127 17.54509262 T 1 0.00007000 -0.00105000 -0.00020000 0.00007000 -0.00105000 -0.00020000 +Al 6.66026016 1.99936283 20.42163841 T 1 -0.00007300 -0.00034600 0.00050500 -0.00007300 -0.00034600 0.00050500 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88009006 5.56546411 19.08073877 T 1 0.00106800 -0.00016800 0.00198800 0.00106800 -0.00016800 0.00198800 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88019365 10.57540168 17.72576886 T 1 0.00219300 0.00349700 -0.00405100 0.00219300 0.00349700 -0.00405100 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.88017584 0.55981993 20.11835222 T 1 -0.00047900 -0.00160600 -0.00266600 -0.00047900 -0.00160600 -0.00266600 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.66018124 7.02125075 19.18690976 T 1 0.00458300 -0.00083600 -0.00477900 0.00458300 -0.00083600 -0.00477900 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.66010513 4.10506964 18.76329146 T 1 0.00192600 0.00291400 0.00136600 0.00192600 0.00291400 0.00136600 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88031858 8.61885289 19.60767549 T 1 -0.00351900 0.00193000 0.00071600 -0.00351900 0.00193000 0.00071600 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00002075 2.60873192 18.52864449 T 1 -0.00119300 0.00145200 -0.00122500 -0.00119300 0.00145200 -0.00122500 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66025981 12.09984360 18.29151475 T 1 0.00021000 -0.00155200 0.00087100 0.00021000 -0.00155200 0.00087100 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.13737246 9.49519904 28.29511309 T 2 -0.01076700 0.00315000 0.00691000 -0.01076700 0.00315000 0.00691000 +H 1.09059262 8.98389923 28.53831835 T 2 -0.01302700 0.00098000 -0.00930100 -0.01302700 0.00098000 -0.00930100 +H 9.24815820 10.49660033 27.89819906 T 2 0.00692400 -0.00203500 0.00267000 0.00692400 -0.00203500 0.00267000 +H 8.42534806 9.61434731 29.22428470 T 2 0.00289400 0.00252900 -0.00568000 0.00289400 0.00252900 -0.00568000 +H -0.85394500 7.93489625 27.61058818 T 2 0.01082300 -0.00242100 -0.00535000 0.01082300 -0.00242100 -0.00535000 +O -0.60099793 8.80976028 27.26630466 T 2 -0.00168100 0.00348400 -0.00163100 -0.00168100 0.00348400 -0.00163100 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80509537 energy=-590.80509537 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.22001246 9.13042440 17.54464878 T 1 -0.00072000 -0.00001800 0.00085000 -0.00072000 -0.00001800 0.00085000 +Al 2.21991531 1.99932149 20.42182523 T 1 0.00027900 -0.00015800 -0.00109300 0.00027900 -0.00015800 -0.00109300 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43995661 5.56554135 19.08148431 T 1 -0.00038500 0.00002400 -0.00093200 -0.00038500 0.00002400 -0.00093200 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.44007821 10.57545470 17.72560693 T 1 -0.00062400 0.00037200 0.00319000 -0.00062400 0.00037200 0.00319000 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43998334 0.55970258 20.11823107 T 1 -0.00014700 -0.00251200 0.00166200 -0.00014700 -0.00251200 0.00166200 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21984513 7.02150990 19.18713540 T 1 0.00110000 0.00053200 -0.00195400 0.00110000 0.00053200 -0.00195400 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.22001549 4.10503507 18.76302095 T 1 -0.00009700 -0.00080100 -0.00097600 -0.00009700 -0.00080100 -0.00097600 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43996181 8.61920175 19.60682814 T 1 0.00045600 0.00003800 -0.00044700 0.00045600 0.00003800 -0.00044700 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43995834 2.60901192 18.52869612 T 1 0.00059000 -0.00055200 0.00046000 0.00059000 -0.00055200 0.00046000 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.22002156 12.09961257 18.29141046 T 1 -0.00057000 0.00177300 -0.00035200 -0.00057000 0.00177300 -0.00035200 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.66001112 9.13058201 17.54477197 T 1 0.00096900 -0.00165100 0.00044600 0.00096900 -0.00165100 0.00044600 +Al 6.66001910 1.99935386 20.42195065 T 1 -0.00023500 -0.00036400 -0.00170500 -0.00023500 -0.00036400 -0.00170500 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88009053 5.56554598 19.08080682 T 1 -0.00036800 0.00057400 0.00155700 -0.00036800 0.00057400 0.00155700 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87999425 10.57514256 17.72569174 T 1 0.00040700 0.00136400 -0.00088600 0.00040700 0.00136400 -0.00088600 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87997069 0.55997109 20.11848624 T 1 0.00088600 -0.00507200 0.00253200 0.00088600 -0.00507200 0.00253200 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65990568 7.02109066 19.18722190 T 1 0.00114900 0.00212800 -0.00331200 0.00114900 0.00212800 -0.00331200 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998498 4.10498508 18.76320021 T 1 0.00058200 -0.00141100 -0.00116400 0.00058200 -0.00141100 -0.00116400 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.88003805 8.61916162 19.60795902 T 1 -0.00095300 -0.00089700 -0.00294700 -0.00095300 -0.00089700 -0.00294700 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00001554 2.60897818 18.52877117 T 1 -0.00060400 -0.00034400 0.00011100 -0.00060400 -0.00034400 0.00011100 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.66009408 12.09960549 18.29157563 T 1 0.00068500 0.00216100 -0.00049800 0.00068500 0.00216100 -0.00049800 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.10150738 9.33242398 28.48281469 T 2 -0.00689900 -0.00163700 0.00351800 -0.00689900 -0.00163700 0.00351800 +H 1.11583986 8.99532905 28.77732097 T 2 -0.01349900 0.00200000 -0.00746600 -0.01349900 0.00200000 -0.00746600 +H 9.01928303 10.41253913 28.26882077 T 2 0.00643100 -0.00817300 0.00446000 0.00643100 -0.00817300 0.00446000 +H 8.28643317 9.16624293 29.32959008 T 2 0.00469800 0.00978100 -0.00140400 0.00469800 0.00978100 -0.00140400 +H -0.44908431 7.74172923 27.45796715 T 2 0.01108300 -0.01277400 -0.00247600 0.01108300 -0.01277400 -0.00247600 +O -0.35397913 8.69307044 27.27566222 T 2 -0.01394400 0.01605600 -0.00291200 -0.01394400 0.01605600 -0.00291200 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80515574 energy=-590.80515574 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.21997694 9.13054804 17.54436741 T 1 -0.00106000 0.00049700 0.00096800 -0.00106000 0.00049700 0.00096800 +Al 2.21974998 1.99959566 20.42152138 T 1 0.00025900 0.00063000 0.00022200 0.00025900 0.00063000 0.00022200 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43977180 5.56593364 19.08153131 T 1 0.00009300 -0.00027000 -0.00168300 0.00009300 -0.00027000 -0.00168300 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999295 10.57598468 17.72577177 T 1 -0.00033000 -0.00130100 -0.00472500 -0.00033000 -0.00130100 -0.00472500 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43996040 0.55991242 20.11846537 T 1 -0.00038600 -0.00128400 0.00144100 -0.00038600 -0.00128400 0.00144100 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21981335 7.02240920 19.18685584 T 1 -0.00047900 -0.00311600 0.00013600 -0.00047900 -0.00311600 0.00013600 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21993332 4.10504681 18.76316908 T 1 -0.00082000 0.00233400 -0.00046200 -0.00082000 0.00233400 -0.00046200 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43986087 8.61979956 19.60633556 T 1 0.00031200 -0.00002100 0.00319600 0.00031200 -0.00002100 0.00319600 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.43983834 2.60922686 18.52877341 T 1 0.00111500 -0.00006600 -0.00087400 0.00111500 -0.00006600 -0.00087400 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.21992777 12.09987116 18.29152478 T 1 -0.00027600 -0.00159800 0.00019900 -0.00027600 -0.00159800 0.00019900 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.65991969 9.13057927 17.54458567 T 1 0.00111900 -0.00009500 -0.00002200 0.00111900 -0.00009500 -0.00002200 +Al 6.65974930 1.99973733 20.42164695 T 1 -0.00026200 0.00027100 -0.00052200 -0.00026200 0.00027100 -0.00052200 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.88000970 5.56592005 19.08100048 T 1 -0.00026400 0.00035100 -0.00005400 -0.00026400 0.00035100 -0.00005400 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87992415 10.57553726 17.72577707 T 1 -0.00041500 -0.00057300 -0.00378900 -0.00041500 -0.00057300 -0.00378900 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 8.87989969 0.55985110 20.11837540 T 1 -0.00023200 -0.00097500 0.00255600 -0.00023200 -0.00097500 0.00255600 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65989754 7.02200022 19.18691593 T 1 0.00075300 -0.00201300 -0.00052800 0.00075300 -0.00201300 -0.00052800 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65982556 4.10521214 18.76321283 T 1 0.00011500 0.00148900 0.00017200 0.00011500 0.00148900 0.00017200 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 8.87989269 8.61984668 19.60745613 T 1 -0.00036700 -0.00101100 -0.00057400 -0.00036700 -0.00101100 -0.00057400 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc -0.00016007 2.60911825 18.52886667 T 1 -0.00010700 0.00124500 -0.00195600 -0.00010700 0.00124500 -0.00195600 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 6.65994203 12.09986898 18.29167406 T 1 0.00039500 -0.00145500 0.00010700 0.00039500 -0.00145500 0.00010700 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.05840745 9.13163181 28.62351291 T 2 0.00942600 0.00624400 -0.01129800 0.00942600 0.00624400 -0.01129800 +H 1.08146469 8.97516901 29.02003668 T 2 -0.00288700 -0.00839400 0.00098800 -0.00288700 -0.00839400 0.00098800 +H 8.73819172 10.21467524 28.59427004 T 2 0.00110500 -0.00561600 -0.00654000 0.00110500 -0.00561600 -0.00654000 +H 8.20851560 8.65930496 29.31065989 T 2 -0.00031900 -0.00303900 -0.01463700 -0.00031900 -0.00303900 -0.01463700 +H 0.04366491 7.68818850 27.27809740 T 2 0.01082900 0.01244400 0.01579100 0.01082900 0.01244400 0.01579100 +O -0.07649122 8.65444324 27.27133321 T 2 -0.00855400 0.00308100 0.00481500 -0.00855400 0.00308100 0.00481500 +86 +Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-590.83718027 energy=-590.83718027 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-590.85651401 pbc="T T T" +Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00015900 0.34528500 -0.55857900 0.00000000 +Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00019700 -0.07542900 -0.23955600 0.00000000 +Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00057300 0.15002200 0.46577500 0.00000000 +Al 2.21726441 9.12548665 17.55245655 T 1 0.00541000 0.01099300 -0.01946100 0.00541000 0.01099300 -0.01946100 0.00000000 +Al 2.22017794 1.99237896 20.42310289 T 1 0.00100600 0.01055800 -0.00394500 0.00100600 0.01055800 -0.00394500 0.00000000 +Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 -0.00019500 -0.59928400 -0.02246600 0.00000000 +Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00018300 0.02985900 -0.48555100 0.00000000 +Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00091800 -0.18023900 -0.22399300 0.00000000 +Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00010500 0.04474500 0.19291400 0.00000000 +Al 4.44375851 5.56325863 19.08611626 T 1 -0.01195400 0.00594100 -0.01459800 -0.01195400 0.00594100 -0.01459800 0.00000000 +Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 -0.00081400 0.08040400 -0.23309800 0.00000000 +Ir 4.43827594 10.57068206 17.72454190 T 1 0.00099300 0.01463800 0.00828600 0.00099300 0.01463800 0.00828600 0.00000000 +Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 -0.00019100 0.67503400 1.26045700 0.00000000 +Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00004100 -0.54643400 -0.64762400 0.00000000 +Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00046100 -0.05438200 -0.19051600 0.00000000 +Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00250200 0.09518900 0.02111100 0.00000000 +Ir 4.43900383 0.55701593 20.11791892 T 1 -0.00040600 0.00317200 -0.00040300 -0.00040600 0.00317200 -0.00040300 0.00000000 +Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00001700 0.80288500 1.10800600 0.00000000 +Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 -0.00016400 0.17413900 0.18923900 0.00000000 +Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00111700 0.18476000 0.40602400 0.00000000 +Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00004200 -0.02426700 0.04764300 0.00000000 +Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 -0.00432400 -0.61603200 -0.52897200 0.00000000 +Ir 2.22047992 7.01795661 19.19228047 T 1 -0.00789200 0.01227400 -0.00214400 -0.00789200 0.01227400 -0.00214400 0.00000000 +Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00019800 -0.74526000 0.74754100 0.00000000 +Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00035200 -0.18595700 -0.01983100 0.00000000 +Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00013300 -0.12069800 -0.07947200 0.00000000 +Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 -0.00474900 0.23025900 0.35304700 0.00000000 +Ir 2.22192448 4.10790481 18.76620479 T 1 -0.00565800 -0.00854500 0.00274600 -0.00565800 -0.00854500 0.00274600 0.00000000 +Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00006300 1.00067100 2.06958100 0.00000000 +Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00003100 0.03469300 -0.06180100 0.00000000 +Sc 4.44193984 8.61158597 19.60804238 T 1 -0.00244700 0.02472300 -0.00704000 -0.00244700 0.02472300 -0.00704000 0.00000000 +Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00012700 0.06744800 -0.98969400 0.00000000 +Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 -0.00018900 -0.06799700 -0.43928700 0.00000000 +Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 -0.00549200 0.04130700 0.00178400 0.00000000 +Sc 4.43914332 2.60799465 18.52842646 T 1 0.00235100 -0.00130400 0.00320300 0.00235100 -0.00130400 0.00320300 0.00000000 +Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 -0.00004000 -0.15563100 -1.06386600 0.00000000 +Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00011400 -0.08014600 -0.02845000 0.00000000 +Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00564300 -0.21105100 -0.21709200 0.00000000 +Sc 2.21877516 12.09517700 18.28996728 T 1 0.00168100 0.01112600 0.00865400 0.00168100 0.01112600 0.00865400 0.00000000 +Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00017700 -0.31221000 -0.77148600 0.00000000 +Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 -0.00007700 0.34499400 -0.55820400 0.00000000 +Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 -0.00050900 -0.07580400 -0.24123600 0.00000000 +Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 -0.00013200 0.14814400 0.46586700 0.00000000 +Al 6.66022250 9.12902508 17.54648237 T 1 0.00100300 -0.00003800 -0.00513700 0.00100300 -0.00003800 -0.00513700 0.00000000 +Al 6.65771818 1.99558336 20.42160952 T 1 0.00666200 0.00438500 -0.00222300 0.00666200 0.00438500 -0.00222300 0.00000000 +Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00030500 -0.59950600 -0.02226000 0.00000000 +Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00016100 0.03025200 -0.48496600 0.00000000 +Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 -0.00070200 -0.18367900 -0.22784600 0.00000000 +Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00023100 0.04794600 0.19533900 0.00000000 +Al 8.87973197 5.56815049 19.07897554 T 1 0.00035900 -0.00804600 0.00764800 0.00035900 -0.00804600 0.00764800 0.00000000 +Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00242300 0.08038300 -0.23638300 0.00000000 +Ir 8.87929152 10.57198471 17.72681265 T 1 0.00105000 0.00157000 0.00012200 0.00105000 0.00157000 0.00012200 0.00000000 +Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00026100 0.67529200 1.26032000 0.00000000 +Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00013100 -0.54610600 -0.64695700 0.00000000 +Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00051100 -0.05496500 -0.19063400 0.00000000 +Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 -0.00271900 0.07072600 -0.00673100 0.00000000 +Ir 8.87938761 0.55864955 20.11776169 T 1 0.00023700 0.00109800 -0.00437700 0.00023700 0.00109800 -0.00437700 0.00000000 +Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00012200 0.80326200 1.10881100 0.00000000 +Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00007600 0.17488600 0.18893800 0.00000000 +Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00127100 0.18738200 0.41036700 0.00000000 +Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 -0.00024700 -0.02429800 0.04187700 0.00000000 +Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00399900 -0.61196100 -0.52783600 0.00000000 +Ir 6.66274729 7.02105505 19.18785126 T 1 -0.00499600 -0.00076600 0.00306900 -0.00499600 -0.00076600 0.00306900 0.00000000 +Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00050100 -0.74542000 0.74758200 0.00000000 +Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00023600 -0.18598200 -0.01888900 0.00000000 +Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00009200 -0.11975400 -0.08107800 0.00000000 +Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00010900 0.23386600 0.34698900 0.00000000 +Ir 6.65995400 4.10411604 18.76306735 T 1 0.00008300 -0.00294500 0.00254700 0.00008300 -0.00294500 0.00254700 0.00000000 +Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 -0.00036500 1.00113400 2.07017600 0.00000000 +Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00007500 0.03457600 -0.06198800 0.00000000 +Sc 8.87321525 8.62052575 19.61801527 T 1 0.02073000 -0.00512700 -0.02464800 0.02073000 -0.00512700 -0.02464800 0.00000000 +Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 -0.00016300 0.06743700 -0.98933900 0.00000000 +Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00020800 -0.06934000 -0.44118900 0.00000000 +Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00424100 0.04649700 0.00875700 0.00000000 +Sc 0.00137503 2.61073949 18.52960495 T 1 -0.00213000 -0.01292600 0.00536600 -0.00213000 -0.01292600 0.00536600 0.00000000 +Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00001800 -0.15625700 -1.06509500 0.00000000 +Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00014500 -0.07805300 -0.02961500 0.00000000 +Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00460400 -0.21757700 -0.23443100 0.00000000 +Sc 6.65909507 12.09666017 18.28851006 T 1 0.00036300 0.00813200 0.00919100 0.00036300 0.00813200 0.00919100 0.00000000 +Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00018900 -0.31238400 -0.77129600 0.00000000 +C 0.12919170 8.36836802 25.94605028 T 2 -0.01790100 -0.01678800 0.00717800 -0.01790100 -0.01678800 0.00717800 0.00000000 +H 0.82462137 8.35451432 26.80897294 T 2 0.00630600 0.00973500 -0.02912800 0.00630600 0.00973500 -0.02912800 0.00000000 +H 8.14369839 8.99820459 26.20573275 T 2 0.00720000 0.01013800 -0.00972000 0.00720000 0.01013800 -0.00972000 0.00000000 +H 8.65186523 7.33759272 25.75441704 T 2 -0.01163000 0.01106500 0.00968700 -0.01163000 0.01106500 0.00968700 0.00000000 +H 1.44712199 8.36233860 24.48681939 T 2 0.03774200 -0.01003100 0.00538500 0.03774200 -0.01003100 0.00538500 0.00000000 +O 0.73024267 8.95471093 24.77362236 T 2 -0.02346400 -0.02040500 -0.02110000 -0.02346400 -0.02040500 -0.02110000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz new file mode 100644 index 000000000..4451327f0 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz @@ -0,0 +1,520 @@ +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-130.0324365 energy=-130.0324365 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-130.01554172 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.12042700 0.12626200 0.05335300 0.00000000 +Ag 3.83782554 4.24051142 22.46985435 T 1 0.00049500 -0.00945600 -0.01139200 0.00049500 -0.00945600 -0.01139200 0.00000000 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.05118800 -0.02042400 -0.13102400 0.00000000 +Ag 4.10138702 2.00671148 25.51482582 T 1 -0.02633600 0.00961000 -0.01839800 -0.02633600 0.00961000 -0.01839800 0.00000000 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 -0.11750400 0.01120600 0.10642800 0.00000000 +Ag 2.10574389 8.01149720 19.34725428 T 1 0.02563800 -0.02293700 0.02847500 0.02563800 -0.02293700 0.02847500 0.00000000 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 -0.18664700 0.05654900 -0.16220700 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.11155900 -0.15099400 0.17924300 0.00000000 +Ag 1.31053627 5.56777763 22.62715721 T 1 0.03480500 -0.00835100 0.01464500 0.03480500 -0.00835100 0.01464500 0.00000000 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 -0.21846200 0.03808400 -0.01902600 0.00000000 +Ag 4.92927837 7.63044596 18.87937164 T 1 0.02195100 -0.00635100 0.00773900 0.02195100 -0.00635100 0.00773900 0.00000000 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 -0.03447500 -0.04895900 -0.06066600 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 -0.01797200 0.09811300 0.14385500 0.00000000 +Ag -1.62880886 6.09364080 18.75426865 T 1 0.00068400 -0.03082100 0.02037300 0.00068400 -0.03082100 0.02037300 0.00000000 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.01527500 0.18736000 0.09491700 0.00000000 +Ag 8.17533588 2.53205919 22.03480721 T 1 -0.00949100 -0.01038600 0.00091800 -0.00949100 -0.01038600 0.00091800 0.00000000 +Te 3.59918451 6.95642042 21.35005188 T 1 -0.01692100 -0.01408000 0.00121100 -0.01692100 -0.01408000 0.00121100 0.00000000 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 -0.15611900 -0.00587900 -0.00590200 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 -0.17141600 0.13061100 0.00726800 0.00000000 +Te 2.04023433 3.61287594 24.57645798 T 1 0.02894600 0.00361400 0.00782100 0.02894600 0.00361400 0.00782100 0.00000000 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.23454100 -0.02704000 -0.01855500 0.00000000 +Te -1.06868708 4.81639290 21.16823387 T 1 0.01270100 -0.01034600 0.04621400 0.01270100 -0.01034600 0.04621400 0.00000000 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.17374700 -0.06256600 0.00724900 0.00000000 +Te 8.82451248 1.42500544 24.50287819 T 1 0.00764600 0.03600300 0.01447200 0.00764600 0.03600300 0.01447200 0.00000000 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 -0.15638200 0.21961900 0.27046300 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.08038700 -0.13885000 -0.19614200 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 -0.01175100 0.09748600 0.17890600 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.05961200 -0.05208900 -0.08687000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.30701800 0.04197700 0.31565000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00971200 -0.06017200 0.06011300 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 -0.24348400 0.36767500 0.28970200 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.09549400 -0.26650800 -0.12739300 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.10814200 -0.09687900 0.05067900 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 -0.10516700 -0.16531300 -0.19048300 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.14269800 -0.11635000 -0.11133600 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 -0.24954400 0.32790500 0.27025100 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.06431300 -0.12748300 0.64210600 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 -0.19620100 -0.01954000 -0.05420200 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.44506400 0.22924300 0.04430200 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 -0.23476100 -0.14229100 -0.11589600 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 -0.10781900 -0.15159600 -0.43318300 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 -0.00262000 -0.04420700 -0.14215600 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.20286100 -0.21384400 -0.35173200 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.03081700 0.23661300 0.10568700 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 -0.25411000 0.23813700 -0.00259400 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.28210600 -0.19055900 -0.48086200 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 -0.03255800 -0.14015700 -0.10613500 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 -0.13838500 -0.14050000 -0.15536400 0.00000000 +C 5.11842537 2.50949717 27.30157471 T 2 0.02075500 0.03518000 0.01576600 0.02075500 0.03518000 0.01576600 0.00000000 +O 5.40355396 2.89926600 28.34737968 T 2 -0.00045700 0.00368400 0.00371400 -0.00045700 0.00368400 0.00371400 0.00000000 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.92836334 energy=-129.92836334 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.86349249 4.22389118 22.51352545 T 1 0.01482500 -0.00845500 -0.01792600 0.01482500 -0.00845500 -0.01792600 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.02450657 1.91833959 25.74031104 T 1 0.09905500 0.05514400 0.13728700 0.09905500 0.05514400 0.13728700 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.09696341 8.10373923 19.36386883 T 1 -0.01253200 0.00383700 -0.00510300 -0.01253200 0.00383700 -0.00510300 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.31703178 5.49907566 22.64655952 T 1 -0.01616700 -0.01521300 -0.00785500 -0.01616700 -0.01521300 -0.00785500 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.91493046 7.62573734 18.87095243 T 1 -0.00069300 -0.00060700 -0.00532900 -0.00069300 -0.00060700 -0.00532900 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.56746249 6.02535537 18.73859023 T 1 0.00327200 -0.00383800 -0.00102100 0.00327200 -0.00383800 -0.00102100 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.16335293 2.48766565 22.04503450 T 1 -0.00168000 -0.00243800 0.00440900 -0.00168000 -0.00243800 0.00440900 +Te 3.55339693 6.91881927 21.32666724 T 1 0.00063500 -0.00131000 -0.00581400 0.00063500 -0.00131000 -0.00581400 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.08866692 3.59681095 24.62317460 T 1 0.03510100 -0.05993600 -0.00914400 0.03510100 -0.05993600 -0.00914400 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08395698 4.78526584 21.20136627 T 1 0.01274100 0.00714300 0.01184200 0.01274100 0.00714300 0.01184200 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81301458 1.43586271 24.53602945 T 1 -0.00673900 0.00154800 0.00426500 -0.00673900 0.00154800 0.00426500 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.87809383 2.76481534 27.76764089 T 2 -0.05482700 -0.07040900 -0.20115300 -0.05482700 -0.07040900 -0.20115300 +O 5.11973026 3.45414954 28.65736369 T 2 -0.08536200 -0.12714900 -0.20042600 -0.08536200 -0.12714900 -0.20042600 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.80104792 energy=-129.80104792 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.85423976 4.21068879 22.53093667 T 1 0.01101700 -0.00749200 -0.00804600 0.01101700 -0.00749200 -0.00804600 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.89127166 1.85249879 25.57371677 T 1 0.02394700 0.01233800 0.01145900 0.02394700 0.01233800 0.01145900 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.09740439 8.10756375 19.36710491 T 1 -0.00204400 0.00465100 0.00090700 -0.00204400 0.00465100 0.00090700 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.31915052 5.52616264 22.63293812 T 1 -0.01427400 -0.00398800 -0.00919400 -0.01427400 -0.00398800 -0.00919400 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.91649232 7.62702799 18.87004671 T 1 -0.00653100 -0.00647100 -0.00019600 -0.00653100 -0.00647100 -0.00019600 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.57216228 6.02501299 18.73571936 T 1 0.00079500 0.00471600 0.00152800 0.00079500 0.00471600 0.00152800 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.16314283 2.48922058 22.04550967 T 1 0.00329700 0.00191600 0.00543600 0.00329700 0.00191600 0.00543600 +Te 3.55894991 6.91371788 21.32290346 T 1 0.00864600 0.00070900 -0.00802500 0.00864600 0.00070900 -0.00802500 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.03566681 3.66685722 24.64567442 T 1 0.00885800 -0.02006300 -0.00023900 0.00885800 -0.02006300 -0.00023900 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08364276 4.78516436 21.19458711 T 1 0.00770700 -0.00180700 0.00464700 0.00770700 -0.00180700 0.00464700 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81239137 1.43287240 24.53373126 T 1 -0.00811500 0.00566200 0.00096800 -0.00811500 0.00566200 0.00096800 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.94235519 2.87941356 28.03657142 T 2 -0.02467300 -0.02651500 -0.07675500 -0.02467300 -0.02651500 -0.07675500 +O 5.20426684 3.59899127 28.89152498 T 2 -0.03851400 -0.04931300 -0.07910800 -0.03851400 -0.04931300 -0.07910800 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.76634068 energy=-129.76634068 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.84975948 4.20935559 22.53971498 T 1 0.00794600 -0.00126700 -0.00182300 0.00794600 -0.00126700 -0.00182300 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.82100314 1.81804544 25.51623382 T 1 0.00367700 0.01043600 0.00079600 0.00367700 0.01043600 0.00079600 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.09064661 8.11612533 19.37860200 T 1 -0.00540700 0.00149500 -0.00475700 -0.00540700 0.00149500 -0.00475700 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.31374705 5.54085444 22.62930890 T 1 -0.00333300 -0.00689000 0.00039000 -0.00333300 -0.00689000 0.00039000 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.91124114 7.62508607 18.86777129 T 1 -0.00658600 -0.00124800 0.01178600 -0.00658600 -0.00124800 0.01178600 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.56654145 6.02061296 18.73209916 T 1 0.00098400 0.00485000 0.00024900 0.00098400 0.00485000 0.00024900 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.16536893 2.49168843 22.04445298 T 1 -0.00583500 -0.00541900 -0.00117300 -0.00583500 -0.00541900 -0.00117300 +Te 3.55951035 6.91308375 21.32276888 T 1 0.01340500 -0.00203500 -0.01380300 0.01340500 -0.00203500 -0.01380300 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.02657789 3.69859880 24.65833353 T 1 -0.00433200 -0.00014100 0.00312700 -0.00433200 -0.00014100 0.00312700 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08076220 4.78708149 21.19430845 T 1 -0.01287800 -0.00008700 -0.00219600 -0.01287800 -0.00008700 -0.00219600 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81016241 1.43178451 24.53069058 T 1 -0.00004100 0.00473600 0.00498500 -0.00004100 0.00473600 0.00498500 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.01868493 3.00123969 28.30777638 T 2 -0.00433100 -0.00514200 -0.01743700 -0.00433100 -0.00514200 -0.01743700 +O 5.28993261 3.73769413 29.14482703 T 2 -0.01847200 -0.01696000 -0.02057900 -0.01847200 -0.01696000 -0.02057900 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.75757818 energy=-129.75757818 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.84870016 4.20479520 22.56527150 T 1 0.00794100 0.00319100 0.00121800 0.00794100 0.00319100 0.00121800 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.69606511 1.75656886 25.51683319 T 1 0.00205000 -0.00247400 0.00800400 0.00205000 -0.00247400 0.00800400 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.09092591 8.12998933 19.38706112 T 1 -0.00198900 0.00053200 -0.00145700 -0.00198900 0.00053200 -0.00145700 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.30415163 5.54094904 22.61524192 T 1 0.00014100 -0.00514900 0.00141000 0.00014100 -0.00514900 0.00141000 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.90990937 7.62332863 18.86977716 T 1 -0.00249900 0.00202500 -0.00057100 -0.00249900 0.00202500 -0.00057100 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.56335504 6.01681955 18.72820549 T 1 -0.00277900 0.00974100 0.00118200 -0.00277900 0.00974100 0.00118200 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.16106584 2.48669630 22.04703966 T 1 -0.00084500 -0.00619200 0.00503600 -0.00084500 -0.00619200 0.00503600 +Te 3.56452865 6.89949396 21.31835416 T 1 0.00018600 -0.00231200 -0.00413900 0.00018600 -0.00231200 -0.00413900 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.01084484 3.72151677 24.67058109 T 1 -0.00585300 -0.00666200 -0.00126500 -0.00585300 -0.00666200 -0.00126500 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08784422 4.77924290 21.19031289 T 1 -0.00650800 0.00106300 -0.00776600 -0.00650800 0.00106300 -0.00776600 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81162836 1.42899111 24.53293461 T 1 0.00307300 0.00043800 0.00130100 0.00307300 0.00043800 0.00130100 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.10768962 3.12571205 28.56938769 T 2 -0.00422300 0.00442100 0.00232000 -0.00422300 0.00442100 0.00232000 +O 5.35728542 3.89662761 29.38214200 T 2 -0.00295000 -0.01521600 -0.00927200 -0.00295000 -0.01521600 -0.00927200 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.75214625 energy=-129.75214625 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.85471699 4.20947266 22.58891383 T 1 -0.00052500 0.00606200 -0.00117900 -0.00052500 0.00606200 -0.00117900 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.65762780 1.73357659 25.52071373 T 1 0.02750700 0.00131600 0.00931900 0.02750700 0.00131600 0.00931900 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.08926130 8.13280128 19.39003258 T 1 0.00135000 -0.00815100 -0.00358400 0.00135000 -0.00815100 -0.00358400 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.15046423 3.29822101 28.83362459 T 2 -0.00281300 0.00461200 0.00407000 -0.00281300 0.00461200 0.00407000 +O 5.36430567 4.07569859 29.65058877 T 2 0.00068500 -0.01352600 -0.00526300 0.00068500 -0.01352600 -0.00526300 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.7480203 energy=-129.7480203 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.89423528 4.20102102 22.63677285 T 1 0.00633300 -0.00482800 0.01526800 0.00633300 -0.00482800 0.01526800 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.66142751 1.73030345 25.52084320 T 1 0.02759800 -0.00697100 0.00762300 0.02759800 -0.00697100 0.00762300 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.08922266 8.13625604 19.39039080 T 1 0.00269800 0.00216100 -0.00548800 0.00269800 0.00216100 -0.00548800 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.31492994 5.48343460 22.62276960 T 1 -0.00025200 -0.00144200 -0.00955900 -0.00025200 -0.00144200 -0.00955900 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.90944103 7.62261887 18.87131571 T 1 -0.01463000 0.00173200 0.00092300 -0.01463000 0.00173200 0.00092300 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.56826501 6.02046979 18.72803195 T 1 0.00693100 0.00300200 -0.00244000 0.00693100 0.00300200 -0.00244000 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.15631066 2.47467856 22.05043167 T 1 0.00163300 -0.00106900 -0.00122600 0.00163300 -0.00106900 -0.00122600 +Te 3.55158048 6.87673204 21.31472400 T 1 0.00942700 -0.00107800 0.00097500 0.00942700 -0.00107800 0.00097500 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.00104515 3.71339648 24.70462768 T 1 -0.00602200 0.01512100 0.02301200 -0.00602200 0.01512100 0.02301200 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.09248374 4.77131757 21.18476564 T 1 0.00437300 -0.00002100 -0.01060000 0.00437300 -0.00002100 -0.01060000 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81275662 1.42877594 24.53823694 T 1 0.00320600 -0.00166300 0.00201700 0.00320600 -0.00166300 0.00201700 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.16301740 3.50197737 29.08226370 T 2 -0.00257500 0.00765200 0.00507200 -0.00257500 0.00765200 0.00507200 +O 5.36467712 4.29264701 29.88987177 T 2 -0.00094800 -0.01337200 -0.00916000 -0.00094800 -0.01337200 -0.00916000 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.74355149 energy=-129.74355149 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.89991147 4.19724454 22.64620552 T 1 0.01033100 0.01373400 0.00969600 0.01033100 0.01373400 0.00969600 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.68292568 1.73615919 25.51813370 T 1 0.01251500 -0.00831100 0.00303900 0.01251500 -0.00831100 0.00303900 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.08909604 8.14261083 19.39163368 T 1 0.00047200 -0.00143100 0.00424500 0.00047200 -0.00143100 0.00424500 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.31778952 5.46911043 22.62114648 T 1 -0.00343100 -0.01576600 -0.00113200 -0.00343100 -0.01576600 -0.00113200 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.90745641 7.62456638 18.87083569 T 1 -0.00317600 -0.00374100 0.00214600 -0.00317600 -0.00374100 0.00214600 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.56953194 6.02342624 18.72719592 T 1 0.00498100 -0.00075000 -0.00505500 0.00498100 -0.00075000 -0.00505500 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.15843421 2.47354568 22.04642664 T 1 0.00010300 -0.00017000 0.00032100 0.00010300 -0.00017000 0.00032100 +Te 3.55490807 6.87596648 21.31224667 T 1 -0.01366900 -0.00888200 -0.00082500 -0.01366900 -0.00888200 -0.00082500 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.00835054 3.71480143 24.71495533 T 1 -0.01116900 0.00975400 0.00197700 -0.01116900 0.00975400 0.00197700 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.15394867 3.72255809 29.33334441 T 2 0.00081900 0.01065100 0.01181000 0.00081900 0.01065100 0.01181000 +O 5.35586847 4.49687035 30.15688553 T 2 -0.00498400 -0.01853100 -0.01726800 -0.00498400 -0.01853100 -0.01726800 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.73838916 energy=-129.73838916 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.90981471 4.19650936 22.66032419 T 1 0.00256800 -0.00482800 0.00473900 0.00256800 -0.00482800 0.00473900 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.69064983 1.73931990 25.51759775 T 1 -0.00580700 -0.00304000 0.00329000 -0.00580700 -0.00304000 0.00329000 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.08838840 8.14236143 19.39301153 T 1 0.00167900 -0.00161000 -0.01052200 0.00167900 -0.00161000 -0.01052200 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.32186996 5.45578175 22.61972894 T 1 -0.01572900 0.00078100 0.00898800 -0.01572900 0.00078100 0.00898800 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.90579137 7.62502474 18.87010700 T 1 -0.00029100 0.00023200 0.00256700 -0.00029100 0.00023200 0.00256700 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -1.57502812 6.03167105 18.72670017 T 1 0.00135000 -0.00749300 -0.00514800 0.00135000 -0.00749300 -0.00514800 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 8.15703758 2.47575665 22.04965024 T 1 -0.00341800 -0.00154600 -0.00000100 -0.00341800 -0.00154600 -0.00000100 +Te 3.55153993 6.87386920 21.31279615 T 1 0.00232700 -0.00884800 -0.00480600 0.00232700 -0.00884800 -0.00480600 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.01010837 3.71782613 24.72309191 T 1 -0.00340800 0.00190600 -0.00707800 -0.00340800 0.00190600 -0.00707800 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08629381 4.76548213 21.17312078 T 1 -0.00027800 -0.00332900 -0.00125200 -0.00027800 -0.00332900 -0.00125200 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.81738091 1.43156333 24.53728114 T 1 -0.00543900 -0.00498000 0.00183200 -0.00543900 -0.00498000 0.00183200 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.16227755 3.97192850 29.57715052 T 2 0.00013500 0.00216000 0.00732700 0.00013500 0.00216000 0.00732700 +O 5.37391986 4.69704816 30.44199135 T 2 -0.00013700 -0.00810200 -0.00733900 -0.00013700 -0.00810200 -0.00733900 +50 +Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-129.72823587 energy=-129.72823587 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-129.71109362 pbc="T T T" +Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.13910500 0.13839000 0.08166200 0.00000000 +Ag 3.87429930 4.21697968 22.56395519 T 1 -0.00882200 -0.01563400 0.01057700 -0.00882200 -0.01563400 0.01057700 0.00000000 +Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.06776200 0.03386000 -0.16210500 0.00000000 +Ag 3.73106594 1.76612322 25.51429786 T 1 -0.01187200 -0.02313900 -0.00314100 -0.01187200 -0.02313900 -0.00314100 0.00000000 +Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 -0.11818900 0.01076200 0.11856800 0.00000000 +Ag 2.05750405 8.15289293 19.41188307 T 1 -0.00807600 -0.00642900 -0.02358000 -0.00807600 -0.00642900 -0.02358000 0.00000000 +Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 -0.22339300 0.04399100 -0.17352800 0.00000000 +Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.22259400 -0.08605200 0.27130700 0.00000000 +Ag 1.31612782 5.53066456 22.61416969 T 1 0.01804600 -0.01033700 0.02335600 0.01804600 -0.01033700 0.02335600 0.00000000 +Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 -0.26579600 0.00357700 -0.30783000 0.00000000 +Ag 4.88652742 7.62570076 18.86741139 T 1 0.01540800 0.00882900 -0.01091900 0.01540800 0.00882900 -0.01091900 0.00000000 +Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 -0.03186100 -0.04458300 -0.06259500 0.00000000 +Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 -0.01983700 0.10748200 0.14763200 0.00000000 +Ag -1.60769166 6.06662247 18.74336232 T 1 0.00400900 -0.03013400 0.01748800 0.00400900 -0.03013400 0.01748800 0.00000000 +Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.01363700 0.19164100 0.10275000 0.00000000 +Ag 8.16993687 2.51816233 22.02754917 T 1 -0.01236800 -0.01333000 0.00913100 -0.01236800 -0.01333000 0.00913100 0.00000000 +Te 3.55863391 6.92443362 21.30990412 T 1 0.01316500 -0.02561400 0.03309400 0.01316500 -0.02561400 0.03309400 0.00000000 +Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 -0.25337200 0.04544000 0.03323100 0.00000000 +Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 -0.04471900 0.07338500 0.17325600 0.00000000 +Te 2.04141856 3.72016516 24.67107497 T 1 -0.02643300 0.01708500 -0.00548300 -0.02643300 0.01708500 -0.00548300 0.00000000 +Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.24808900 0.00403000 0.01613300 0.00000000 +Te -1.07467263 4.79861396 21.17794086 T 1 -0.00381800 0.01240000 -0.00504300 -0.00381800 0.01240000 -0.00504300 0.00000000 +Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.19250000 -0.06073700 0.02468300 0.00000000 +Te 8.83928140 1.42967084 24.49643433 T 1 -0.01901800 0.00070200 0.03341500 -0.01901800 0.00070200 0.03341500 0.00000000 +Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 -0.15234700 0.21971400 0.26968200 0.00000000 +Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.08852800 -0.13355800 -0.18835600 0.00000000 +Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 -0.00914200 0.09328500 0.17207500 0.00000000 +Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.06167000 -0.05081500 -0.08747100 0.00000000 +Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.30802400 0.03692300 0.31404400 0.00000000 +Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.01216300 -0.06051800 0.06045100 0.00000000 +Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 -0.24101000 0.36821900 0.28916400 0.00000000 +Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.10190100 -0.26745300 -0.12261400 0.00000000 +Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.14142500 -0.15073000 0.02569600 0.00000000 +Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 -0.10586700 -0.16519900 -0.18942700 0.00000000 +Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.14055000 -0.11486000 -0.11610500 0.00000000 +Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 -0.25823800 0.32517000 0.26719300 0.00000000 +Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.07219500 -0.13192500 0.63867100 0.00000000 +Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 -0.19335300 -0.02214000 -0.05978600 0.00000000 +Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.44272500 0.23318800 0.04436800 0.00000000 +Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 -0.24066400 -0.13198400 -0.10700400 0.00000000 +Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 -0.12200100 -0.15279500 -0.41626800 0.00000000 +Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00104500 -0.04890400 -0.14940600 0.00000000 +Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.20003400 -0.21195100 -0.35259000 0.00000000 +Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.01104000 0.23546600 0.08433600 0.00000000 +Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 -0.25758500 0.23498100 -0.00613900 0.00000000 +Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.28886600 -0.17304500 -0.45080500 0.00000000 +Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 -0.03253000 -0.13705200 -0.09665500 0.00000000 +Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 -0.14370500 -0.15569300 -0.16284400 0.00000000 +C 5.18944651 4.28666717 29.66813654 T 2 0.00205300 -0.00368400 0.02479700 0.00205300 -0.00368400 0.02479700 0.00000000 +O 5.36412725 4.82030506 30.66994728 T 2 -0.00251700 -0.01022500 -0.02706800 -0.00251700 -0.01022500 -0.02706800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz new file mode 100644 index 000000000..c515da75a --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz @@ -0,0 +1,710 @@ +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-237.29061133 energy=-237.29061133 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-237.25792102 pbc="T T T" +In 5.64096573 5.60570408 17.43764775 T 1 -0.02011000 -0.02781800 0.01972100 -0.02011000 -0.02781800 0.01972100 0.00000000 +In -1.62464475 12.53358529 17.36866873 T 1 0.00626700 0.00439400 0.00896500 0.00626700 0.00439400 0.00896500 0.00000000 +In 2.27577055 5.75603237 19.24378002 T 1 0.02538200 -0.01288200 0.01035000 0.02538200 -0.01288200 0.01035000 0.00000000 +In 2.34323888 12.74017058 19.02110685 T 1 -0.00027600 -0.01579200 0.00169800 -0.00027600 -0.01579200 0.00169800 0.00000000 +Cu 0.15478875 1.62343397 16.56050250 T 1 -0.00120100 -0.00692500 -0.01213900 -0.00120100 -0.00692500 -0.01213900 0.00000000 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.10489700 0.01378600 0.08748900 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.17474500 0.15231000 0.20067900 0.00000000 +Cu 3.96109287 9.08031024 18.74854047 T 1 0.00828200 0.00830200 -0.00719900 0.00828200 0.00830200 -0.00719900 0.00000000 +Se 0.82559658 4.41576991 17.35168024 T 1 -0.00072600 -0.01578700 -0.01537500 -0.00072600 -0.01578700 -0.01537500 0.00000000 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.01804300 0.16930500 0.13258600 0.00000000 +Se 4.51217037 4.50337800 19.53075452 T 1 0.00810900 0.01445800 -0.01367100 0.00810900 0.01445800 -0.01367100 0.00000000 +Se -2.80054908 11.33222371 19.46756524 T 1 0.00152700 -0.01412600 -0.01186500 0.00152700 -0.01412600 -0.01186500 0.00000000 +Se 5.32679862 1.27602310 17.48112462 T 1 -0.01178000 0.00087300 0.00915000 -0.01178000 0.00087300 0.00915000 0.00000000 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.07966700 -0.07356600 -0.14949700 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.10681100 -0.34317400 -0.17600000 0.00000000 +Se 1.85179818 8.27770500 19.47572891 T 1 -0.01432400 0.01839900 0.00642800 -0.01432400 0.01839900 0.00642800 0.00000000 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.71958900 0.03181400 0.36008800 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.75110800 0.00327300 0.23078600 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29677000 -0.53831800 -0.40107800 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29952600 -0.57994900 -0.63944800 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.06476600 0.30350400 0.06069600 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.65485900 0.50605500 0.92390900 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70148700 -0.58161200 0.92012000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16400000 0.00404300 -0.00495300 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.18329000 0.34154900 -0.02273000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10535400 0.06197100 -0.14841500 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09746000 0.19077500 0.05028100 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.14297500 0.11560200 -0.05410200 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04851800 0.34501000 -0.39023400 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22427600 -0.16510300 -0.30459800 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31166200 0.08411600 -0.30473800 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.09128000 -0.03689600 -0.31742400 0.00000000 +In 12.97072529 5.59651266 17.39075335 T 1 -0.01797300 -0.00108800 0.00096200 -0.01797300 -0.00108800 0.00096200 0.00000000 +In 5.65990690 12.53006848 17.37332538 T 1 0.00371000 0.00311600 0.00669900 0.00371000 0.00311600 0.00669900 0.00000000 +In 9.66636441 5.92055332 19.06025306 T 1 -0.00832800 0.02731800 0.01234600 -0.00832800 0.02731800 0.01234600 0.00000000 +In 9.63055140 12.74768561 19.01769333 T 1 -0.00310200 0.00483600 0.00284800 -0.00310200 0.00483600 0.00284800 0.00000000 +Cu 7.41612922 1.55262594 16.52100751 T 1 -0.01190400 -0.01026400 0.00194100 -0.01190400 -0.01026400 0.00194100 0.00000000 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.08495900 0.03556600 0.09571500 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.18864300 0.14947500 0.20394000 0.00000000 +Cu 11.23287900 9.06567928 18.73581555 T 1 0.00373900 0.01187900 -0.00480900 0.00373900 0.01187900 -0.00480900 0.00000000 +Se 8.12146625 4.47093183 17.38504391 T 1 0.00382000 -0.00515800 -0.01660900 0.00382000 -0.00515800 -0.01660900 0.00000000 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00961300 0.20207600 0.13298200 0.00000000 +Se 11.78827045 4.55831855 19.50809793 T 1 0.00114600 -0.01432300 0.01370500 0.00114600 -0.01432300 0.01370500 0.00000000 +Se 4.49562813 11.32962788 19.47804418 T 1 0.00416300 0.00204700 0.00445800 0.00416300 0.00204700 0.00445800 0.00000000 +Se 12.62353779 1.28103216 17.47798955 T 1 0.00831300 -0.00034800 -0.00863000 0.00831300 -0.00034800 -0.00863000 0.00000000 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.07278900 -0.05624100 -0.15181800 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09671900 -0.35351600 -0.19352400 0.00000000 +Se 9.10504753 8.34946802 19.52492546 T 1 -0.00252400 -0.00857100 -0.01328700 -0.00252400 -0.00857100 -0.01328700 0.00000000 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.74031800 0.03314400 0.32669400 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.74892900 0.00341500 0.23339200 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.34651800 -0.54795300 -0.44099100 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29905600 -0.58107200 -0.64587500 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.05960800 0.30050800 0.05977000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.66783500 0.51048700 0.91752900 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70316300 -0.58144200 0.91977100 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16248000 0.01051000 -0.01585100 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.16283900 0.34089300 -0.00648800 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10048700 0.06530800 -0.14717500 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.11942500 0.16507000 0.01880900 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.13826300 0.11430100 -0.04911400 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04745700 0.34408600 -0.38015400 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22767900 -0.16804400 -0.31285800 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31524700 0.08140100 -0.30747900 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.11326100 -0.03148300 -0.29079400 0.00000000 +C 1.02985342 5.00315955 21.48367227 T 2 0.00329300 -0.02284200 -0.00983000 0.00329300 -0.02284200 -0.00983000 0.00000000 +C 0.68220821 3.70703592 21.36633671 T 2 0.00900300 -0.00824300 0.01165800 0.00900300 -0.00824300 0.01165800 0.00000000 +H 1.85363772 5.20552460 22.17771921 T 2 0.00635200 0.00990800 -0.00938300 0.00635200 0.00990800 -0.00938300 0.00000000 +H 0.20651402 5.72545821 21.45209413 T 2 -0.02012900 -0.01482800 -0.00578800 -0.02012900 -0.01482800 -0.00578800 0.00000000 +O 0.42843267 2.58178041 21.18823927 T 2 0.02348600 0.03248300 -0.00224400 0.02348600 0.03248300 -0.00224400 0.00000000 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.2494278 energy=-237.2494278 pbc="T T T" +In 5.63236772 5.60026779 17.45034619 T 1 -0.00095500 0.00835900 -0.00807400 -0.00095500 0.00835900 -0.00807400 +In -1.62561316 12.53329550 17.37341028 T 1 0.00400900 0.00185000 -0.00330000 0.00400900 0.00185000 -0.00330000 +In 2.26499615 5.74825529 19.29826177 T 1 -0.01468800 -0.00951900 0.01137800 -0.01468800 -0.00951900 0.01137800 +In 2.33597262 12.72165939 19.03610386 T 1 0.00657100 -0.00698300 -0.00238900 0.00657100 -0.00698300 -0.00238900 +Cu 0.14867278 1.60458846 16.55137218 T 1 0.00035200 0.00558500 -0.00361600 0.00035200 0.00558500 -0.00361600 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.93825118 9.04002973 18.74098901 T 1 -0.00204400 0.00937300 0.00395600 -0.00204400 0.00937300 0.00395600 +Se 0.82956447 4.42159025 17.37005241 T 1 0.00638100 -0.00022800 0.02674900 0.00638100 -0.00022800 0.02674900 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.51031599 4.50711280 19.55411082 T 1 0.00837400 -0.01736400 -0.00529100 0.00837400 -0.01736400 -0.00529100 +Se -2.80258070 11.32977356 19.46805169 T 1 0.00202800 -0.00375000 0.00089800 0.00202800 -0.00375000 0.00089800 +Se 5.31293189 1.26133815 17.47649840 T 1 0.00616400 0.00380700 0.00989500 0.00616400 0.00380700 0.00989500 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.82457189 8.27377403 19.50040675 T 1 -0.00622700 -0.02336600 -0.00968300 -0.00622700 -0.02336600 -0.00968300 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.96891032 5.59570744 17.40965459 T 1 -0.00249100 -0.01123300 -0.00566000 -0.00249100 -0.01123300 -0.00566000 +In 5.65356608 12.52611340 17.38615246 T 1 -0.00048400 -0.00308700 0.00440600 -0.00048400 -0.00308700 0.00440600 +In 9.66472036 5.91791370 19.06709948 T 1 -0.00054200 0.00770400 0.00065600 -0.00054200 0.00770400 0.00065600 +In 9.62868936 12.74713512 19.01924723 T 1 -0.00021400 -0.00167000 0.00102800 -0.00021400 -0.00167000 0.00102800 +Cu 7.40010575 1.51762304 16.50566034 T 1 0.00418500 0.00726200 0.00207500 0.00418500 0.00726200 0.00207500 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23371311 9.06778067 18.73354182 T 1 -0.00294300 0.00139300 0.00011800 -0.00294300 0.00139300 0.00011800 +Se 8.11960836 4.47369056 17.38495932 T 1 0.00183100 -0.00140600 0.00373600 0.00183100 -0.00140600 0.00373600 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.78599477 4.55525693 19.52352596 T 1 -0.00140700 -0.00221100 -0.00190500 -0.00140700 -0.00221100 -0.00190500 +Se 4.47777125 11.29396719 19.47601443 T 1 0.00075900 0.01548200 -0.00646100 0.00075900 0.01548200 -0.00646100 +Se 12.62206125 1.28115306 17.47859359 T 1 -0.00488700 -0.00272200 0.00420500 -0.00488700 -0.00272200 0.00420500 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.10392827 8.34903278 19.52189977 T 1 0.00488600 -0.00454500 -0.00131600 0.00488600 -0.00454500 -0.00131600 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.10697301 4.97510101 21.80072683 T 2 0.00209100 0.02219400 -0.04841800 0.00209100 0.02219400 -0.04841800 +C 0.77754729 3.67407039 21.77988956 T 2 0.00830100 0.00207900 -0.04830500 0.00830100 0.00207900 -0.04830500 +H 1.99400428 5.23337029 22.38958055 T 2 0.00295800 0.01792200 -0.04471700 0.00295800 0.01792200 -0.04471700 +H 0.26807619 5.68033924 21.79731824 T 2 0.02943500 0.00441400 -0.04795400 0.02943500 0.00441400 -0.04795400 +O 0.51686959 2.53765892 21.68937182 T 2 0.01420600 0.02763000 -0.04968500 0.01420600 0.02763000 -0.04968500 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.1646007 energy=-237.1646007 pbc="T T T" +In 5.64851027 5.60095809 17.43966421 T 1 -0.00357000 -0.00123200 -0.00230800 -0.00357000 -0.00123200 -0.00230800 +In -1.62720544 12.53232198 17.37519152 T 1 0.00213100 0.00102900 -0.00137800 0.00213100 0.00102900 -0.00137800 +In 2.30793597 5.78531254 19.25151257 T 1 -0.00184300 -0.00929300 0.00636600 -0.00184300 -0.00929300 0.00636600 +In 2.33542850 12.72234551 19.03596148 T 1 0.01180800 -0.00642000 -0.00241000 0.01180800 -0.00642000 -0.00241000 +Cu 0.13950124 1.58008857 16.54371257 T 1 -0.00362100 0.00586300 -0.00236200 -0.00362100 0.00586300 -0.00236200 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.93063807 9.03733043 18.73682248 T 1 -0.00043200 0.00282500 0.00239400 -0.00043200 0.00282500 0.00239400 +Se 0.84125142 4.43124576 17.38026472 T 1 0.00073300 -0.00452300 0.01784400 0.00073300 -0.00452300 0.01784400 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.52123949 4.51218439 19.54882172 T 1 -0.00975900 -0.01045500 0.00579900 -0.00975900 -0.01045500 0.00579900 +Se -2.80184731 11.32663498 19.46968714 T 1 0.00193400 -0.00087400 -0.00510500 0.00193400 -0.00087400 -0.00510500 +Se 5.31237895 1.26195276 17.47616818 T 1 0.01355700 -0.00072600 0.00878900 0.01355700 -0.00072600 0.00878900 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.81472696 8.28332463 19.50727907 T 1 -0.00428400 -0.01062900 -0.00547500 -0.00428400 -0.01062900 -0.00547500 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97323439 5.59410239 17.41566328 T 1 -0.00487600 0.00096500 -0.00527700 -0.00487600 0.00096500 -0.00527700 +In 5.65452660 12.52663965 17.38498355 T 1 -0.00005900 -0.00385100 0.00227300 -0.00005900 -0.00385100 0.00227300 +In 9.67651291 5.92103954 19.07119528 T 1 -0.00349200 -0.00201400 -0.00585200 -0.00349200 -0.00201400 -0.00585200 +In 9.62845931 12.74434532 19.02212400 T 1 0.00191800 -0.00426400 0.00259100 0.00191800 -0.00426400 0.00259100 +Cu 7.40022721 1.51448613 16.50464505 T 1 -0.00408000 0.00877500 0.00555900 -0.00408000 0.00877500 0.00555900 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23096196 9.06578605 18.73317122 T 1 0.00285200 0.00153800 -0.00209600 0.00285200 0.00153800 -0.00209600 +Se 8.13020310 4.47501564 17.38408264 T 1 0.00076100 -0.00002100 0.01074400 0.00076100 -0.00002100 0.01074400 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.78867864 4.54835314 19.52317277 T 1 0.00007500 0.00301800 0.00402000 0.00007500 0.00301800 0.00402000 +Se 4.47681255 11.29228332 19.47184643 T 1 -0.00323200 0.01339800 -0.00394400 -0.00323200 0.01339800 -0.00394400 +Se 12.61543509 1.27745290 17.48130872 T 1 -0.00549800 -0.01068100 0.00041200 -0.00549800 -0.01068100 0.00041200 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09957326 8.34822016 19.51874493 T 1 0.00402300 0.00176600 0.00724400 0.00402300 0.00176600 0.00724400 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.05062167 4.90805127 22.18336484 T 2 0.00204000 0.00261300 -0.05589500 0.00204000 0.00261300 -0.05589500 +C 0.73239351 3.61734666 22.09688551 T 2 0.00821000 0.00808100 -0.04235900 0.00821000 0.00808100 -0.04235900 +H 1.98180520 5.16926274 22.69181835 T 2 0.01377700 0.01650100 -0.04378200 0.01377700 0.01650100 -0.04378200 +H 0.24014161 5.63944738 22.12782371 T 2 0.02327600 0.00171200 -0.04599200 0.02327600 0.00171200 -0.04599200 +O 0.47076898 2.47914437 21.97172272 T 2 0.01465400 0.02330500 -0.02386900 0.01465400 0.02330500 -0.02386900 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.11044505 energy=-237.11044505 pbc="T T T" +In 5.67306546 5.60197138 17.42305132 T 1 -0.00847300 -0.00783600 0.00315700 -0.00847300 -0.00783600 0.00315700 +In -1.62650087 12.53243697 17.37476669 T 1 0.00052400 0.00028300 -0.00346900 0.00052400 0.00028300 -0.00346900 +In 2.36107421 5.83866552 19.16545511 T 1 0.00260300 -0.00638900 -0.00890700 0.00260300 -0.00638900 -0.00890700 +In 2.33716266 12.72169273 19.03382570 T 1 0.01226900 -0.00603600 0.00086100 0.01226900 -0.00603600 0.00086100 +Cu 0.13032880 1.55930597 16.53437066 T 1 -0.00567300 0.00036900 -0.00484600 -0.00567300 0.00036900 -0.00484600 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.92782409 9.03884387 18.73195602 T 1 -0.01466200 -0.00446300 0.00921100 -0.01466200 -0.00446300 0.00921100 +Se 0.84948334 4.44225261 17.37978414 T 1 -0.00196100 -0.01134600 0.02512400 -0.00196100 -0.01134600 0.02512400 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.52975084 4.52810045 19.53156445 T 1 -0.01451000 -0.00502000 0.00935500 -0.01451000 -0.00502000 0.00935500 +Se -2.79680248 11.32430602 19.46943576 T 1 0.00226300 -0.00545600 0.00327800 0.00226300 -0.00545600 0.00327800 +Se 5.31230108 1.25963580 17.47681743 T 1 0.01249700 0.00137200 0.00811500 0.01249700 0.00137200 0.00811500 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.80378838 8.29735242 19.51252307 T 1 0.01409400 0.00561600 -0.00146400 0.01409400 0.00561600 -0.00146400 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97529980 5.59552825 17.41632340 T 1 -0.00616400 0.00167400 -0.00364800 -0.00616400 0.00167400 -0.00364800 +In 5.65687647 12.52708632 17.38330894 T 1 -0.00416500 -0.00187200 0.00505000 -0.00416500 -0.00187200 0.00505000 +In 9.69109871 5.92820698 19.07789980 T 1 -0.01087500 -0.00735500 -0.01239800 -0.01087500 -0.00735500 -0.01239800 +In 9.63133171 12.73725703 19.02545995 T 1 0.00146000 -0.01262200 -0.00228900 0.00146000 -0.01262200 -0.00228900 +Cu 7.39856698 1.50910014 16.50251297 T 1 -0.00040500 0.01015500 0.00591400 -0.00040500 0.01015500 0.00591400 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23095478 9.06347436 18.73305827 T 1 0.00227700 0.00348800 -0.00057500 0.00227700 0.00348800 -0.00057500 +Se 8.14405066 4.47361205 17.38872947 T 1 0.00707300 0.00052400 0.01505900 0.00707300 0.00052400 0.01505900 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.79731469 4.54752477 19.52407719 T 1 -0.00278700 0.00649300 -0.00239600 -0.00278700 0.00649300 -0.00239600 +Se 4.47889926 11.29249171 19.46958551 T 1 -0.00649800 0.01009700 -0.00187100 -0.00649800 0.01009700 -0.00187100 +Se 12.60836190 1.26877207 17.47843278 T 1 -0.01349100 -0.00567600 -0.00796700 -0.01349100 -0.00567600 -0.00796700 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09877867 8.35160753 19.52130723 T 1 0.00742800 0.00077600 0.00123300 0.00742800 0.00077600 0.00123300 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.98610032 4.83874163 22.56114987 T 2 0.01352700 0.00399200 -0.02914200 0.01352700 0.00399200 -0.02914200 +C 0.68145396 3.55765705 22.41209391 T 2 0.00187500 0.01181100 -0.03235800 0.00187500 0.01181100 -0.03235800 +H 1.94217599 5.10603032 23.01436902 T 2 -0.00198100 0.00815900 -0.02718200 -0.00198100 0.00815900 -0.02718200 +H 0.20607362 5.58949171 22.42450056 T 2 0.00779600 0.00142800 -0.01937900 0.00779600 0.00142800 -0.01937900 +O 0.42180644 2.41973594 22.25205493 T 2 0.00416500 0.00147200 -0.00466000 0.00416500 0.00147200 -0.00466000 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.08155684 energy=-237.08155684 pbc="T T T" +In 5.67992043 5.60061255 17.41855030 T 1 -0.00303400 -0.00607000 0.00420500 -0.00303400 -0.00607000 0.00420500 +In -1.62621353 12.53214440 17.37516868 T 1 -0.00250500 -0.00155800 -0.00038400 -0.00250500 -0.00155800 -0.00038400 +In 2.38653565 5.87784461 19.12899188 T 1 0.01432600 -0.02311600 -0.01340700 0.01432600 -0.02311600 -0.01340700 +In 2.33995871 12.72138788 19.03348786 T 1 0.00668900 -0.00733100 -0.00225400 0.00668900 -0.00733100 -0.00225400 +Cu 0.12419676 1.54589075 16.52778955 T 1 -0.00537100 -0.00780200 -0.01168300 -0.00537100 -0.00780200 -0.01168300 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.92502722 9.04049715 18.73075298 T 1 -0.01394000 -0.01017500 0.00478700 -0.01394000 -0.01017500 0.00478700 +Se 0.85790042 4.45287320 17.38474802 T 1 -0.00301600 -0.00456500 0.01599100 -0.00301600 -0.00456500 0.01599100 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.52602014 4.53204389 19.52430072 T 1 -0.01662100 0.00313500 0.01283900 -0.01662100 0.00313500 0.01283900 +Se -2.79616198 11.32247342 19.47014241 T 1 -0.00046500 -0.00680900 -0.00305400 -0.00046500 -0.00680900 -0.00305400 +Se 5.31279700 1.25841730 17.47640089 T 1 0.00448200 0.00235600 0.01138400 0.00448200 0.00235600 0.01138400 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.79594375 8.31518425 19.52015219 T 1 0.01451000 0.01274200 -0.00414200 0.01451000 0.01274200 -0.00414200 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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11.23039338 9.06150857 18.73255394 T 1 0.00031500 0.00471900 0.00321600 0.00031500 0.00471900 0.00321600 +Se 8.14859453 4.47296773 17.39141136 T 1 -0.00415000 0.00450500 0.00130600 -0.00415000 0.00450500 0.00130600 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.80154790 4.55180279 19.52545761 T 1 -0.00459700 0.00017400 0.00202900 -0.00459700 0.00017400 0.00202900 +Se 4.48267194 11.29502979 19.46879128 T 1 -0.00954200 0.01077200 0.00117000 -0.00954200 0.01077200 0.00117000 +Se 12.60368688 1.26494336 17.47670454 T 1 0.00088600 0.00841500 0.00399300 0.00088600 0.00841500 0.00399300 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09757248 8.35084957 19.52169582 T 1 0.00693200 0.00993300 -0.00220700 0.00693200 0.00993300 -0.00220700 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.95710148 4.76462019 22.92750069 T 2 0.02152100 0.03221400 -0.01046100 0.02152100 0.03221400 -0.01046100 +C 0.67011413 3.49153986 22.71576445 T 2 -0.01064800 -0.02636700 -0.03378900 -0.01064800 -0.02636700 -0.03378900 +H 1.91424840 5.02988278 23.37880051 T 2 -0.00367400 0.00061300 -0.01725600 -0.00367400 0.00061300 -0.01725600 +H 0.19625905 5.52546412 22.74823465 T 2 -0.00270800 -0.00635100 -0.00836200 -0.00270800 -0.00635100 -0.00836200 +O 0.42124129 2.35666982 22.51071717 T 2 0.00588100 0.00399900 -0.00808600 0.00588100 0.00399900 -0.00808600 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.0645459 energy=-237.0645459 pbc="T T T" +In 5.68329037 5.59963881 17.41739485 T 1 0.00085500 -0.00038200 -0.00090600 0.00085500 -0.00038200 -0.00090600 +In -1.62636578 12.53186730 17.37524643 T 1 -0.00161500 0.00164800 -0.00141800 -0.00161500 0.00164800 -0.00141800 +In 2.39701246 5.89057236 19.10865748 T 1 0.00819600 -0.01486900 -0.01092100 0.00819600 -0.01486900 -0.01092100 +In 2.33973979 12.72158758 19.03338110 T 1 0.00686100 -0.00917500 -0.00246000 0.00686100 -0.00917500 -0.00246000 +Cu 0.12037387 1.54219648 16.52495398 T 1 -0.00033000 -0.01087700 -0.01676600 -0.00033000 -0.01087700 -0.01676600 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.92126893 9.03732576 18.73015960 T 1 -0.00582200 -0.00801700 0.00040000 -0.00582200 -0.00801700 0.00040000 +Se 0.85935855 4.45514253 17.38535696 T 1 -0.00753600 0.00100700 0.01289000 -0.00753600 0.00100700 0.01289000 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.52482131 4.53479018 19.52220902 T 1 -0.01566600 -0.00088300 0.01147700 -0.01566600 -0.00088300 0.01147700 +Se -2.79616863 11.32233280 19.47008362 T 1 0.00108900 -0.00626500 -0.00053600 0.00108900 -0.00626500 -0.00053600 +Se 5.31311180 1.25851025 17.47598817 T 1 -0.00108500 0.00372600 0.01463100 -0.00108500 0.00372600 0.01463100 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.79295282 8.31875103 19.52348016 T 1 0.00813000 0.00095400 -0.00614500 0.00813000 0.00095400 -0.00614500 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97765384 5.59723265 17.41774121 T 1 -0.00261500 -0.00330600 -0.00105600 -0.00261500 -0.00330600 -0.00105600 +In 5.65789053 12.52768992 17.38245700 T 1 -0.00397900 -0.00171100 0.00400300 -0.00397900 -0.00171100 0.00400300 +In 9.69647170 5.92975568 19.07860101 T 1 0.00341600 -0.01130200 -0.00369900 0.00341600 -0.01130200 -0.00369900 +In 9.63068418 12.73183862 19.02685307 T 1 0.00115000 -0.00974900 -0.00174400 0.00115000 -0.00974900 -0.00174400 +Cu 7.39763019 1.50641853 16.50081485 T 1 0.00615600 0.01032700 0.00315800 0.00615600 0.01032700 0.00315800 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23020953 9.06237938 18.73245435 T 1 -0.00039300 0.00157300 0.00326500 -0.00039300 0.00157300 0.00326500 +Se 8.15092732 4.47165959 17.39121392 T 1 -0.00450800 0.00123100 0.00530300 -0.00450800 0.00123100 0.00530300 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.80398807 4.55097725 19.52662387 T 1 -0.00336100 0.00817100 0.00090100 -0.00336100 0.00817100 0.00090100 +Se 4.48112771 11.29388463 19.46820653 T 1 -0.00613300 0.00834500 -0.00235700 -0.00613300 0.00834500 -0.00235700 +Se 12.60097884 1.26320163 17.47697310 T 1 0.01618300 0.01285400 0.00034200 0.01618300 0.01285400 0.00034200 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09754354 8.35060609 19.52197662 T 1 0.01102300 0.01121300 -0.00312000 0.01102300 0.01121300 -0.00312000 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.94925516 4.70796961 23.26724825 T 2 0.01336900 0.00701200 -0.01317300 0.01336900 0.00701200 -0.01317300 +C 0.66461531 3.43517691 23.05335185 T 2 -0.00086600 0.01877600 -0.01731500 -0.00086600 0.01877600 -0.01731500 +H 1.90607608 4.97594030 23.71752939 T 2 -0.00680200 -0.00424200 -0.01454600 -0.00680200 -0.00424200 -0.01454600 +H 0.20298174 5.47313883 23.04975172 T 2 -0.00302400 -0.01239500 -0.00457400 -0.00302400 -0.01239500 -0.00457400 +O 0.41556910 2.29892525 22.85356474 T 2 0.00158000 -0.01837500 -0.00338200 0.00158000 -0.01837500 -0.00338200 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.05069899 energy=-237.05069899 pbc="T T T" +In 5.68373871 5.59822559 17.41650492 T 1 -0.00043100 0.00810400 -0.00037100 -0.00043100 0.00810400 -0.00037100 +In -1.62630510 12.53196418 17.37538915 T 1 -0.00200200 -0.00068700 -0.00003000 -0.00200200 -0.00068700 -0.00003000 +In 2.40082627 5.89733362 19.09868737 T 1 -0.00440500 -0.00403500 -0.01276400 -0.00440500 -0.00403500 -0.01276400 +In 2.34024129 12.72088028 19.03410035 T 1 0.01015600 -0.00960600 -0.00097500 0.01015600 -0.00960600 -0.00097500 +Cu 0.11920166 1.53875059 16.52346250 T 1 0.00348900 -0.01027800 -0.01717600 0.00348900 -0.01027800 -0.01717600 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.92257656 9.03765422 18.73079248 T 1 -0.00168400 -0.00632200 -0.00106700 -0.00168400 -0.00632200 -0.00106700 +Se 0.85905858 4.45648073 17.38607058 T 1 -0.01129400 -0.00160800 0.00858300 -0.01129400 -0.00160800 0.00858300 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.52128743 4.53665813 19.52132338 T 1 -0.00349200 -0.00720900 0.00429400 -0.00349200 -0.00720900 0.00429400 +Se -2.79552822 11.32188742 19.47114848 T 1 0.00626500 -0.00635200 0.00324300 0.00626500 -0.00635200 0.00324300 +Se 5.31275694 1.25829217 17.47676616 T 1 -0.00196700 -0.00216000 0.01054100 -0.00196700 -0.00216000 0.01054100 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.79332793 8.32249207 19.52293767 T 1 0.00931200 -0.00476800 0.00459200 0.00931200 -0.00476800 0.00459200 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97553898 5.59727903 17.41889124 T 1 0.00096700 -0.00285300 -0.00138500 0.00096700 -0.00285300 -0.00138500 +In 5.65783953 12.52778558 17.38337410 T 1 -0.00243500 -0.00078200 -0.00053600 -0.00243500 -0.00078200 -0.00053600 +In 9.69402046 5.93094368 19.07681242 T 1 0.00433300 -0.01278300 -0.00088400 0.00433300 -0.01278300 -0.00088400 +In 9.63119596 12.72915822 19.02666469 T 1 -0.00278400 -0.00071700 0.00156500 -0.00278400 -0.00071700 0.00156500 +Cu 7.39642764 1.50338324 16.49910670 T 1 0.00585600 0.01160400 0.00457900 0.00585600 0.01160400 0.00457900 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23100984 9.06229023 18.73359919 T 1 -0.00377900 -0.00044400 0.00302500 -0.00377900 -0.00044400 0.00302500 +Se 8.15018287 4.47101746 17.39074605 T 1 -0.00586000 -0.00086700 0.00118400 -0.00586000 -0.00086700 0.00118400 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.79878537 4.55000314 19.52478867 T 1 0.00173300 -0.00056800 -0.00341800 0.00173300 -0.00056800 -0.00341800 +Se 4.48372072 11.29452660 19.46937302 T 1 -0.01173200 0.01016100 -0.00238500 -0.01173200 0.01016100 -0.00238500 +Se 12.60120265 1.26117399 17.47719222 T 1 0.01197500 0.01389600 -0.00036500 0.01197500 0.01389600 -0.00036500 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09634638 8.35109772 19.52150862 T 1 0.00140200 0.01629900 0.00039600 0.00140200 0.01629900 0.00039600 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.94639086 4.66074505 23.62638585 T 2 0.01203300 0.01808500 -0.01077100 0.01203300 0.01808500 -0.01077100 +C 0.66062127 3.39749757 23.36703383 T 2 -0.00664400 -0.00011400 -0.02078800 -0.00664400 -0.00011400 -0.02078800 +H 1.89886085 4.91232703 24.09387652 T 2 0.00117700 -0.00188100 -0.00716800 0.00117700 -0.00188100 -0.00716800 +H 0.21473155 5.43762632 23.40175112 T 2 -0.00454300 -0.00772100 -0.00233200 -0.00454300 -0.00772100 -0.00233200 +O 0.40775050 2.26899284 23.12884335 T 2 0.00263100 -0.00120100 -0.00597200 0.00263100 -0.00120100 -0.00597200 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.04127398 energy=-237.04127398 pbc="T T T" +In 5.68356852 5.59661582 17.41562045 T 1 -0.00064300 0.01679300 0.00290800 -0.00064300 0.01679300 0.00290800 +In -1.62655394 12.53172795 17.37511319 T 1 -0.00264400 0.00002100 0.00353700 -0.00264400 0.00002100 0.00353700 +In 2.40119722 5.89928441 19.08996060 T 1 0.00649400 -0.00700600 -0.00269600 0.00649400 -0.00700600 -0.00269600 +In 2.34084567 12.72187832 19.03267507 T 1 0.00047100 -0.00164900 -0.00125600 0.00047100 -0.00164900 -0.00125600 +Cu 0.11966896 1.54205223 16.52237569 T 1 -0.00307600 -0.01140200 -0.01243300 -0.00307600 -0.01140200 -0.01243300 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.92858912 9.04212901 18.73292719 T 1 -0.00532400 -0.00425400 -0.00030300 -0.00532400 -0.00425400 -0.00030300 +Se 0.85538372 4.45297861 17.38873803 T 1 -0.00018700 0.00509100 -0.01357700 -0.00018700 0.00509100 -0.01357700 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.51943939 4.53492818 19.51957471 T 1 -0.00719000 0.00726600 -0.00019100 -0.00719000 0.00726600 -0.00019100 +Se -2.79570591 11.32149933 19.47171348 T 1 0.00737800 -0.00848200 -0.00117800 0.00737800 -0.00848200 -0.00117800 +Se 5.31369874 1.25869051 17.47820113 T 1 -0.00654000 -0.00280500 0.00086100 -0.00654000 -0.00280500 0.00086100 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.79727654 8.32395550 19.52021995 T 1 0.01414100 0.00141000 0.00611300 0.01414100 0.00141000 0.00611300 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97351415 5.59763647 17.41862147 T 1 -0.00089000 -0.00607500 0.00465100 -0.00089000 -0.00607500 0.00465100 +In 5.65797084 12.52765936 17.38280926 T 1 -0.00034600 0.00416400 -0.00242600 -0.00034600 0.00416400 -0.00242600 +In 9.69260570 5.93045478 19.07679716 T 1 0.00671200 -0.01660300 -0.00039600 0.00671200 -0.01660300 -0.00039600 +In 9.63106639 12.72878939 19.02658338 T 1 -0.00171700 0.00315000 0.00324800 -0.00171700 0.00315000 0.00324800 +Cu 7.39661378 1.50558919 16.49906901 T 1 0.00514900 0.01109800 0.00597100 0.00514900 0.01109800 0.00597100 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.22897264 9.06207214 18.73315368 T 1 0.00236400 0.00045800 0.00178000 0.00236400 0.00045800 0.00178000 +Se 8.14993842 4.47121670 17.39028843 T 1 -0.00691200 -0.00616400 0.00004700 -0.00691200 -0.00616400 0.00004700 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.79628198 4.54870789 19.52385451 T 1 -0.00015300 0.00103100 -0.00428600 -0.00015300 0.00103100 -0.00428600 +Se 4.48459332 11.29960220 19.47122532 T 1 -0.00384100 -0.00060000 0.00233800 -0.00384100 -0.00060000 0.00233800 +Se 12.60140351 1.26151245 17.47618619 T 1 0.01636200 0.01214700 0.00177600 0.01636200 0.01214700 0.00177600 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09543741 8.35002303 19.52128610 T 1 -0.00328900 0.02475100 -0.00328800 -0.00328900 0.02475100 -0.00328800 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.94546558 4.60455206 23.96136973 T 2 0.00374100 0.01443300 -0.00734100 0.00374100 0.01443300 -0.00734100 +C 0.65538504 3.34093615 23.70957648 T 2 -0.00313700 0.00579600 -0.01178500 -0.00313700 0.00579600 -0.01178500 +H 1.89597563 4.85556503 24.43306095 T 2 0.00113000 -0.00389500 -0.00674800 0.00113000 -0.00389500 -0.00674800 +H 0.22323212 5.38456357 23.71749905 T 2 -0.00137500 -0.01271700 -0.00261300 -0.00137500 -0.01271700 -0.00261300 +O 0.39816509 2.21128848 23.48104556 T 2 0.00168800 -0.01528700 -0.00362300 0.00168800 -0.01528700 -0.00362300 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.03380303 energy=-237.03380303 pbc="T T T" +In 5.68093664 5.59745933 17.41366705 T 1 0.00681100 0.00876800 0.01318600 0.00681100 0.00876800 0.01318600 +In -1.62682104 12.53180195 17.37413057 T 1 -0.00103100 0.00015800 0.00411900 -0.00103100 0.00015800 0.00411900 +In 2.40094688 5.90349888 19.08507167 T 1 0.01279500 -0.01212500 0.00108800 0.01279500 -0.01212500 0.00108800 +In 2.33899152 12.72483969 19.03091548 T 1 0.01057100 -0.01246400 -0.00088500 0.01057100 -0.01246400 -0.00088500 +Cu 0.11958189 1.54146862 16.52146594 T 1 -0.00529300 -0.01273800 -0.01269100 -0.00529300 -0.01273800 -0.01269100 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.93304184 9.04579516 18.73583314 T 1 -0.00453600 0.00400200 -0.00129600 -0.00453600 0.00400200 -0.00129600 +Se 0.85446939 4.45252040 17.38956966 T 1 0.00023600 0.01027100 -0.01865000 0.00023600 0.01027100 -0.01865000 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.51746006 4.53583000 19.51880868 T 1 -0.01653800 0.01374700 -0.00639000 -0.01653800 0.01374700 -0.00639000 +Se -2.79482184 11.32172028 19.47098984 T 1 0.00881000 -0.00475200 -0.00076700 0.00881000 -0.00475200 -0.00076700 +Se 5.31273125 1.26066688 17.47737505 T 1 -0.00168900 0.00636800 0.00811000 -0.00168900 0.00636800 0.00811000 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.79953324 8.32770355 19.51913106 T 1 0.00875500 0.01071700 0.00616600 0.00875500 0.01071700 0.00616600 +In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 12.97203596 5.59743704 17.42028578 T 1 0.00270900 -0.00697900 0.00110200 0.00270900 -0.00697900 0.00110200 +In 5.65901136 12.52869032 17.38049844 T 1 -0.00205700 0.00351700 -0.00144500 -0.00205700 0.00351700 -0.00144500 +In 9.69156627 5.92909846 19.07727158 T 1 0.00645100 -0.00864700 0.00094900 0.00645100 -0.00864700 0.00094900 +In 9.63130296 12.72846077 19.02539412 T 1 0.00069900 0.00416100 0.00604400 0.00069900 0.00416100 0.00604400 +Cu 7.39640404 1.50698906 16.49959036 T 1 0.00805000 0.01166700 0.00333600 0.00805000 0.01166700 0.00333600 +Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.23020829 9.06137770 18.73225516 T 1 -0.00029600 0.00413500 0.00498200 -0.00029600 0.00413500 0.00498200 +Se 8.14842717 4.47297233 17.38946561 T 1 -0.01153200 -0.01153600 0.00159700 -0.01153200 -0.01153600 0.00159700 +Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.79578362 4.54755019 19.52502457 T 1 -0.00692500 0.00498900 -0.00591200 -0.00692500 0.00498900 -0.00591200 +Se 4.48705028 11.30733847 19.47120184 T 1 -0.01722800 -0.00105800 0.00416300 -0.01722800 -0.00105800 0.00416300 +Se 12.60128934 1.26147878 17.47509388 T 1 0.01810900 0.00834400 0.00863900 0.01810900 0.00834400 0.00863900 +Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.09683867 8.35068659 19.52052386 T 1 -0.00327700 0.01140800 -0.00531500 -0.00327700 0.01140800 -0.00531500 +In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.94548982 4.54413714 24.29971240 T 2 0.00219500 0.02883900 -0.00150300 0.00219500 0.02883900 -0.00150300 +C 0.65419349 3.28052813 24.05154875 T 2 -0.00459600 -0.01903900 -0.00601600 -0.00459600 -0.01903900 -0.00601600 +H 1.89386981 4.79461199 24.77630762 T 2 -0.00457000 -0.00438900 -0.01064700 -0.00457000 -0.00438900 -0.01064700 +H 0.22832616 5.32549035 24.04412773 T 2 0.00919700 -0.01925400 -0.00066100 0.00919700 -0.01925400 -0.00066100 +O 0.39605831 2.14973080 23.82860970 T 2 0.00281300 0.00285100 0.00190200 0.00281300 0.00285100 0.00190200 +69 +Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-237.02417244 energy=-237.02417244 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-236.99202559 pbc="T T T" +In 5.67773780 5.59121234 17.41728801 T 1 0.01043900 0.01936600 0.01996100 0.01043900 0.01936600 0.01996100 0.00000000 +In -1.62835330 12.53307911 17.37379539 T 1 0.00899300 -0.00083000 -0.00067700 0.00899300 -0.00083000 -0.00067700 0.00000000 +In 2.39244668 5.86085903 19.07460996 T 1 0.00324500 -0.00746000 -0.00570900 0.00324500 -0.00746000 -0.00570900 0.00000000 +In 2.34347105 12.74395388 19.02184954 T 1 -0.01985300 0.01603300 0.00370700 -0.01985300 0.01603300 0.00370700 0.00000000 +Cu 0.15281555 1.61116946 16.54891631 T 1 -0.01757200 -0.01643100 0.00765800 -0.01757200 -0.01643100 0.00765800 0.00000000 +Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.09106100 0.03119200 0.08541800 0.00000000 +Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.18008200 0.15143500 0.20021700 0.00000000 +Cu 3.95882155 9.07657955 18.74839090 T 1 -0.02076500 -0.01687300 -0.00336600 -0.02076500 -0.01687300 -0.00336600 0.00000000 +Se 0.83366198 4.42261710 17.36893550 T 1 0.02113000 0.01499700 0.00071100 0.02113000 0.01499700 0.00071100 0.00000000 +Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.01346300 0.18968100 0.14617400 0.00000000 +Se 4.51186990 4.50189421 19.51362692 T 1 0.01150800 0.01873300 -0.01158000 0.01150800 0.01873300 -0.01158000 0.00000000 +Se -2.80824765 11.33188655 19.46615835 T 1 0.01695300 -0.01196500 0.00893700 0.01695300 -0.01196500 0.00893700 0.00000000 +Se 5.32436723 1.28128712 17.48124760 T 1 0.00573300 -0.02734700 -0.00832600 0.00573300 -0.02734700 -0.00832600 0.00000000 +Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 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6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-299.54271007 energy=-299.54271007 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-299.54831319 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.21532500 0.24027300 0.24347000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.13955600 -0.02161100 -0.08312200 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.04668000 0.03568700 -0.25251200 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 -0.11501000 0.06567600 0.11811700 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.08839600 0.19969600 0.23627100 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 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22.92318344 F 0 0.00000000 0.00000000 0.00000000 -1.08862700 -1.07299300 -0.00964400 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 -0.11579500 0.09580200 0.10003100 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.11821700 -0.26151900 0.03604900 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.12117900 0.12336000 0.18544100 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.64585000 0.46721600 0.47216500 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.24986800 -0.20114400 -0.00084300 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00535300 -0.02691100 0.06938600 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.20786900 0.72091300 -0.08897700 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 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0.00000000 +Na 1.01931051 8.48407717 27.27760515 T 1 0.00104000 -0.00048500 0.00446400 0.00104000 -0.00048500 0.00446400 0.00000000 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 -0.19506900 0.05345900 0.13860800 0.00000000 +Na 3.52968622 13.71604159 32.54901470 T 1 -0.00542300 0.00522500 -0.00008400 -0.00542300 0.00522500 -0.00008400 0.00000000 +Na 10.30238649 0.75353662 29.36944269 T 1 0.00174600 -0.00882400 -0.00206500 0.00174600 -0.00882400 -0.00206500 0.00000000 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.03065200 -0.02615600 0.16195400 0.00000000 +Na 8.18106449 2.72636632 27.33366106 T 1 0.01139300 0.00285000 0.00388200 0.01139300 0.00285000 0.00388200 0.00000000 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.27253800 0.35045800 -0.06763500 0.00000000 +Na 8.62140579 5.19309619 31.09727210 T 1 0.00073300 -0.00118500 -0.00375300 0.00073300 -0.00118500 -0.00375300 0.00000000 +Na 2.27981614 4.20500120 24.51251923 T 1 -0.00768300 0.00169000 -0.00198200 -0.00768300 0.00169000 -0.00198200 0.00000000 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.06265800 0.06293000 0.09082300 0.00000000 +Na 4.62873030 3.97924865 27.64529757 T 1 -0.00109200 0.01681800 0.00190400 -0.00109200 0.01681800 0.00190400 0.00000000 +Na 13.14224110 2.79139225 30.69610568 T 1 0.00996700 -0.00300000 0.00309200 0.00996700 -0.00300000 0.00309200 0.00000000 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.03967600 0.01371200 -0.10314500 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 -0.01530000 -0.08599500 0.43216700 0.00000000 +Na 7.17657597 7.23366024 29.16009152 T 1 -0.00121700 -0.00301000 0.00177100 -0.00121700 -0.00301000 0.00177100 0.00000000 +Na 13.38748112 5.73576153 33.51623387 T 1 -0.00616600 0.00172400 -0.00738400 -0.00616600 0.00172400 -0.00738400 0.00000000 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.13212300 -0.17445700 0.02480100 0.00000000 +Al 0.35134232 0.21299735 22.76040371 T 1 0.01616400 -0.01970800 -0.00049000 0.01616400 -0.01970800 -0.00049000 0.00000000 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 -0.07743200 -0.08153400 -0.20051200 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 -0.01405400 -0.30039700 -0.09247400 0.00000000 +Al 6.96184998 0.03742079 25.99961644 T 1 0.00861400 0.00604200 -0.03192500 0.00861400 0.00604200 -0.03192500 0.00000000 +Al 10.98594798 7.26691849 32.19591544 T 1 -0.02873400 0.00752300 -0.01399600 -0.02873400 0.00752300 -0.01399600 0.00000000 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.16755200 -0.00044600 -0.19329000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 -0.00418700 -0.10311800 -0.00804300 0.00000000 +Al 3.69576643 6.70926520 29.09403227 T 1 0.00796300 -0.01660700 0.01065400 0.00796300 -0.01660700 0.01065400 0.00000000 +As 12.19856727 8.36071165 33.86764644 T 1 0.02066800 0.00067000 0.01434400 0.02066800 0.00067000 0.01434400 0.00000000 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.06455300 0.26437800 0.13162800 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 -0.03263700 0.28677600 -0.08332100 0.00000000 +As 5.66180110 12.34135166 30.77130842 T 1 -0.00986800 -0.00554300 0.00374300 -0.00986800 -0.00554300 0.00374300 0.00000000 +As 7.72211352 13.59169021 34.62502930 T 1 0.00162300 -0.00217900 0.01304300 0.00162300 -0.00217900 0.01304300 0.00000000 +As 1.34562381 12.30333224 27.60839759 T 1 -0.00613500 0.01315000 0.00051000 -0.00613500 0.01315000 0.00051000 0.00000000 +As 9.21764871 8.27936448 30.80342525 T 1 0.02100300 -0.02346600 0.01686500 0.02100300 -0.02346600 0.01686500 0.00000000 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.21301600 -0.12873500 -0.18823700 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.03769500 -0.13471800 -0.12965400 0.00000000 +As 1.43350498 1.32612807 24.56740898 T 1 -0.00850600 0.00796800 -0.01239100 -0.00850600 0.00796800 -0.01239100 0.00000000 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.08277000 0.15835600 -0.37318300 0.00000000 +As 2.14820242 5.52494409 27.65402331 T 1 0.00882200 -0.00071200 0.00491800 0.00882200 -0.00071200 0.00491800 0.00000000 +As 11.62776813 5.23523019 30.88202075 T 1 0.01570000 -0.00423300 0.00410000 0.01570000 -0.00423300 0.00410000 0.00000000 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.12036800 -0.05264400 0.14924500 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.12332200 -0.16340700 0.32941400 0.00000000 +As 5.71162954 1.25432491 27.79400205 T 1 -0.00025800 0.01175300 0.01853200 -0.00025800 0.01175300 0.01853200 0.00000000 +C 5.21148372 5.60885954 29.86218896 T 2 -0.01886100 -0.00662800 -0.02045100 -0.01886100 -0.00662800 -0.02045100 0.00000000 +O 6.10412104 5.38463316 30.65745368 T 2 -0.00101500 0.01106500 0.02126600 -0.00101500 0.01106500 0.02126600 0.00000000 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.22901228 energy=-299.22901228 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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11.15500383 33.80036358 T 1 0.00215500 0.00354700 -0.00337800 0.00215500 0.00354700 -0.00337800 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.22947409 10.96470551 30.75503430 T 1 -0.01069800 0.00864200 -0.00002300 -0.01069800 0.00864200 -0.00002300 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.05623956 8.56915821 27.30545517 T 1 0.01002600 0.00621200 0.00104400 0.01002600 0.00621200 0.00104400 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.52450482 13.71849142 32.54941871 T 1 -0.00194100 -0.00030300 -0.00262000 -0.00194100 -0.00030300 -0.00262000 +Na 10.30879904 0.70656481 29.35958394 T 1 -0.00390800 -0.00732700 -0.00323000 -0.00390800 -0.00732700 -0.00323000 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.20271987 2.71369982 27.33161968 T 1 -0.00568200 0.00000400 0.00073700 -0.00568200 0.00000400 0.00073700 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.81210231 5.08744574 31.06980373 T 1 -0.01722700 0.00214900 0.00593400 -0.01722700 0.00214900 0.00593400 +Na 2.24713797 4.24004305 24.46468892 T 1 -0.00104500 -0.00130900 0.00584300 -0.00104500 -0.00130900 0.00584300 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.52629911 3.89229561 27.63364240 T 1 -0.01986300 0.01323400 0.02381500 -0.01986300 0.01323400 0.02381500 +Na 13.13111734 2.77476130 30.70742381 T 1 0.00542900 -0.00205300 -0.00144900 0.00542900 -0.00205300 -0.00144900 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.04103261 7.10080881 29.29672784 T 1 -0.00223000 0.02243800 -0.01618400 -0.00223000 0.02243800 -0.01618400 +Na 13.44627857 5.80023430 33.43977213 T 1 0.00501700 -0.01838800 -0.00030000 0.00501700 -0.01838800 -0.00030000 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35560042 0.21136971 22.75838464 T 1 0.00716600 0.00009000 0.00860100 0.00716600 0.00009000 0.00860100 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.96100412 0.04192243 25.99185318 T 1 0.02047000 0.00437700 0.02797600 0.02047000 0.00437700 0.02797600 +Al 10.99459015 7.28593941 32.20101733 T 1 0.00772300 -0.00720300 0.00715000 0.00772300 -0.00720300 0.00715000 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.65361247 6.77832355 29.14965592 T 1 0.01861400 0.01028400 -0.02444700 0.01861400 0.01028400 -0.02444700 +As 12.22385986 8.38977357 33.85399272 T 1 0.00540200 -0.00011300 0.02537200 0.00540200 -0.00011300 0.02537200 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.66311434 12.34198595 30.77430958 T 1 -0.00015900 -0.01646400 -0.00937200 -0.00015900 -0.01646400 -0.00937200 +As 7.70337607 13.59533090 34.62933837 T 1 0.01554700 -0.01120500 -0.00054200 0.01554700 -0.01120500 -0.00054200 +As 1.34506179 12.30075122 27.60738685 T 1 0.00208300 0.00343500 0.00212400 0.00208300 0.00343500 0.00212400 +As 9.19358623 8.22469702 30.81508889 T 1 -0.01181400 -0.00441300 -0.02536700 -0.01181400 -0.00441300 -0.02536700 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44040745 1.34195689 24.55401342 T 1 0.00110800 -0.00875800 -0.00410600 0.00110800 -0.00875800 -0.00410600 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.17598173 5.53789676 27.68621839 T 1 -0.00065100 -0.00694700 0.00720400 -0.00065100 -0.00694700 0.00720400 +As 11.74653616 5.29091497 30.85268023 T 1 -0.00531400 -0.01220500 -0.00004500 -0.00531400 -0.01220500 -0.00004500 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.70712433 1.26686908 27.77784984 T 1 -0.01050400 0.00008200 0.00504300 -0.01050400 0.00008200 0.00504300 +C 5.11094895 5.05119961 30.53832654 T 2 -0.03346000 0.00272500 -0.12085700 -0.03346000 0.00272500 -0.12085700 +O 6.25828883 5.22762458 30.82033170 T 2 -0.00236800 0.01575800 0.00638100 -0.00236800 0.01575800 0.00638100 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.19390227 energy=-299.19390227 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.10293749 9.55834628 30.75957561 T 1 0.00003700 -0.00387900 0.00058300 0.00003700 -0.00387900 0.00058300 +Na 4.41907210 9.66850450 30.40171363 T 1 0.00596400 0.00216400 -0.00279800 0.00596400 0.00216400 -0.00279800 +Na 12.73919353 11.17253265 33.80271904 T 1 -0.00731400 -0.01097100 -0.00117800 -0.00731400 -0.01097100 -0.00117800 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.21640736 10.94819015 30.76016562 T 1 -0.00472100 0.00900300 -0.00198000 -0.00472100 0.00900300 -0.00198000 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.04314831 8.59673837 27.29499423 T 1 -0.00041900 -0.00114800 -0.00131100 -0.00041900 -0.00114800 -0.00131100 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.52556704 13.74051970 32.55792879 T 1 -0.00480800 -0.00233600 -0.00549000 -0.00480800 -0.00233600 -0.00549000 +Na 10.30787983 0.69262002 29.35699578 T 1 -0.00448800 -0.00234900 0.00042500 -0.00448800 -0.00234900 0.00042500 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.22482332 2.71831588 27.32633898 T 1 -0.00788900 -0.00775300 0.00137300 -0.00788900 -0.00775300 0.00137300 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.86906839 5.03152783 31.04474577 T 1 -0.00713000 0.00320500 0.00267800 -0.00713000 0.00320500 0.00267800 +Na 2.22271134 4.25552341 24.44650149 T 1 0.00242300 -0.00456200 0.00494400 0.00242300 -0.00456200 0.00494400 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.59282767 4.00211196 27.46035827 T 1 -0.00398600 0.00687500 0.01476200 -0.00398600 0.00687500 0.01476200 +Na 13.12780099 2.76388300 30.71154183 T 1 -0.00157500 0.00291900 -0.00133800 -0.00157500 0.00291900 -0.00133800 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.99922368 7.04154905 29.30748520 T 1 0.00321700 0.01282100 -0.00801100 0.00321700 0.01282100 -0.00801100 +Na 13.42404544 5.81153644 33.42577040 T 1 0.03275400 -0.01535100 0.01315500 0.03275400 -0.01535100 0.01315500 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35853964 0.20974539 22.75755459 T 1 0.00387400 0.00435300 0.00795300 0.00387400 0.00435300 0.00795300 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95554379 0.05387218 26.00040383 T 1 0.00915000 0.01237600 0.01995000 0.00915000 0.01237600 0.01995000 +Al 10.97978809 7.29179888 32.19546437 T 1 0.00068200 0.00368000 0.00241000 0.00068200 0.00368000 0.00241000 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.57044953 6.85048565 29.11802163 T 1 0.01971200 -0.00371600 0.00865300 0.01971200 -0.00371600 0.00865300 +As 12.21347581 8.40449739 33.84064691 T 1 -0.01667000 0.01156200 0.00695200 -0.01667000 0.01156200 0.00695200 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.66705979 12.34657403 30.78158343 T 1 -0.01436300 -0.02423900 -0.00427100 -0.01436300 -0.02423900 -0.00427100 +As 7.67631000 13.63551721 34.64405834 T 1 0.00911400 -0.00800100 -0.01729300 0.00911400 -0.00800100 -0.01729300 +As 1.34831943 12.29970556 27.60479153 T 1 -0.00094800 0.00302700 -0.00036800 -0.00094800 0.00302700 -0.00036800 +As 9.16687534 8.19977053 30.80139612 T 1 0.00006900 0.01340700 -0.00190200 0.00006900 0.01340700 -0.00190200 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44291742 1.34377497 24.55114159 T 1 -0.00157900 -0.00602200 -0.01062200 -0.00157900 -0.00602200 -0.01062200 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.16138554 5.52764785 27.67580662 T 1 -0.01980700 -0.00354100 0.00366300 -0.01980700 -0.00354100 0.00366300 +As 11.76267977 5.29440760 30.85064081 T 1 0.00152500 0.00294400 -0.01068700 0.00152500 0.00294400 -0.01068700 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.69575758 1.32369650 27.76330293 T 1 0.01304800 -0.00686900 0.00368100 0.01304800 -0.00686900 0.00368100 +C 5.15449088 5.08179324 31.12759241 T 2 -0.03490800 -0.00252500 -0.02653500 -0.03490800 -0.00252500 -0.02653500 +O 6.32500115 5.12130597 30.97747635 T 2 0.00496800 -0.00057700 0.00647800 0.00496800 -0.00057700 0.00647800 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.17921187 energy=-299.17921187 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.12662882 9.55386667 30.76129789 T 1 -0.00300200 -0.00759200 -0.00035400 -0.00300200 -0.00759200 -0.00035400 +Na 4.40784021 9.66764079 30.42171542 T 1 0.00885400 -0.00222800 -0.00795000 0.00885400 -0.00222800 -0.00795000 +Na 12.72354989 11.20035919 33.81202180 T 1 -0.00038200 -0.00120600 -0.00320800 -0.00038200 -0.00120600 -0.00320800 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.19949350 10.92302894 30.79224922 T 1 0.00250900 -0.00016300 -0.00521700 0.00250900 -0.00016300 -0.00521700 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.04048712 8.63393845 27.28015196 T 1 0.00031300 0.00143400 0.00833200 0.00031300 0.00143400 0.00833200 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.52975236 13.75283174 32.56012780 T 1 -0.00505400 0.00140700 0.00061000 -0.00505400 0.00140700 0.00061000 +Na 10.31044127 0.67999964 29.35848105 T 1 -0.00172700 0.00135100 -0.00126300 -0.00172700 0.00135100 -0.00126300 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.23402355 2.71510953 27.32281297 T 1 0.00475000 0.00667000 0.00001000 0.00475000 0.00667000 0.00001000 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.91363208 4.98944174 31.04212022 T 1 0.00407200 -0.00228000 0.00031100 0.00407200 -0.00228000 0.00031100 +Na 2.22124410 4.25756844 24.46644104 T 1 0.00032700 -0.00606900 -0.00006300 0.00032700 -0.00606900 -0.00006300 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.60565434 4.03473080 27.49338013 T 1 -0.00035400 -0.00140700 -0.00294600 -0.00035400 -0.00140700 -0.00294600 +Na 13.12512396 2.76302161 30.71248833 T 1 0.00344200 -0.00013200 -0.00097500 0.00344200 -0.00013200 -0.00097500 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94912807 6.99857970 29.32104237 T 1 0.01171600 0.01503100 -0.01608500 0.01171600 0.01503100 -0.01608500 +Na 13.43501897 5.84742568 33.41171038 T 1 0.01218800 -0.00826400 0.00612700 0.01218800 -0.00826400 0.00612700 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.36042091 0.21047071 22.75740789 T 1 -0.00495900 0.00142900 0.00918200 -0.00495900 0.00142900 0.00918200 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95465502 0.06357490 26.00425011 T 1 0.01207400 0.00020700 0.00441300 0.01207400 0.00020700 0.00441300 +Al 10.96107803 7.29465379 32.18018167 T 1 0.00806100 -0.00295100 0.00685100 0.00806100 -0.00295100 0.00685100 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.52746742 6.88660283 29.11527854 T 1 0.02361700 0.00176900 0.01077700 0.02361700 0.00176900 0.01077700 +As 12.20524624 8.44134903 33.78883192 T 1 -0.00007800 -0.00485100 0.01121200 -0.00007800 -0.00485100 0.01121200 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.66692789 12.35112093 30.78898976 T 1 -0.01020500 -0.02815400 -0.01079700 -0.01020500 -0.02815400 -0.01079700 +As 7.67681417 13.63960295 34.64391036 T 1 -0.00348900 0.00024400 0.00038700 -0.00348900 0.00024400 0.00038700 +As 1.34768514 12.29939469 27.60359059 T 1 0.00166300 -0.00214500 0.00907600 0.00166300 -0.00214500 0.00907600 +As 9.11914883 8.15077020 30.79618418 T 1 -0.00350000 0.02095700 0.00251800 -0.00350000 0.02095700 0.00251800 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44136779 1.34365304 24.55143246 T 1 0.00141700 -0.00331400 -0.00724100 0.00141700 -0.00331400 -0.00724100 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.15159624 5.53251662 27.66829519 T 1 -0.02289600 -0.02435300 0.00385000 -0.02289600 -0.02435300 0.00385000 +As 11.79495454 5.30872672 30.84339123 T 1 -0.00353100 0.00095100 0.00184900 -0.00353100 0.00095100 0.00184900 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.70241666 1.34662454 27.76519080 T 1 -0.00486900 -0.01184600 0.01314800 -0.00486900 -0.01184600 0.01314800 +C 5.21488034 4.97969211 31.53074927 T 2 -0.00263900 -0.00365700 -0.02326900 -0.00263900 -0.00365700 -0.02326900 +O 6.36108482 4.90891043 31.30384859 T 2 -0.00178600 0.01838400 -0.01384000 -0.00178600 0.01838400 -0.01384000 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.15844468 energy=-299.15844468 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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9.67538085 30.42946945 T 1 0.00919400 -0.00084000 -0.00789300 0.00919400 -0.00084000 -0.00789300 +Na 12.71568486 11.20625994 33.81321367 T 1 -0.00291700 0.00171700 -0.00359300 -0.00291700 0.00171700 -0.00359300 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.19865127 10.90797246 30.80527017 T 1 -0.00531300 0.00798500 -0.00486200 -0.00531300 0.00798500 -0.00486200 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.03270195 8.66223181 27.27841028 T 1 0.00744900 -0.00764600 0.00428600 0.00744900 -0.00764600 0.00428600 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53151439 13.75486068 32.56404700 T 1 -0.00511600 0.00204300 -0.00195600 -0.00511600 0.00204300 -0.00195600 +Na 10.30733454 0.67224838 29.35496145 T 1 0.00362800 0.00507000 0.00246800 0.00362800 0.00507000 0.00246800 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.23523748 2.71610873 27.32254451 T 1 0.00366200 0.00080800 -0.00109600 0.00366200 0.00080800 -0.00109600 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.92923008 4.96264366 31.02844063 T 1 -0.00863200 0.00278900 0.00758100 -0.00863200 0.00278900 0.00758100 +Na 2.21885114 4.25567120 24.46475759 T 1 0.00564600 -0.00399100 0.00115700 0.00564600 -0.00399100 0.00115700 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.61541289 4.05423928 27.49422727 T 1 0.00261000 -0.00295600 -0.00174900 0.00261000 -0.00295600 -0.00174900 +Na 13.12873569 2.76077305 30.71219806 T 1 -0.00065600 -0.00074400 -0.00001500 -0.00065600 -0.00074400 -0.00001500 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.95011522 7.01250279 29.30104321 T 1 0.00600100 0.01307700 -0.01237800 0.00600100 0.01307700 -0.01237800 +Na 13.44537988 5.86244679 33.40379372 T 1 0.00489100 -0.00781400 0.00548000 0.00489100 -0.00781400 0.00548000 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35796625 0.20793566 22.75889054 T 1 0.00473800 0.00591700 0.00547600 0.00473800 0.00591700 0.00547600 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95359330 0.06744924 26.00795506 T 1 0.01279200 -0.00165200 0.00787100 0.01279200 -0.00165200 0.00787100 +Al 10.95633097 7.28868075 32.18403343 T 1 0.01027300 0.00057500 0.00896300 0.01027300 0.00057500 0.00896300 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.48704223 6.92283064 29.11033113 T 1 0.01464100 -0.00178800 -0.00214400 0.01464100 -0.00178800 -0.00214400 +As 12.19785953 8.44720612 33.78690493 T 1 -0.00397700 -0.00519900 -0.00473500 -0.00397700 -0.00519900 -0.00473500 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.67093847 12.34991024 30.79205148 T 1 -0.01477200 -0.01666800 -0.01169900 -0.01477200 -0.01666800 -0.01169900 +As 7.66971004 13.64290074 34.65017804 T 1 -0.01195900 0.00736000 -0.00877600 -0.01195900 0.00736000 -0.00877600 +As 1.34515262 12.29684565 27.60384252 T 1 0.00257400 0.00120500 0.00600800 0.00257400 0.00120500 0.00600800 +As 9.10105705 8.12814437 30.80790403 T 1 -0.00489400 0.00362900 0.00559300 -0.00489400 0.00362900 0.00559300 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44420434 1.34082875 24.55057134 T 1 -0.00494800 -0.00195300 -0.00787600 -0.00494800 -0.00195300 -0.00787600 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.14923967 5.53096290 27.66384617 T 1 -0.01336100 -0.01360800 0.01268900 -0.01336100 -0.01360800 0.01268900 +As 11.80444794 5.31060360 30.84110131 T 1 -0.00599200 0.00429200 -0.00251700 -0.00599200 0.00429200 -0.00251700 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.69872001 1.35890468 27.76506974 T 1 0.00811400 -0.02027800 0.01181600 0.00811400 -0.02027800 0.01181600 +C 5.07051526 4.83385286 31.85396554 T 2 0.02833300 -0.00159400 -0.02250600 0.02833300 -0.00159400 -0.02250600 +O 6.20118156 4.69861408 31.62207745 T 2 0.04591100 0.01866600 -0.01771400 0.04591100 0.01866600 -0.01771400 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.13044389 energy=-299.13044389 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.16265395 9.53440569 30.77215997 T 1 -0.00152900 0.00067300 -0.00096800 -0.00152900 0.00067300 -0.00096800 +Na 4.37786420 9.68098498 30.43048830 T 1 0.00298200 -0.00070500 -0.00642700 0.00298200 -0.00070500 -0.00642700 +Na 12.71331310 11.20631841 33.81258043 T 1 -0.00120700 0.00183400 -0.00081000 -0.00120700 0.00183400 -0.00081000 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.19295102 10.89496016 30.80840682 T 1 -0.00669000 0.00430900 -0.00177200 -0.00669000 0.00430900 -0.00177200 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.03070919 8.66826329 27.27669044 T 1 0.00628300 -0.00561100 0.00265800 0.00628300 -0.00561100 0.00265800 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53224548 13.75802812 32.56467515 T 1 -0.00779100 -0.00189300 -0.00189000 -0.00779100 -0.00189300 -0.00189000 +Na 10.30992023 0.66879056 29.35416169 T 1 0.00315100 0.00332100 0.00189000 0.00315100 0.00332100 0.00189000 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.23777927 2.71164856 27.32213287 T 1 0.00025200 0.00025800 -0.00122500 0.00025200 0.00025800 -0.00122500 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.97289743 4.93809983 31.00569551 T 1 -0.00219800 0.00280300 0.00109700 -0.00219800 0.00280300 0.00109700 +Na 2.21962262 4.25412237 24.46394075 T 1 0.00323400 -0.00202600 0.00113300 0.00323400 -0.00202600 0.00113300 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.63245749 4.06412598 27.49334144 T 1 -0.00380600 0.00092200 0.00166300 -0.00380600 0.00092200 0.00166300 +Na 13.13030913 2.75742454 30.71165967 T 1 -0.00079000 -0.00218100 -0.00127200 -0.00079000 -0.00218100 -0.00127200 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94673500 7.01515609 29.29686855 T 1 0.01047800 0.00240600 -0.00355900 0.01047800 0.00240600 -0.00355900 +Na 13.45639035 5.86142943 33.40765279 T 1 -0.00115500 -0.00245800 0.00496600 -0.00115500 -0.00245800 0.00496600 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35854947 0.20846083 22.75838481 T 1 0.00502700 0.00088700 0.00642700 0.00502700 0.00088700 0.00642700 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95393392 0.06535819 26.01122747 T 1 0.01314300 0.00207000 -0.01747800 0.01314300 0.00207000 -0.01747800 +Al 10.96376187 7.27936948 32.18728791 T 1 0.00610400 0.00364900 0.00090500 0.00610400 0.00364900 0.00090500 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.45835944 6.94916443 29.10362491 T 1 0.01968300 0.00487800 0.01315700 0.01968300 0.00487800 0.01315700 +As 12.19930920 8.44481405 33.78686838 T 1 0.00333400 0.00709800 0.00690700 0.00333400 0.00709800 0.00690700 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.66925982 12.34907818 30.79222993 T 1 0.00429100 -0.01145500 -0.00620100 0.00429100 -0.01145500 -0.00620100 +As 7.67217802 13.64218718 34.65158501 T 1 -0.01532100 0.00928100 0.00038400 -0.01532100 0.00928100 0.00038400 +As 1.34533072 12.29641167 27.60398735 T 1 -0.00311800 0.00177600 0.00364900 -0.00311800 0.00177600 0.00364900 +As 9.09249620 8.10201313 30.82457848 T 1 -0.00142000 0.01087100 0.00215300 -0.00142000 0.01087100 0.00215300 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44658897 1.34075860 24.54950649 T 1 -0.00976100 -0.00710000 -0.00791900 -0.00976100 -0.00710000 -0.00791900 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.15167432 5.52526231 27.66646098 T 1 -0.00050200 -0.01442700 -0.00899800 -0.00050200 -0.01442700 -0.00899800 +As 11.83497828 5.32031065 30.83176487 T 1 -0.01287500 -0.01051700 -0.00248200 -0.01287500 -0.01051700 -0.00248200 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.69677900 1.35673681 27.76589132 T 1 0.01641400 -0.00387600 0.01868400 0.01641400 -0.00387600 0.01868400 +C 4.85328637 4.71087884 32.10566687 T 2 0.03784600 0.00332300 -0.02004400 0.03784600 0.00332300 -0.02004400 +O 5.97464067 4.55963563 31.86392533 T 2 0.03258600 0.01593000 -0.02182700 0.03258600 0.01593000 -0.02182700 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.11131331 energy=-299.11131331 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.16739057 9.53265786 30.77200587 T 1 -0.00194300 0.00006300 0.00104200 -0.00194300 0.00006300 0.00104200 +Na 4.37360467 9.68361654 30.42785871 T 1 0.00057900 0.00050000 -0.00436000 0.00057900 0.00050000 -0.00436000 +Na 12.71539484 11.20508633 33.81220191 T 1 -0.00239200 0.00050000 -0.00134100 -0.00239200 0.00050000 -0.00134100 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.18766201 10.88965109 30.81122528 T 1 -0.00191700 -0.00001000 -0.00088200 -0.00191700 -0.00001000 -0.00088200 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.03203778 8.66477203 27.27736649 T 1 0.00181000 -0.00281800 0.00073200 0.00181000 -0.00281800 0.00073200 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53123111 13.75875365 32.56526499 T 1 -0.00110300 0.00020000 0.00006100 -0.00110300 0.00020000 0.00006100 +Na 10.31068917 0.66391766 29.35318182 T 1 0.00053700 0.00082100 -0.00004100 0.00053700 0.00082100 -0.00004100 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.23807348 2.70996083 27.32124365 T 1 0.00017800 -0.00333700 0.00106300 0.00017800 -0.00333700 0.00106300 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.00342822 4.91858086 30.97875807 T 1 -0.00642700 0.00441100 -0.00004400 -0.00642700 0.00441100 -0.00004400 +Na 2.21971110 4.25230786 24.46510879 T 1 0.00245700 0.00016300 0.00121400 0.00245700 0.00016300 0.00121400 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.64001350 4.06816133 27.49684644 T 1 -0.00072700 -0.00329400 0.00252400 -0.00072700 -0.00329400 0.00252400 +Na 13.12838413 2.75334048 30.70786997 T 1 0.00095400 -0.00122000 -0.00063600 0.00095400 -0.00122000 -0.00063600 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94512197 7.01006364 29.30017616 T 1 0.00584100 0.00417500 -0.00414700 0.00584100 0.00417500 -0.00414700 +Na 13.45759373 5.85796771 33.41827127 T 1 0.00003400 -0.00102400 0.00215400 0.00003400 -0.00102400 0.00215400 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35875025 0.20771958 22.75714304 T 1 0.00801100 0.00237000 0.01268700 0.00801100 0.00237000 0.01268700 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95685108 0.06639437 26.00937502 T 1 0.00031200 -0.00695300 0.00438800 0.00031200 -0.00695300 0.00438800 +Al 10.96741885 7.27708196 32.18895903 T 1 0.00273800 0.00004800 -0.00030900 0.00273800 0.00004800 -0.00030900 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.45096066 6.95878947 29.10407648 T 1 0.01607900 0.00559700 0.00494000 0.01607900 0.00559700 0.00494000 +As 12.19955157 8.44287908 33.79145438 T 1 0.00119900 -0.00529000 0.00080300 0.00119900 -0.00529000 0.00080300 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.67044724 12.34817802 30.79074582 T 1 0.00057500 0.00216000 0.00049100 0.00057500 0.00216000 0.00049100 +As 7.67284277 13.63661019 34.65111793 T 1 -0.00630000 0.01217400 -0.00033800 -0.00630000 0.01217400 -0.00033800 +As 1.34649738 12.29558218 27.60404127 T 1 -0.00382200 0.00565800 0.00166200 -0.00382200 0.00565800 0.00166200 +As 9.09002073 8.09397793 30.82923315 T 1 0.00737300 0.00691200 0.00795200 0.00737300 0.00691200 0.00795200 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44601180 1.34056113 24.54902610 T 1 -0.00854000 -0.01012000 -0.01204900 -0.00854000 -0.01012000 -0.01204900 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.15604721 5.52301307 27.66768114 T 1 -0.01604000 -0.01385700 -0.01207100 -0.01604000 -0.01385700 -0.01207100 +As 11.84640203 5.32177555 30.82984350 T 1 -0.01130100 0.00498700 -0.00080400 -0.01130100 0.00498700 -0.00080400 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.69980546 1.35517094 27.76835396 T 1 0.00621100 -0.00737400 0.00230100 0.00621100 -0.00737400 0.00230100 +C 4.63782242 4.59925599 32.34720721 T 2 0.02204100 0.00428100 -0.01076800 0.02204100 0.00428100 -0.01076800 +O 5.75328931 4.45285441 32.09116296 T 2 0.03592000 -0.00160900 -0.00942200 0.03592000 -0.00160900 -0.00942200 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.09785511 energy=-299.09785511 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.17088583 9.53013843 30.77212630 T 1 -0.00097700 0.00237900 0.00151300 -0.00097700 0.00237900 0.00151300 +Na 4.37708901 9.68086570 30.42589492 T 1 0.00089000 0.00262000 -0.00077900 0.00089000 0.00262000 -0.00077900 +Na 12.71561486 11.20409323 33.81229352 T 1 -0.00307300 0.00419000 -0.00166600 -0.00307300 0.00419000 -0.00166600 +Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.18862789 10.88901410 30.81079602 T 1 -0.00312000 -0.00199300 -0.00027800 -0.00312000 -0.00199300 -0.00027800 +Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.03273128 8.66315428 27.27665023 T 1 0.00251000 -0.00283600 0.00247300 0.00251000 -0.00283600 0.00247300 +Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53220662 13.75768526 32.56493959 T 1 -0.00413100 0.00087500 -0.00049600 -0.00413100 0.00087500 -0.00049600 +Na 10.31193063 0.66218859 29.35338076 T 1 0.00157100 0.00114700 0.00046700 0.00157100 0.00114700 0.00046700 +Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.23851124 2.70756377 27.32112998 T 1 0.00332800 0.00315300 0.00043800 0.00332800 0.00315300 0.00043800 +Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.01794254 4.90934773 30.96210653 T 1 -0.00310800 0.00359700 -0.00182500 -0.00310800 0.00359700 -0.00182500 +Na 2.22120802 4.25142781 24.46675660 T 1 0.00139800 0.00107000 0.00140600 0.00139800 0.00107000 0.00140600 +Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.64179499 4.06622429 27.50397108 T 1 -0.00491000 0.00273400 0.00225000 -0.00491000 0.00273400 0.00225000 +Na 13.12842452 2.75411971 30.70584122 T 1 0.00308600 -0.00453500 -0.00044000 0.00308600 -0.00453500 -0.00044000 +Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 6.94384552 7.00745633 29.30215893 T 1 0.00191100 0.00197200 -0.00296400 0.00191100 0.00197200 -0.00296400 +Na 13.45725047 5.85658002 33.42151769 T 1 0.00066000 0.00080800 0.00208900 0.00066000 0.00080800 0.00208900 +Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.35790387 0.20691788 22.75771351 T 1 0.01050000 0.00358800 0.00830400 0.01050000 0.00358800 0.00830400 +Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.95746924 0.06611968 26.01115972 T 1 0.00264600 -0.00557200 -0.00937000 0.00264600 -0.00557200 -0.00937000 +Al 10.96869819 7.27424141 32.18963714 T 1 0.00197700 0.00691300 -0.00035100 0.00197700 0.00691300 -0.00035100 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.45558797 6.95660440 29.10369027 T 1 0.00010900 -0.00394600 -0.00292500 0.00010900 -0.00394600 -0.00292500 +As 12.20063175 8.44412955 33.78956425 T 1 -0.00361300 -0.01046800 0.00114100 -0.00361300 -0.01046800 0.00114100 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.67040252 12.34886453 30.79241938 T 1 0.00289700 -0.00561200 -0.00677800 0.00289700 -0.00561200 -0.00677800 +As 7.67288284 13.63929039 34.65253032 T 1 -0.00810400 0.00676700 -0.00046500 -0.00810400 0.00676700 -0.00046500 +As 1.34442599 12.29459265 27.60335119 T 1 -0.00092300 0.00738200 0.00823100 -0.00092300 0.00738200 0.00823100 +As 9.08840781 8.08846201 30.83168072 T 1 0.00587700 0.00634100 0.00167400 0.00587700 0.00634100 0.00167400 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 1.44608767 1.34110348 24.54810253 T 1 -0.00563300 -0.01389500 -0.00898600 -0.00563300 -0.01389500 -0.00898600 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 2.15564758 5.52168231 27.66606623 T 1 0.00236300 0.00066800 -0.00100200 0.00236300 0.00066800 -0.00100200 +As 11.85317305 5.32372653 30.82760176 T 1 -0.01196800 0.00707100 -0.00582400 -0.01196800 0.00707100 -0.00582400 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +As 5.69910442 1.35603443 27.76721706 T 1 0.00531800 -0.00872500 0.00926600 0.00531800 -0.00872500 0.00926600 +C 4.40967049 4.48957826 32.59115021 T 2 0.02211500 0.00214800 -0.00457300 0.02211500 0.00214800 -0.00457300 +O 5.52884217 4.35235113 32.35570707 T 2 0.01115400 0.00209100 -0.01019500 0.01115400 0.00209100 -0.01019500 +98 +Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.08761766 energy=-299.08761766 pbc="T T T" +Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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26.00541467 T 1 -0.02140800 -0.00514000 0.01926500 -0.02140800 -0.00514000 0.01926500 0.00000000 +Al 10.98536046 7.27294661 32.19332474 T 1 0.01304900 -0.00061900 0.00624800 0.01304900 -0.00061900 0.00624800 0.00000000 +Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.08149700 0.06237900 -0.17507100 0.00000000 +Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.03385000 -0.09832600 -0.09180500 0.00000000 +Al 3.49894984 6.92050829 29.10805940 T 1 -0.01810800 -0.00877800 -0.01971100 -0.01810800 -0.00877800 -0.01971100 0.00000000 +As 12.21069462 8.43068814 33.80636861 T 1 -0.01276600 0.00149300 -0.01334600 -0.01276600 0.00149300 -0.01334600 0.00000000 +As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.15552300 0.26082500 0.03811300 0.00000000 +As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 -0.04509800 0.26118300 -0.09710200 0.00000000 +As 5.67952369 12.33564920 30.78230005 T 1 0.00690700 0.01212800 0.01330700 0.00690700 0.01212800 0.01330700 0.00000000 +As 7.68006682 13.63214138 34.65156666 T 1 -0.01767400 0.00783300 -0.02228800 -0.01767400 0.00783300 -0.02228800 0.00000000 +As 1.34910187 12.29450376 27.60265466 T 1 -0.01935500 0.02670300 0.00785100 -0.01935500 0.02670300 0.00785100 0.00000000 +As 9.09693460 8.08127402 30.84334445 T 1 -0.02448800 0.01379500 -0.00925800 -0.02448800 0.01379500 -0.00925800 0.00000000 +As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.16419900 -0.14137200 -0.18011700 0.00000000 +As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.07653500 -0.11039900 -0.15716400 0.00000000 +As 1.44793559 1.33203076 24.55495149 T 1 0.00354100 0.01263400 -0.00401800 0.00354100 0.01263400 -0.00401800 0.00000000 +As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.03424900 0.06474500 -0.24690100 0.00000000 +As 2.15792096 5.52198435 27.66682286 T 1 -0.01735400 0.01361400 0.01663600 -0.01735400 0.01361400 0.01663600 0.00000000 +As 11.86382813 5.32622018 30.81949486 T 1 -0.00219400 -0.01236600 0.02661600 -0.00219400 -0.01236600 0.02661600 0.00000000 +As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.06602900 -0.05691500 0.19439200 0.00000000 +As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.09677800 -0.22292000 0.33652400 0.00000000 +As 5.69171383 1.32475393 27.76653750 T 1 0.02145300 -0.01377200 -0.00526200 0.02145300 -0.01377200 -0.00526200 0.00000000 +C 4.01218908 4.28597769 32.62749246 T 2 0.03300700 0.00563500 0.02901600 0.03300700 0.00563500 0.02901600 0.00000000 +O 5.13182769 4.33264139 32.89248666 T 2 -0.02305300 -0.00575600 -0.03707600 -0.02305300 -0.00575600 -0.03707600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz new file mode 100644 index 000000000..06b0145e4 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz @@ -0,0 +1,680 @@ +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-338.33015563 energy=-338.33015563 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-338.35366557 pbc="T T T" +Rh 2.29813144 7.72137609 18.25497404 T 1 -0.01784300 0.00803600 0.00835100 -0.01784300 0.00803600 0.00835100 0.00000000 +Rh 1.59293122 4.03669533 19.72163273 T 1 -0.01203300 0.01123200 -0.00252500 -0.01203300 0.01123200 -0.00252500 0.00000000 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 -0.11005000 -0.06319100 -0.07085600 0.00000000 +Rh 0.16315165 1.72446532 20.52692720 T 1 0.00454300 -0.00182900 -0.00174500 0.00454300 -0.00182900 -0.00174500 0.00000000 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.12742000 -0.25250500 0.27552700 0.00000000 +Rh 3.88257723 5.74253140 19.48118294 T 1 0.01794900 -0.00944300 0.00157700 0.01794900 -0.00944300 0.00157700 0.00000000 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 -0.04294400 0.12227800 -0.24716100 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.11361400 -0.02265600 0.14710700 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 -0.26290900 -0.18701300 -0.18310900 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00264300 0.32195600 0.12129200 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.09120700 0.15487600 0.02042600 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 -0.07534700 -0.09784000 0.30445400 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 -0.37654400 0.33829600 0.92717300 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.09166900 0.03411300 0.39719300 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 -0.34218500 0.06865500 1.41047100 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.13793900 -0.01739100 -0.08794900 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.34700500 0.65321600 1.27773500 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 -0.16453800 -0.31530100 0.23785400 0.00000000 +Te 2.48242579 1.58039836 19.26260927 T 1 0.01930100 -0.00068400 -0.01544000 0.01930100 -0.00068400 -0.01544000 0.00000000 +Te 1.63951809 6.50021141 20.60169877 T 1 0.00065300 0.02508000 0.01247400 0.00065300 0.02508000 0.01247400 0.00000000 +Te 4.88766405 8.06364805 18.85523302 T 1 -0.01940100 0.00682600 0.00020400 -0.01940100 0.00682600 0.00020400 0.00000000 +Te 5.52801493 3.80037805 19.13083651 T 1 -0.01955500 0.02675100 -0.01409700 -0.01955500 0.02675100 -0.01409700 0.00000000 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 -0.06829900 0.05048400 -0.10149800 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 -0.06847000 0.08135900 -0.79096500 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 -0.01793500 0.07280100 0.01208400 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 -0.07235000 0.14094600 -0.21434600 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.86688600 -0.25036700 -0.11225400 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.04378600 -0.30201000 -1.15658900 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 -0.13269300 -0.55601300 -1.14891800 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 -0.12631900 0.10657600 -1.11142400 0.00000000 +Rh 8.86840278 7.71524713 17.83009848 T 1 -0.01279300 -0.00663100 0.00483000 -0.01279300 -0.00663100 0.00483000 0.00000000 +Rh 8.17255847 4.05849121 19.31299593 T 1 -0.00198600 0.00342700 0.00648100 -0.00198600 0.00342700 0.00648100 0.00000000 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.21380100 0.06200100 0.15378700 0.00000000 +Rh 6.80866829 1.74831607 19.96412054 T 1 -0.00663800 -0.00356000 0.03196500 -0.00663800 -0.00356000 0.03196500 0.00000000 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.08791400 -0.24304700 0.27690000 0.00000000 +Rh 10.46960218 5.74100168 19.06047576 T 1 -0.02161700 0.00427400 0.00555500 -0.02161700 0.00427400 0.00555500 0.00000000 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 -0.05802800 0.13876400 -0.24327000 0.00000000 +Rh 8.97311306 2.44143844 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0.00000000 0.00000000 0.13697900 -0.03429000 -0.08833500 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.33121500 0.65475900 1.27104600 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 -0.18801900 -0.31427100 0.20749100 0.00000000 +Te 9.10838353 1.58658400 18.90079131 T 1 -0.03228700 -0.00923300 0.01018300 -0.03228700 -0.00923300 0.01018300 0.00000000 +Te 8.22340510 6.51795725 20.17697568 T 1 -0.00530700 0.00533600 -0.00898300 -0.00530700 0.00533600 -0.00898300 0.00000000 +Te 11.45216776 8.06631556 18.41333425 T 1 -0.01742600 0.00636800 -0.00802900 -0.01742600 0.00636800 -0.00802900 0.00000000 +Te 12.11906977 3.79784034 18.72046207 T 1 0.01380200 -0.01846300 0.00337400 0.01380200 -0.01846300 0.00337400 0.00000000 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 -0.12774500 0.04157200 -0.21396600 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 -0.06404800 -0.01479400 -0.90291600 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 -0.02825600 -0.01784400 0.02273400 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 -0.06946600 0.12208000 -0.19314100 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.85835200 -0.25742800 -0.12634400 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.06253100 -0.30058500 -1.13412400 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 -0.14237500 -0.54035600 -1.17320400 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 -0.12453600 0.10175500 -1.12302400 0.00000000 +N 1.03389853 1.76803017 22.50757407 T 2 0.00679300 0.01275400 -0.04010900 0.00679300 0.01275400 -0.04010900 0.00000000 +H 1.76581258 1.04916016 22.60700605 T 2 0.01007300 -0.01975500 0.01354500 0.01007300 -0.01975500 0.01354500 0.00000000 +H 1.52446632 2.66485359 22.64466850 T 2 -0.00087100 0.01120700 0.00395000 -0.00087100 0.01120700 0.00395000 0.00000000 +N 0.16090485 1.60424027 23.68408424 T 2 0.00105100 -0.00532100 0.02698600 0.00105100 -0.00532100 0.02698600 0.00000000 +H 12.55809397 2.28598275 22.72927033 T 2 0.00289800 0.00377700 0.01044400 0.00289800 0.00377700 0.01044400 0.00000000 +H 12.86213877 0.69019473 22.72995683 T 2 -0.02066500 0.00075600 0.00682200 -0.02066500 0.00075600 0.00682200 0.00000000 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.24682916 energy=-338.24682916 pbc="T T T" +Rh 2.28682130 7.73006551 18.26045004 T 1 -0.00533100 0.00482700 0.00302900 -0.00533100 0.00482700 0.00302900 +Rh 1.58099951 4.04335756 19.73464711 T 1 -0.00394000 0.00169800 -0.00925300 -0.00394000 0.00169800 -0.00925300 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.13061763 1.74054315 20.67064150 T 1 -0.00033300 -0.00112300 -0.00171700 -0.00033300 -0.00112300 -0.00171700 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.87973691 5.75245496 19.48185193 T 1 0.00792300 -0.00644900 -0.00026800 0.00792300 -0.00644900 -0.00026800 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.42981746 1.57322242 19.29235773 T 1 0.00853000 0.00094900 -0.01459700 0.00853000 0.00094900 -0.01459700 +Te 1.63792116 6.51061786 20.60448742 T 1 0.00189300 0.00411000 -0.00284900 0.00189300 0.00411000 -0.00284900 +Te 4.88370447 8.07217056 18.85622470 T 1 -0.00482500 0.01375900 -0.00093200 -0.00482500 0.01375900 -0.00093200 +Te 5.51704190 3.80299125 19.12746469 T 1 -0.01281700 0.00371600 -0.00279100 -0.01281700 0.00371600 -0.00279100 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88016756 7.72014716 17.83159791 T 1 -0.01528400 -0.00883000 -0.00734300 -0.01528400 -0.00883000 -0.00734300 +Rh 8.16558041 4.05952175 19.31070768 T 1 0.00048700 -0.00424900 0.01046500 0.00048700 -0.00424900 0.01046500 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.79555325 1.75766501 19.98947155 T 1 -0.00534500 -0.00455200 -0.00101500 -0.00534500 -0.00455200 -0.00101500 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.47852088 5.73871135 19.04752502 T 1 -0.01255200 -0.01623200 0.00357900 -0.01255200 -0.01623200 0.00357900 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.08996901 1.57690026 18.90825877 T 1 0.00098500 0.00013800 0.00139400 0.00098500 0.00013800 0.00139400 +Te 8.23477922 6.52279557 20.16570099 T 1 -0.00287800 0.00231600 0.00610100 -0.00287800 0.00231600 0.00610100 +Te 11.46831935 8.08843738 18.44452601 T 1 -0.00544700 0.00516300 -0.01930900 -0.00544700 0.00516300 -0.01930900 +Te 12.12503465 3.77937989 18.74383183 T 1 0.00547600 0.00192900 -0.02370900 0.00547600 0.00192900 -0.02370900 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 0.95735159 1.81736950 22.76958617 T 2 0.01288900 -0.00238800 -0.04434500 0.01288900 -0.00238800 -0.04434500 +H 1.70455036 1.11138645 22.84921937 T 2 0.01148000 0.00765700 -0.06005100 0.01148000 0.00765700 -0.06005100 +H 1.45163511 2.71779518 22.86207677 T 2 0.01385100 0.00121400 -0.06632400 0.01385100 0.00121400 -0.06632400 +N 0.20603417 1.68328287 24.04115925 T 2 -0.00488900 -0.00386900 -0.08190300 -0.00488900 -0.00386900 -0.08190300 +H 12.60491431 2.37889472 23.18520276 T 2 -0.00254500 -0.00668600 -0.10467600 -0.00254500 -0.00668600 -0.10467600 +H 12.88386536 0.77194897 23.17794789 T 2 -0.00840900 0.02497500 -0.09827900 -0.00840900 0.02497500 -0.09827900 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.03399084 energy=-338.03399084 pbc="T T T" +Rh 2.28460112 7.73297601 18.25940203 T 1 -0.00276300 0.00133000 -0.00213200 -0.00276300 0.00133000 -0.00213200 +Rh 1.58448511 4.04946047 19.73449783 T 1 -0.00533500 0.00055500 0.00296400 -0.00533500 0.00055500 0.00296400 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.15452409 1.75736162 20.73310036 T 1 -0.01246600 -0.00321700 0.03402100 -0.01246600 -0.00321700 0.03402100 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88222349 5.75799143 19.47964130 T 1 0.01187900 -0.00631900 0.00284000 0.01187900 -0.00631900 0.00284000 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.41451277 1.56421190 19.31365428 T 1 -0.01947000 -0.00223000 -0.00173500 -0.01947000 -0.00223000 -0.00173500 +Te 1.64035706 6.51580550 20.60051350 T 1 -0.00216500 -0.01088000 0.00155900 -0.00216500 -0.01088000 0.00155900 +Te 4.88537370 8.07533628 18.85312979 T 1 0.00261400 0.00432800 -0.00283800 0.00261400 0.00432800 -0.00283800 +Te 5.51643275 3.80439188 19.12863738 T 1 -0.00990600 0.00503800 0.00215600 -0.00990600 0.00503800 0.00215600 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.89026675 7.72114220 17.82618759 T 1 0.00184800 -0.00300000 -0.00028400 0.00184800 -0.00300000 -0.00028400 +Rh 8.16851475 4.06069744 19.31322785 T 1 0.00190700 -0.00419300 0.00313000 0.00190700 -0.00419300 0.00313000 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.79612551 1.75859907 19.98872384 T 1 0.00427300 0.01305000 -0.00005300 0.00427300 0.01305000 -0.00005300 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.48791673 5.73703007 19.03823060 T 1 -0.00130500 -0.00398700 -0.00396700 -0.00130500 -0.00398700 -0.00396700 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09206069 1.57555608 18.90899637 T 1 -0.00540500 -0.00177600 -0.00018800 -0.00540500 -0.00177600 -0.00018800 +Te 8.24648093 6.52463154 20.16095458 T 1 -0.00140000 0.00740500 0.00016500 -0.00140000 0.00740500 0.00016500 +Te 11.48460799 8.10666827 18.45630246 T 1 0.00075900 0.01028300 0.00049100 0.00075900 0.01028300 0.00049100 +Te 12.13679643 3.77021488 18.75192581 T 1 0.01368000 -0.02762300 -0.00474000 0.01368000 -0.02762300 -0.00474000 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 0.92080375 1.84489997 23.08428392 T 2 -0.00640100 0.00212700 -0.10716000 -0.00640100 0.00212700 -0.10716000 +H 1.67952683 1.14921946 23.15072787 T 2 -0.00112300 0.00769600 -0.11008000 -0.00112300 0.00769600 -0.11008000 +H 1.41708310 2.74585551 23.16243878 T 2 -0.00289700 0.00026700 -0.11399700 -0.00289700 0.00026700 -0.11399700 +N 0.23012172 1.71750884 24.39708990 T 2 -0.01052400 0.00359700 -0.12014100 -0.01052400 0.00359700 -0.12014100 +H 12.61823320 2.40209795 23.57126368 T 2 -0.01008800 0.00028800 -0.12759500 -0.01008800 0.00028800 -0.12759500 +H 12.91552417 0.80115233 23.57128142 T 2 -0.01134400 0.01030100 -0.12454000 -0.01134400 0.01030100 -0.12454000 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.81162779 energy=-337.81162779 pbc="T T T" +Rh 2.28516248 7.73263834 18.25591891 T 1 -0.00077500 0.00222600 -0.00634200 -0.00077500 0.00222600 -0.00634200 +Rh 1.58831473 4.05579675 19.73328254 T 1 -0.00133600 0.00757300 0.00019200 -0.00133600 0.00757300 0.00019200 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.18408160 1.76400488 20.67426580 T 1 -0.00170300 0.00517500 0.03315400 -0.00170300 0.00517500 0.03315400 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88231448 5.75958855 19.47548246 T 1 0.01365500 -0.00665400 0.00204300 0.01365500 -0.00665400 0.00204300 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.42435309 1.56194896 19.31985685 T 1 -0.01886500 -0.00338200 -0.00019400 -0.01886500 -0.00338200 -0.00019400 +Te 1.64207665 6.51983847 20.59619864 T 1 -0.00483200 -0.00392700 0.00943200 -0.00483200 -0.00392700 0.00943200 +Te 4.88768466 8.07706199 18.85314540 T 1 -0.00106100 0.00405700 -0.00343000 -0.00106100 0.00405700 -0.00343000 +Te 5.51748621 3.80590590 19.12908300 T 1 -0.00641700 -0.00062200 0.00129400 -0.00641700 -0.00062200 0.00129400 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.89226348 7.72234671 17.82338321 T 1 0.00935100 0.00196200 0.00054900 0.00935100 0.00196200 0.00054900 +Rh 8.17065685 4.06407277 19.31611690 T 1 -0.00102300 0.00498200 -0.00049100 -0.00102300 0.00498200 -0.00049100 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.79791304 1.76093147 19.98865025 T 1 -0.00387000 0.00294100 0.00352200 -0.00387000 0.00294100 0.00352200 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.48783095 5.73827284 19.03951593 T 1 -0.00545900 0.00839900 -0.01028100 -0.00545900 0.00839900 -0.01028100 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09239063 1.57709140 18.90838772 T 1 0.00027300 -0.00029400 -0.00202300 0.00027300 -0.00029400 -0.00202300 +Te 8.24753161 6.53166517 20.15840353 T 1 -0.00404600 -0.00866900 -0.00887100 -0.00404600 -0.00866900 -0.00887100 +Te 11.49064285 8.10626408 18.45725572 T 1 -0.00314100 -0.00417700 -0.00080900 -0.00314100 -0.00417700 -0.00080900 +Te 12.13686744 3.77334025 18.74553968 T 1 0.01190100 -0.02195400 -0.00215900 0.01190100 -0.02195400 -0.00215900 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 0.94822303 1.85515265 23.42809914 T 2 -0.01418300 0.00051600 -0.08333000 -0.01418300 0.00051600 -0.08333000 +H 1.71188872 1.16330480 23.49452071 T 2 -0.02103500 0.00898700 -0.09886600 -0.02103500 0.00898700 -0.09886600 +H 1.44701622 2.75579562 23.50486219 T 2 -0.01974500 -0.00062800 -0.10018600 -0.01974500 -0.00062800 -0.10018600 +N 0.25322213 1.72822891 24.73949888 T 2 -0.00702100 -0.00041700 -0.08462300 -0.00702100 -0.00041700 -0.08462300 +H 12.63599707 2.40659003 23.89085353 T 2 -0.00709300 -0.00088200 -0.07929900 -0.00709300 -0.00088200 -0.07929900 +H 12.93643373 0.81291525 23.89610676 T 2 -0.00513900 0.01308200 -0.07918300 -0.00513900 0.01308200 -0.07918300 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.67464125 energy=-337.67464125 pbc="T T T" +Rh 2.28843535 7.73007982 18.25052455 T 1 0.00129400 0.00589000 -0.00351100 0.00129400 0.00589000 -0.00351100 +Rh 1.58979205 4.06043524 19.72874860 T 1 0.00088400 0.00353000 0.00676100 0.00088400 0.00353000 0.00676100 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.19830710 1.76365044 20.57157191 T 1 -0.02372700 0.00542500 0.01737800 -0.02372700 0.00542500 0.01737800 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88135802 5.75820774 19.47410271 T 1 0.01844800 -0.00247700 -0.00094900 0.01844800 -0.00247700 -0.00094900 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.44940492 1.56727924 19.31525384 T 1 -0.00082000 0.00705100 -0.00817500 -0.00082000 0.00705100 -0.00817500 +Te 1.64174459 6.52251245 20.59279363 T 1 -0.00549500 -0.00452800 -0.00018500 -0.00549500 -0.00452800 -0.00018500 +Te 4.88825058 8.07715655 18.85342059 T 1 0.00444200 -0.00379300 -0.00792900 0.00444200 -0.00379300 -0.00792900 +Te 5.51889359 3.80660081 19.12836488 T 1 0.00317400 -0.00359400 0.00417000 0.00317400 -0.00359400 0.00417000 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88851168 7.72249151 17.82272344 T 1 0.00725100 -0.00148000 0.00115700 0.00725100 -0.00148000 0.00115700 +Rh 8.17022484 4.06374931 19.31555687 T 1 0.00066800 0.00495900 0.00141200 0.00066800 0.00495900 0.00141200 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.79700461 1.76072344 19.99037105 T 1 0.00081400 0.01173000 0.00038600 0.00081400 0.01173000 0.00038600 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.47893352 5.74395468 19.04808926 T 1 -0.01002300 0.00890400 -0.00079700 -0.01002300 0.00890400 -0.00079700 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09147746 1.57763783 18.90818977 T 1 0.00009500 -0.00023100 -0.00241900 0.00009500 -0.00023100 -0.00241900 +Te 8.23650715 6.53166518 20.16082986 T 1 0.00520200 -0.00747200 -0.00025300 0.00520200 -0.00747200 -0.00025300 +Te 11.48627067 8.09437289 18.44933448 T 1 -0.00380300 -0.00622200 -0.00478900 -0.00380300 -0.00622200 -0.00478900 +Te 12.12676875 3.78811960 18.73516523 T 1 0.02021000 -0.02639800 -0.00885400 0.02021000 -0.02639800 -0.00885400 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.01357613 1.86657186 23.77288670 T 2 -0.01910400 0.00173200 -0.03935700 -0.01910400 0.00173200 -0.03935700 +H 1.77848183 1.17831106 23.86506690 T 2 -0.01598000 0.00722400 -0.05993000 -0.01598000 0.00722400 -0.05993000 +H 1.50818689 2.76845824 23.86750380 T 2 -0.01575600 -0.00206900 -0.06181200 -0.01575600 -0.00206900 -0.06181200 +N 0.26655178 1.73615813 25.05684709 T 2 0.00274900 0.00492800 -0.04968200 0.00274900 0.00492800 -0.04968200 +H 12.64844300 2.41046400 24.16111751 T 2 0.00325800 -0.00415600 -0.03805200 0.00325800 -0.00415600 -0.03805200 +H 12.94868403 0.82295509 24.17515104 T 2 0.00103300 0.01135800 -0.03811700 0.00103300 0.01135800 -0.03811700 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.60277515 energy=-337.60277515 pbc="T T T" +Rh 2.29475496 7.72760631 18.24398309 T 1 -0.00596300 0.00474700 -0.00237600 -0.00596300 0.00474700 -0.00237600 +Rh 1.59454109 4.06341091 19.72623620 T 1 -0.00334900 0.00316500 0.00834800 -0.00334900 0.00316500 0.00834800 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.20695338 1.76455837 20.50006004 T 1 -0.00388500 0.00892200 0.00373500 -0.00388500 0.00892200 0.00373500 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88297678 5.75599303 19.47152256 T 1 0.01928000 -0.00499900 -0.00130300 0.01928000 -0.00499900 -0.00130300 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.47739914 1.57524874 19.31130091 T 1 -0.00410600 -0.00174100 0.00405700 -0.00410600 -0.00174100 0.00405700 +Te 1.64314587 6.52555626 20.58753584 T 1 -0.00595100 -0.00440600 0.00265000 -0.00595100 -0.00440600 0.00265000 +Te 4.89101666 8.07690102 18.85265836 T 1 0.00385300 -0.00291900 0.00069600 0.00385300 -0.00291900 0.00069600 +Te 5.52479508 3.80697938 19.12960434 T 1 -0.00015500 -0.00602500 0.00234200 -0.00015500 -0.00602500 0.00234200 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88708218 7.72233343 17.82290066 T 1 0.00009800 -0.00282400 0.00060500 0.00009800 -0.00282400 0.00060500 +Rh 8.17337371 4.06413762 19.31719930 T 1 -0.00157600 0.01110600 -0.00034100 -0.00157600 0.01110600 -0.00034100 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.79915541 1.76056517 19.99238577 T 1 -0.00182600 0.00535200 0.00145000 -0.00182600 0.00535200 0.00145000 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.47525691 5.74738996 19.05249128 T 1 -0.01246000 0.00883600 0.00106100 -0.01246000 0.00883600 0.00106100 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09250187 1.57832525 18.90753086 T 1 -0.00333000 -0.00081200 -0.00004900 -0.00333000 -0.00081200 -0.00004900 +Te 8.23311250 6.53205371 20.16345777 T 1 0.00062100 -0.00497800 -0.00192600 0.00062100 -0.00497800 -0.00192600 +Te 11.48413223 8.08716439 18.44588770 T 1 -0.00074000 -0.00586700 -0.00417400 -0.00074000 -0.00586700 -0.00417400 +Te 12.12292530 3.79709951 18.72409975 T 1 0.01812400 -0.01744200 0.00299900 0.01812400 -0.01744200 0.00299900 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.06550303 1.88418910 24.11678380 T 2 -0.01041700 -0.00162700 -0.01960900 -0.01041700 -0.00162700 -0.01960900 +H 1.82813326 1.19597447 24.23127047 T 2 -0.01398800 0.00927400 -0.03156000 -0.01398800 0.00927400 -0.03156000 +H 1.55965432 2.78401773 24.23595415 T 2 -0.01359400 -0.00370600 -0.03378000 -0.01359400 -0.00370600 -0.03378000 +N 0.27379025 1.74605791 25.37550528 T 2 0.00422400 -0.00125800 -0.02104800 0.00422400 -0.00125800 -0.02104800 +H 12.65711072 2.41719390 24.44506478 T 2 -0.00129700 -0.00078700 -0.01803000 -0.00129700 -0.00078700 -0.01803000 +H 12.95872772 0.83393578 24.46214627 T 2 0.00170800 0.01103700 -0.01696800 0.00170800 0.01103700 -0.01696800 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.56582475 energy=-337.56582475 pbc="T T T" +Rh 2.29854834 7.72464207 18.23795417 T 1 -0.00314000 0.00835700 -0.00249000 -0.00314000 0.00835700 -0.00249000 +Rh 1.59682887 4.06429498 19.72495219 T 1 -0.00173300 0.00811400 0.00439400 -0.00173300 0.00811400 0.00439400 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.21622715 1.76286200 20.45674474 T 1 0.00040300 0.01013300 -0.00466900 0.00040300 0.01013300 -0.00466900 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88595494 5.75518949 19.46906107 T 1 0.00817100 -0.00705000 -0.00023700 0.00817100 -0.00705000 -0.00023700 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.49821617 1.57775061 19.31175469 T 1 -0.00490900 0.00452800 0.00050700 -0.00490900 0.00452800 0.00050700 +Te 1.64522586 6.52798068 20.58099034 T 1 -0.00801800 -0.00141400 -0.00144700 -0.00801800 -0.00141400 -0.00144700 +Te 4.89625531 8.07763891 18.85166613 T 1 0.00209800 -0.00148900 -0.00154500 0.00209800 -0.00148900 -0.00154500 +Te 5.53033797 3.80803083 19.12766675 T 1 -0.00492800 -0.00066900 -0.00019100 -0.00492800 -0.00066900 -0.00019100 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88488625 7.72285942 17.82372846 T 1 0.00369400 -0.00434500 0.00171700 0.00369400 -0.00434500 0.00171700 +Rh 8.17537546 4.06580891 19.31867763 T 1 0.00352100 -0.00050000 -0.00094800 0.00352100 -0.00050000 -0.00094800 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.80100340 1.76184857 19.99459312 T 1 -0.00092400 0.00196300 0.00243800 -0.00092400 0.00196300 0.00243800 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.47224683 5.75088333 19.05609907 T 1 -0.01244300 0.00675000 0.00126700 -0.01244300 0.00675000 0.00126700 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09321017 1.57922477 18.90684343 T 1 -0.00363500 0.00088100 0.00041800 -0.00363500 0.00088100 0.00041800 +Te 8.22935416 6.53254378 20.16609732 T 1 0.00193800 -0.00038000 -0.00145800 0.00193800 -0.00038000 -0.00145800 +Te 11.48263617 8.08284978 18.44454542 T 1 -0.00429500 0.00378500 -0.00039700 -0.00429500 0.00378500 -0.00039700 +Te 12.11882246 3.80291539 18.72396519 T 1 0.00751700 -0.01849000 0.00086200 0.00751700 -0.01849000 0.00086200 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.10803000 1.90578342 24.45824536 T 2 -0.00818800 -0.00273300 -0.00374100 -0.00818800 -0.00273300 -0.00374100 +H 1.86836905 1.21667517 24.58456416 T 2 -0.01259900 0.00852000 -0.01778100 -0.01259900 0.00852000 -0.01778100 +H 1.60230467 2.80268527 24.60024581 T 2 -0.01324400 -0.00323100 -0.02118600 -0.01324400 -0.00323100 -0.02118600 +N 0.28918265 1.75596233 25.70099878 T 2 0.00244300 -0.00143900 -0.01353800 0.00244300 -0.00143900 -0.01353800 +H 12.67483762 2.42713035 24.75438189 T 2 -0.00250400 -0.00225800 -0.00893500 -0.00250400 -0.00225800 -0.00893500 +H 12.97566458 0.84592808 24.76323611 T 2 -0.00080900 0.00812400 -0.00746900 -0.00080900 0.00812400 -0.00746900 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.54609976 energy=-337.54609976 pbc="T T T" +Rh 2.30016381 7.72430947 18.23516705 T 1 -0.00175700 0.00154600 -0.00038100 -0.00175700 0.00154600 -0.00038100 +Rh 1.59755096 4.06517293 19.72484998 T 1 -0.00658100 -0.00032500 0.00265400 -0.00658100 -0.00032500 0.00265400 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.21964086 1.76147163 20.43368206 T 1 -0.00668400 0.00478200 0.00009900 -0.00668400 0.00478200 0.00009900 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88685644 5.75425136 19.46814905 T 1 0.00359200 -0.00435800 0.00025400 0.00359200 -0.00435800 0.00025400 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.50452617 1.57899335 19.31126282 T 1 -0.00062500 -0.00031400 -0.00087300 -0.00062500 -0.00031400 -0.00087300 +Te 1.64548976 6.52849852 20.57908635 T 1 -0.00493500 0.00297900 0.00027400 -0.00493500 0.00297900 0.00027400 +Te 4.89682383 8.07759095 18.85131900 T 1 0.00155700 -0.00173900 0.00048500 0.00155700 -0.00173900 0.00048500 +Te 5.53198140 3.80765792 19.12731136 T 1 -0.00418200 -0.00461600 0.00085600 -0.00418200 -0.00461600 0.00085600 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88425630 7.72261461 17.82368488 T 1 0.00174500 -0.00242300 0.00296500 0.00174500 -0.00242300 0.00296500 +Rh 8.17589797 4.06580013 19.31880743 T 1 0.00253300 0.00205600 0.00064900 0.00253300 0.00205600 0.00064900 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.80181264 1.76146573 19.99584552 T 1 -0.00236800 0.00185000 0.00135600 -0.00236800 0.00185000 0.00135600 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.47016313 5.75124698 19.05783029 T 1 -0.00544800 0.00531200 0.00000300 -0.00544800 0.00531200 0.00000300 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09324413 1.57945401 18.90662187 T 1 -0.00273600 -0.00000900 0.00051500 -0.00273600 -0.00000900 0.00051500 +Te 8.22824479 6.53275024 20.16692386 T 1 0.00158600 -0.00129900 -0.00484000 0.00158600 -0.00129900 -0.00484000 +Te 11.48140209 8.07977985 18.44341898 T 1 -0.00295000 0.00030600 -0.00206600 -0.00295000 0.00030600 -0.00206600 +Te 12.11641614 3.80414723 18.72308625 T 1 0.01150200 -0.00847100 -0.00179000 0.01150200 -0.00847100 -0.00179000 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 1.14991727 1.92701522 24.79705600 T 2 -0.00490000 -0.00063000 -0.00994200 -0.00490000 -0.00063000 -0.00994200 +H 1.91048051 1.24018475 24.93323314 T 2 -0.00414400 0.00241900 -0.01153200 -0.00414400 0.00241900 -0.01153200 +H 1.64188060 2.82416819 24.94535018 T 2 -0.00751800 0.00232800 -0.01525600 -0.00751800 0.00232800 -0.01525600 +N 0.31945291 1.77662096 26.03344969 T 2 0.00176800 0.00050100 -0.00078100 0.00176800 0.00050100 -0.00078100 +H 12.70719954 2.44858527 25.07809052 T 2 -0.00363600 0.00374500 -0.00507900 -0.00363600 0.00374500 -0.00507900 +H 13.00405005 0.86894812 25.08626089 T 2 -0.00201700 0.00011600 -0.00436800 -0.00201700 0.00011600 -0.00436800 +66 +Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.53505631 energy=-337.53505631 pbc="T T T" +Rh 2.30053391 7.72357444 18.23418650 T 1 -0.00137400 0.00490300 0.00126500 -0.00137400 0.00490300 0.00126500 +Rh 1.59628588 4.06529877 19.72426311 T 1 -0.00159800 -0.00381100 0.00289800 -0.00159800 -0.00381100 0.00289800 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.21872143 1.76149332 20.42591462 T 1 0.00210000 0.00051800 0.00092400 0.00210000 0.00051800 0.00092400 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.88624816 5.75348228 19.46812177 T 1 0.00135300 -0.00034300 -0.00030300 0.00135300 -0.00034300 -0.00030300 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.50574620 1.57922891 19.31184024 T 1 0.00080000 0.00041500 -0.00049400 0.00080000 0.00041500 -0.00049400 +Te 1.64484045 6.52862062 20.57880205 T 1 -0.00251600 0.00244900 -0.00098900 -0.00251600 0.00244900 -0.00098900 +Te 4.89702422 8.07688802 18.85093255 T 1 -0.00154300 0.00428700 0.00219700 -0.00154300 0.00428700 0.00219700 +Te 5.53156267 3.80747366 19.12728188 T 1 0.00211400 -0.00512900 0.00085800 0.00211400 -0.00512900 0.00085800 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.88346499 7.72283561 17.82394181 T 1 0.00094400 -0.00119700 0.00038900 0.00094400 -0.00119700 0.00038900 +Rh 8.17564696 4.06612134 19.31911973 T 1 0.00181400 -0.00200200 0.00022600 0.00181400 -0.00200200 0.00022600 +Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 6.80150749 1.76113358 19.99582040 T 1 -0.00281100 0.00183700 0.00089400 -0.00281100 0.00183700 0.00089400 +Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.46907294 5.75223622 19.05847938 T 1 0.00015300 -0.00335600 0.00144600 0.00015300 -0.00335600 0.00144600 +Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.09294229 1.57991190 18.90643814 T 1 -0.00210500 -0.00166800 0.00038200 -0.00210500 -0.00166800 0.00038200 +Te 8.22767680 6.53292920 20.16718954 T 1 0.00037500 -0.00090500 -0.00443400 0.00037500 -0.00090500 -0.00443400 +Te 11.48029429 8.07908914 18.44354991 T 1 0.00053700 0.00148700 -0.00149100 0.00053700 0.00148700 -0.00149100 +Te 12.11546221 3.80494376 18.72318034 T 1 0.00032500 0.00063500 -0.00538400 0.00032500 0.00063500 -0.00538400 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26290703 0.35048467 12.55780602 F 0 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energy=-337.52695205 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-337.54985041 pbc="T T T" +Rh 2.29244142 7.72214294 18.24435871 T 1 0.01437900 0.01385100 -0.01714900 0.01437900 0.01385100 -0.01714900 0.00000000 +Rh 1.59418987 4.05639777 19.71571793 T 1 -0.00475400 0.01791000 0.01092300 -0.00475400 0.01791000 0.01092300 0.00000000 +Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 -0.15288900 -0.01521000 -0.04914400 0.00000000 +Rh 0.20800484 1.76614518 20.43749051 T 1 0.03584600 -0.01811500 -0.01125000 0.03584600 -0.01811500 -0.01125000 0.00000000 +Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.13281600 -0.17391200 0.26593100 0.00000000 +Rh 3.88040577 5.75261690 19.47307664 T 1 0.00493700 -0.00248400 -0.00476200 0.00493700 -0.00248400 -0.00476200 0.00000000 +Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 -0.04728900 0.14268000 -0.24209900 0.00000000 +Rh 2.39323568 2.44143844 16.70723343 F 0 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0.12855100 -0.02278100 -0.08476900 0.00000000 +Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.34486800 0.65414800 1.27188600 0.00000000 +Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 -0.17022700 -0.31182200 0.22996400 0.00000000 +Te 2.49920318 1.57324699 19.32180928 T 1 -0.00019600 -0.00192300 -0.04132200 -0.00019600 -0.00192300 -0.04132200 0.00000000 +Te 1.63670848 6.51529539 20.58597994 T 1 0.00196600 0.00168200 0.00501600 0.00196600 0.00168200 0.00501600 0.00000000 +Te 4.88981878 8.07222777 18.85137940 T 1 0.00200200 0.01037500 0.00058800 0.00200200 0.01037500 0.00058800 0.00000000 +Te 5.52184820 3.80520763 19.12676368 T 1 0.00932200 0.01166700 0.00953900 0.00932200 0.01166700 0.00953900 0.00000000 +Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 -0.09782100 0.08349400 -0.14726100 0.00000000 +Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 -0.05081300 0.01251700 -0.87322300 0.00000000 +Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 -0.01384200 0.06925000 0.01037800 0.00000000 +Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 -0.05502200 0.11549500 -0.16905900 0.00000000 +Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.87254200 -0.25095300 -0.12101900 0.00000000 +Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.05720900 -0.31180700 -1.13096900 0.00000000 +Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 -0.15034000 -0.53514800 -1.15797900 0.00000000 +Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 -0.12254300 0.10153000 -1.11162600 0.00000000 +Rh 8.88641725 7.72181017 17.82476018 T 1 -0.00365000 0.00449700 0.00320100 -0.00365000 0.00449700 0.00320100 0.00000000 +Rh 8.16731938 4.06207084 19.31207120 T 1 0.01638200 0.00675800 0.01003800 0.01638200 0.00675800 0.01003800 0.00000000 +Rh 11.43998051 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-0.01612300 -0.00457300 0.00971100 0.00000000 +Te 8.22936225 6.52783334 20.16708424 T 1 -0.02901100 0.00517300 0.00176200 -0.02901100 0.00517300 0.00176200 0.00000000 +Te 11.48182470 8.08012976 18.45372881 T 1 -0.00542200 -0.00823400 -0.04764200 -0.00542200 -0.00823400 -0.04764200 0.00000000 +Te 12.11339131 3.80565126 18.72124965 T 1 -0.00104700 -0.00772900 -0.01396900 -0.00104700 -0.00772900 -0.01396900 0.00000000 +Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 -0.10769900 0.08128700 -0.17408500 0.00000000 +Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 -0.05487700 -0.00067400 -0.87103000 0.00000000 +Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 -0.02121800 0.05687700 0.01210600 0.00000000 +Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 -0.06049700 0.11189800 -0.16421600 0.00000000 +Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.86948900 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0.00000000 +H 13.04313334 0.90410880 25.71531059 T 2 -0.00006400 -0.02798400 0.00042700 -0.00006400 -0.02798400 0.00042700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_69_2116_3_111-6.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_69_2116_3_111-6.xyz new file mode 100644 index 000000000..95ed48d50 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_69_2116_3_111-6.xyz @@ -0,0 +1,690 @@ +67 +Lattice="13.992857933044434 -1.0492963336033189e-31 -8.568154366412587e-16 -6.996428966522217 6.996428966522217 -4.851954936981201 -0.0 4.753545088342871e-15 38.81563949584961" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-660.7167957 energy=-660.7167957 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-660.7120682 pbc="T T T" +P 8.97365856 2.10560656 19.49266434 F 0 0.00000000 0.00000000 0.00000000 -0.07169300 0.54503300 -0.43215900 0.00000000 +P -1.96734525 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F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 6.91847229 2.79218221 15.76270866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 0.07795652 4.20424652 15.76270866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 4.20424652 6.91847229 11.09744358 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 2.79218221 0.07795652 15.94939804 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.06425219 2.85957371 26.13955111 T 2 -0.00510800 -0.05834600 -0.11802100 -0.00510800 -0.05834600 -0.11802100 +H 7.58448183 2.68389550 26.34612631 T 2 0.01710000 -0.04818700 -0.12675000 0.01710000 -0.04818700 -0.12675000 +O 6.89897721 2.72557175 25.65330555 T 2 0.00325700 -0.03944800 -0.10643600 0.00325700 -0.03944800 -0.10643600 +67 +Lattice="13.992857933044434 -1.0492963336033189e-31 -8.568154366412587e-16 -6.996428966522217 6.996428966522217 -4.851954936981201 -0.0 4.753545088342871e-15 38.81563949584961" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-660.16947097 energy=-660.16947097 pbc="T T T" +P 8.97365856 2.10560656 19.49266434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P -1.95923829 4.93767392 19.62533298 T 1 -0.01495600 0.00665100 -0.00835600 -0.01495600 0.00665100 -0.00835600 +P 11.83205941 1.92216016 22.26528673 T 1 -0.01517200 0.00824000 -0.00080600 -0.01517200 0.00824000 -0.00080600 +P -4.89082241 5.01919985 17.07139778 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.79186349 2.55588829 21.90587819 T 1 -0.00205500 0.00020100 0.00351200 -0.00205500 0.00020100 0.00351200 +P 5.01919985 4.89082241 17.06668663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 4.89082241 1.97722936 19.49737549 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 2.11809737 5.07585719 19.64141382 T 1 0.00283700 0.00017800 -0.00683400 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W -2.45463896 4.48438120 12.21215630 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.48081017 2.45463896 14.64799500 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W -4.48438120 4.54179001 14.64799500 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W -0.07795652 2.79218221 13.33673191 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 7.07438564 4.20424652 13.33673191 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W -2.79218221 6.91847229 13.52342033 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 9.78861141 0.07795652 18.37537575 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 6.96137524 1.31200588 18.19483185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 0.03505400 5.68442297 13.34287643 F 0 0.00000000 0.00000000 0.00000000 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2.79218221 0.07795652 15.94939804 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.05537055 3.00713346 26.43017352 T 2 -0.00039400 -0.02980600 -0.07251500 -0.00039400 -0.02980600 -0.07251500 +H 7.56742035 2.82059634 26.64973389 T 2 0.00988400 -0.02265800 -0.07519800 0.00988400 -0.02265800 -0.07519800 +O 6.89471302 2.89259591 25.94776040 T 2 -0.00059000 -0.02990100 -0.03790400 -0.00059000 -0.02990100 -0.03790400 +67 +Lattice="13.992857933044434 -1.0492963336033189e-31 -8.568154366412587e-16 -6.996428966522217 6.996428966522217 -4.851954936981201 -0.0 4.753545088342871e-15 38.81563949584961" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-660.1184946 energy=-660.1184946 pbc="T T T" +P 8.97365856 2.10560656 19.49266434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P -1.95980009 4.93752233 19.62500314 T 1 -0.01032600 0.00004800 -0.00377300 -0.01032600 0.00004800 -0.00377300 +P 11.83176838 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0.00000000 0.00000000 0.00000000 -0.28380400 0.09048300 -0.48820000 0.00000000 +W 2.45463896 2.51204801 14.63813400 F 0 0.00000000 0.00000000 0.00000000 -1.36991900 1.07665600 0.40061100 0.00000000 +W 4.54179001 4.48438120 14.63813400 F 0 0.00000000 0.00000000 0.00000000 0.31117100 -0.19288900 -0.62278900 0.00000000 +W 4.48438120 2.45463896 17.07397270 F 0 0.00000000 0.00000000 0.00000000 0.07200100 0.01634900 -0.09130700 0.00000000 +W 2.51204801 4.54179001 12.22201824 F 0 0.00000000 0.00000000 0.00000000 -0.80614900 1.47708200 1.67685500 0.00000000 +W 6.91847229 2.79218221 15.76270866 F 0 0.00000000 0.00000000 0.00000000 0.14848100 -0.54715100 -0.31982200 0.00000000 +W 0.07795652 4.20424652 15.76270866 F 0 0.00000000 0.00000000 0.00000000 -0.23939400 0.00165800 -0.87649300 0.00000000 +W 4.20424652 6.91847229 11.09744358 F 0 0.00000000 0.00000000 0.00000000 0.38174200 0.11362200 0.20429900 0.00000000 +W 2.79218221 0.07795652 15.94939804 F 0 0.00000000 0.00000000 0.00000000 0.08588700 0.14649900 -0.24854900 0.00000000 +H 6.04159894 3.81960291 27.77110245 T 2 0.00919100 0.00260900 -0.00789400 0.00919100 0.00260900 -0.00789400 0.00000000 +H 7.54854116 3.61331725 27.98793277 T 2 0.00909700 -0.00570800 0.00565200 0.00909700 -0.00570800 0.00565200 0.00000000 +O 6.91026497 4.04212272 27.39062611 T 2 -0.01582500 -0.01270100 -0.01196500 -0.01582500 -0.01270100 -0.01196500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz new file mode 100644 index 000000000..80298eef7 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz @@ -0,0 +1,690 @@ +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-386.52117963 energy=-386.52117963 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-386.50482209 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 -0.05299800 0.31836900 -0.06356700 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.11077400 -0.11978700 -0.26836800 0.00000000 +Ti 8.96503838 1.30545009 22.59889837 T 1 -0.00359000 -0.00437700 -0.00190700 -0.00359000 -0.00437700 -0.00190700 0.00000000 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 -0.05501100 0.06919700 0.08282600 0.00000000 +Ti 4.72928476 1.30535078 22.59885102 T 1 0.00434000 0.00115300 -0.00429500 0.00434000 0.00115300 -0.00429500 0.00000000 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.05493800 0.06711500 0.07897000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 -0.11496700 -0.12024500 -0.27162500 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.06014200 0.31787100 -0.07224400 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 -0.08403900 -0.49459600 -0.35983600 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.09420800 0.27688200 0.55008000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.09114900 -0.18680800 -0.25446000 0.00000000 +Ti 11.44644882 5.55966476 20.73688392 T 1 0.01119300 0.00157600 0.00682400 0.01119300 0.00157600 0.00682400 0.00000000 +Ti 2.24490377 5.56145360 20.73603061 T 1 -0.00655800 0.00508300 0.00653300 -0.00655800 0.00508300 0.00653300 0.00000000 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 -0.09076200 -0.18857200 -0.25382400 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.08349300 -0.49544600 -0.35935400 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 -0.09122300 0.27956100 0.55161900 0.00000000 +Ti 5.35654437 3.72513282 20.69277175 T 1 -0.00566000 -0.01925900 -0.00116100 -0.00566000 -0.01925900 -0.00116100 0.00000000 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.09862800 -0.10157200 -0.09918000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 -0.13498400 0.57151400 1.32511200 0.00000000 +Ti 11.88490414 6.18557426 17.77267893 T 1 0.00446800 0.00286400 0.01424800 0.00446800 0.00286400 0.01424800 0.00000000 +Ti 0.00811836 3.30633901 21.64509257 T 1 -0.00404100 0.00178900 -0.02329300 -0.00404100 0.00178900 -0.02329300 0.00000000 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00062100 -0.08715600 0.44641900 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00314400 -0.40878800 -0.01389100 0.00000000 +Ti 6.84778826 5.45834425 18.51878530 T 1 -0.00141600 -0.00566300 0.00446000 -0.00141600 -0.00566300 0.00446000 0.00000000 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.13420700 0.57343600 1.32559100 0.00000000 +Ti 1.80998823 6.18540950 17.77355748 T 1 -0.00695500 0.00386000 0.02102200 -0.00695500 0.00386000 0.02102200 0.00000000 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 -0.09749700 -0.10008000 -0.10203900 0.00000000 +Ti 8.35233846 3.72843582 20.69979800 T 1 -0.00639800 -0.01982900 -0.00257200 -0.00639800 -0.01982900 -0.00257200 0.00000000 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 -0.00769200 0.00188800 0.30140500 0.00000000 +Ti 1.69867932 0.50615819 21.11013419 T 1 -0.02371600 -0.01786300 0.00598300 -0.02371600 -0.01786300 0.00598300 0.00000000 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 -0.31039800 -0.21837200 0.04464300 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 -1.01646200 1.15655700 1.21525800 0.00000000 +Ti 13.69124827 7.70045347 19.22880099 T 1 0.02562400 0.00770100 0.01204400 0.02562400 0.00770100 0.01204400 0.00000000 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00032800 0.04380200 -0.51294800 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00167300 0.36566000 -0.37251500 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00531900 -0.11953800 0.08328100 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.31044600 -0.22165200 0.03595200 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 1.02557000 1.15892400 1.21879900 0.00000000 +Ti 11.99505499 0.50586368 21.11075001 T 1 0.01854300 -0.01779200 0.00961300 0.01854300 -0.01779200 0.00961300 0.00000000 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00760400 0.00113000 0.30044300 0.00000000 +Ga 2.93390691 3.23705997 22.08325566 T 1 -0.00140100 -0.00521100 -0.00130700 -0.00140100 -0.00521100 -0.00130700 0.00000000 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.08148500 -0.01221500 -0.09682700 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.27207100 -0.39493400 -0.51604100 0.00000000 +Ga 9.48323591 5.31242292 18.89198562 T 1 -0.00255700 0.00330700 -0.00947900 -0.00255700 0.00330700 -0.00947900 0.00000000 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00150400 0.37344100 0.00614500 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 -0.00094900 0.03908900 -0.40361600 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 -0.00016900 0.12114400 0.80989600 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 -0.00006600 0.04143800 -0.04761400 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 -0.27349700 -0.39112100 -0.51302200 0.00000000 +Ga 4.21241419 5.31168686 18.89282511 T 1 -0.00565100 0.00111100 -0.00489600 -0.00565100 0.00111100 -0.00489600 0.00000000 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 -0.08178900 -0.01192500 -0.09764500 0.00000000 +Ga 10.77364252 3.22644384 22.08391463 T 1 -0.00849300 -0.00554200 -0.00410200 -0.00849300 -0.00554200 -0.00410200 0.00000000 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 -0.41911900 -0.36099700 -0.85629400 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 -0.18742200 -0.30328900 -0.28647900 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.01420100 0.03799000 -0.14719500 0.00000000 +Sb 10.99669386 8.23457676 19.89199159 T 1 -0.02168300 0.00719300 0.01482200 -0.02168300 0.00719300 0.01482200 0.00000000 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00017800 -0.29091300 -0.42883900 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00126000 -0.26220100 -0.35067100 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 -0.00043500 -0.18133200 -0.40305400 0.00000000 +Sb 6.84641889 8.33653478 19.27990997 T 1 0.00555800 0.00514500 0.00073100 0.00555800 0.00514500 0.00073100 0.00000000 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 -0.01351900 0.03922100 -0.14790500 0.00000000 +Sb 2.69810877 8.23697880 19.89179042 T 1 0.00252300 -0.00493100 0.01334800 0.00252300 -0.00493100 0.01334800 0.00000000 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.19584500 -0.31327100 -0.28683900 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.41663500 -0.35697800 -0.86269000 0.00000000 +H 0.82526722 2.58288188 24.03749174 T 2 -0.01295400 -0.01185000 -0.00304400 -0.01295400 -0.01185000 -0.00304400 0.00000000 +H 12.94897001 2.50314844 24.02628354 T 2 0.00192300 -0.00867000 0.00561700 0.00192300 -0.00867000 0.00561700 0.00000000 +O 0.01340406 3.10810195 23.84945967 T 2 0.00447400 -0.03223800 0.01295700 0.00447400 -0.03223800 0.01295700 0.00000000 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.48861416 energy=-386.48861416 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.96281720 1.30381441 22.59902993 T 1 -0.00125100 -0.00787000 0.00605100 -0.00125100 -0.00787000 0.00605100 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.72677660 1.30271312 22.59933483 T 1 0.00214600 -0.00865900 0.00813400 0.00214600 -0.00865900 0.00813400 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45139783 5.55700231 20.74796925 T 1 -0.00961100 0.00028900 -0.01182000 -0.00961100 0.00028900 -0.01182000 +Ti 2.23948351 5.55600232 20.74978781 T 1 0.00951100 -0.00480000 -0.00927500 0.00951100 -0.00480000 -0.00927500 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.34632779 3.72558958 20.69894554 T 1 -0.00239500 -0.00244000 -0.00464100 -0.00239500 -0.00244000 -0.00464100 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88572697 6.19003584 17.78081873 T 1 -0.00473700 0.00036400 -0.00924100 -0.00473700 0.00036400 -0.00924100 +Ti 0.00177860 3.31464954 21.65730342 T 1 -0.00179700 0.00515600 0.01079700 -0.00179700 0.00515600 0.01079700 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84563961 5.45321769 18.52500525 T 1 -0.00250400 -0.00029200 -0.00927900 -0.00250400 -0.00029200 -0.00927900 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80472443 6.18908015 17.77900038 T 1 0.00860800 -0.00037400 -0.01105600 0.00860800 -0.00037400 -0.01105600 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.34588789 3.72528987 20.69950901 T 1 0.00280000 -0.00059100 -0.00647000 0.00280000 -0.00059100 -0.00647000 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.69283510 0.50073130 21.11676655 T 1 0.00051900 0.00105800 0.00500300 0.00051900 0.00105800 0.00500300 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69266430 7.70650184 19.25137662 T 1 -0.00930700 0.00159800 0.01160800 -0.00930700 0.00159800 0.01160800 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99920862 0.50017315 21.11799457 T 1 0.00449400 0.00676000 -0.00320500 0.00449400 0.00676000 -0.00320500 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.91748614 3.22393998 22.08798040 T 1 -0.00783500 0.00254000 0.00530400 -0.00783500 0.00254000 0.00530400 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48459881 5.31477638 18.89602789 T 1 -0.00459500 -0.00967000 0.00007700 -0.00459500 -0.00967000 0.00007700 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20547861 5.31501932 18.89711847 T 1 0.01036200 -0.00553400 -0.00549500 0.01036200 -0.00553400 -0.00549500 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.77466006 3.22454817 22.08869372 T 1 0.00775200 -0.00391500 -0.00246000 0.00775200 -0.00391500 -0.00246000 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98830365 8.23208031 19.89994341 T 1 0.00536800 0.00366000 -0.00733600 0.00536800 0.00366000 -0.00733600 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84482277 8.33315754 19.28256297 T 1 0.00557500 -0.00527700 0.00301800 0.00557500 -0.00527700 0.00301800 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70278683 8.22879227 19.89834956 T 1 0.00321200 0.01089700 -0.00764200 0.00321200 0.01089700 -0.00764200 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.80324298 3.05376678 24.27140717 T 2 0.02475900 -0.02189500 -0.06723200 0.02475900 -0.02189500 -0.06723200 +H 12.92133488 3.01929176 24.28060341 T 2 -0.03573700 -0.02464100 -0.06463100 -0.03573700 -0.02464100 -0.06463100 +O 0.00397376 3.47035889 23.88593667 T 2 0.00919800 0.00176400 0.00775500 0.00919800 0.00176400 0.00775500 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.34967432 energy=-386.34967432 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.96908491 1.30155869 22.59869388 T 1 0.00064700 -0.00220200 0.00134300 0.00064700 -0.00220200 0.00134300 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.72283995 1.30212184 22.59892084 T 1 -0.00042700 -0.00509400 -0.00150200 -0.00042700 -0.00509400 -0.00150200 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45168542 5.55130353 20.75608751 T 1 -0.00678400 0.01076900 -0.00172500 -0.00678400 0.01076900 -0.00172500 +Ti 2.23976406 5.55134504 20.75718373 T 1 0.00615000 0.00915300 -0.00080600 0.00615000 0.00915300 -0.00080600 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.33817533 3.72409012 20.70490725 T 1 -0.00134200 0.00160500 -0.00222800 -0.00134200 0.00160500 -0.00222800 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88720845 6.18756532 17.78034315 T 1 0.00019700 -0.00543200 -0.00620000 0.00019700 -0.00543200 -0.00620000 +Ti 0.00229985 3.30076885 21.72963223 T 1 0.00099300 -0.02740600 0.00809700 0.00099300 -0.02740600 0.00809700 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84583376 5.45165539 18.52668589 T 1 -0.00056900 0.00189500 -0.00269100 -0.00056900 0.00189500 -0.00269100 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80439777 6.18834744 17.78033955 T 1 0.00272300 -0.00897300 -0.01089500 0.00272300 -0.00897300 -0.01089500 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.35423414 3.72374850 20.70552253 T 1 0.00227900 0.00307000 -0.00420100 0.00227900 0.00307000 -0.00420100 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.69173643 0.49979233 21.11964458 T 1 0.00050400 0.00417700 0.00017200 0.00050400 0.00417700 0.00017200 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69322139 7.71009545 19.25588365 T 1 -0.01062200 0.00205800 0.01148400 -0.01062200 0.00205800 0.01148400 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00074940 0.49958381 21.11973439 T 1 0.00067500 0.00491100 0.00436200 0.00067500 0.00491100 0.00436200 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.89468595 3.22050872 22.10328416 T 1 0.00873000 0.00419800 -0.00508300 0.00873000 0.00419800 -0.00508300 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48693092 5.31377376 18.89776679 T 1 -0.00608300 -0.00817300 0.00408300 -0.00608300 -0.00817300 0.00408300 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20436142 5.31431811 18.89833515 T 1 0.00660800 -0.00882000 -0.00418600 0.00660800 -0.00882000 -0.00418600 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.79763118 3.21804314 22.10201056 T 1 -0.00730700 0.00447400 -0.00196900 -0.00730700 0.00447400 -0.00196900 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98699178 8.22422660 19.89730244 T 1 0.00887900 0.00368800 -0.00067600 0.00887900 0.00368800 -0.00067600 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84640479 8.33686936 19.28408832 T 1 -0.00348300 -0.00544900 -0.00499200 -0.00348300 -0.00544900 -0.00499200 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70383586 8.22392560 19.89695221 T 1 0.00892300 0.00914900 0.00575600 0.00892300 0.00914900 0.00575600 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.80237381 3.29418060 24.63634892 T 2 0.03106900 -0.02457200 -0.18126900 0.03106900 -0.02457200 -0.18126900 +H 12.93419068 3.24802654 24.65268579 T 2 -0.04657400 -0.02558000 -0.17436300 -0.04657400 -0.02558000 -0.17436300 +O 0.00757351 3.57120510 24.13882452 T 2 0.00794800 0.00256400 -0.22929700 0.00794800 0.00256400 -0.22929700 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.13490757 energy=-386.13490757 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.97184079 1.30180336 22.59838818 T 1 0.00022000 -0.00715000 0.00051300 0.00022000 -0.00715000 0.00051300 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.71992369 1.30086752 22.59847240 T 1 -0.00195300 -0.00457200 -0.00040000 -0.00195300 -0.00457200 -0.00040000 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45211767 5.55051503 20.75995031 T 1 -0.00151000 0.00146300 -0.00681300 -0.00151000 0.00146300 -0.00681300 +Ti 2.23975091 5.55031032 20.76108774 T 1 0.00125600 -0.00292900 -0.00453000 0.00125600 -0.00292900 -0.00453000 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.33495317 3.72353490 20.70663447 T 1 -0.01169900 0.00381500 0.00124800 -0.01169900 0.00381500 0.00124800 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88698009 6.18676262 17.77889411 T 1 0.00099400 -0.00028200 -0.00109700 0.00099400 -0.00028200 -0.00109700 +Ti 0.00316218 3.30311234 21.70168265 T 1 -0.00140800 -0.01944500 0.03134600 -0.00140800 -0.01944500 0.03134600 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84602288 5.45280010 18.52670894 T 1 -0.00130900 -0.00136900 -0.00935800 -0.00130900 -0.00136900 -0.00935800 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80470064 6.18726502 17.77860712 T 1 -0.00152500 -0.00400200 -0.00448200 -0.00152500 -0.00400200 -0.00448200 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.35794344 3.72359294 20.70726760 T 1 0.00967200 0.00302700 0.00088000 0.00967200 0.00302700 0.00088000 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.69001126 0.49731250 21.11799445 T 1 0.00204500 -0.00139200 0.00866200 0.00204500 -0.00139200 0.00866200 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69238319 7.71166426 19.26031970 T 1 -0.00756800 0.00219200 0.00001700 -0.00756800 0.00219200 0.00001700 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00250997 0.49700021 21.11823875 T 1 -0.00053800 -0.00120200 0.00566100 -0.00053800 -0.00120200 0.00566100 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.87789073 3.21255191 22.11101636 T 1 0.01074700 0.00252000 -0.00224300 0.01074700 0.00252000 -0.00224300 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48623851 5.31435256 18.89845728 T 1 0.00525200 -0.00893200 -0.00204900 0.00525200 -0.00893200 -0.00204900 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20505432 5.31440755 18.89773064 T 1 0.00021300 -0.00859100 0.00830600 0.00021300 -0.00859100 0.00830600 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.81458146 3.21146227 22.11089072 T 1 -0.00401800 0.00295700 -0.00556100 -0.00401800 0.00295700 -0.00556100 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98610002 8.22311393 19.89545161 T 1 0.00405100 0.00114900 0.00121400 0.00405100 0.00114900 0.00121400 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84622758 8.33610247 19.28370338 T 1 -0.00038100 -0.00051400 0.00059900 -0.00038100 -0.00051400 0.00059900 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70442799 8.22230862 19.89633447 T 1 0.00660300 0.01062400 -0.00199200 0.00660300 0.01062400 -0.00199200 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.80322271 3.31374788 24.97352560 T 2 0.00637300 -0.01518900 -0.16710500 0.00637300 -0.01518900 -0.16710500 +H 12.94718312 3.26050233 24.99401282 T 2 -0.01391400 -0.01311700 -0.16486400 -0.01391400 -0.01311700 -0.16486400 +O 0.01128638 3.60240054 24.47976240 T 2 -0.00132600 -0.00209700 -0.23676400 -0.00132600 -0.00209700 -0.23676400 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.9790677 energy=-385.9790677 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.97601417 1.30240419 22.59831572 T 1 -0.00646000 -0.00504700 0.00321300 -0.00646000 -0.00504700 0.00321300 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.71601599 1.30061573 22.59836923 T 1 0.00327300 -0.00105000 0.00270400 0.00327300 -0.00105000 0.00270400 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45452750 5.54952288 20.76346535 T 1 -0.00163600 0.00263300 -0.00191600 -0.00163600 0.00263300 -0.00191600 +Ti 2.23782467 5.54795152 20.76436504 T 1 0.00018800 0.00513400 -0.00204500 0.00018800 0.00513400 -0.00204500 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.33259877 3.72353981 20.70695784 T 1 -0.00147500 -0.00140700 0.00497800 -0.00147500 -0.00140700 0.00497800 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88802185 6.18652103 17.77663617 T 1 0.00026700 0.00033600 -0.00375700 0.00026700 0.00033600 -0.00375700 +Ti 0.00266950 3.31864271 21.65092989 T 1 -0.00150200 -0.00398900 0.01207900 -0.00150200 -0.00398900 0.01207900 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84606418 5.45304784 18.52670787 T 1 -0.00245200 -0.00297800 -0.00099200 -0.00245200 -0.00297800 -0.00099200 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80334067 6.18675351 17.77588908 T 1 0.00117900 -0.00195000 -0.00478400 0.00117900 -0.00195000 -0.00478400 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.35946913 3.72333299 20.70790886 T 1 0.00259700 -0.00149300 0.00280900 0.00259700 -0.00149300 0.00280900 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.68877102 0.49308180 21.11692422 T 1 0.00144800 -0.00086600 0.00066200 0.00144800 -0.00086600 0.00066200 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69229257 7.71125555 19.26320811 T 1 -0.00296900 0.00034300 0.00473400 -0.00296900 0.00034300 0.00473400 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00364165 0.49257912 21.11714388 T 1 -0.00023000 0.00176000 0.00142400 -0.00023000 0.00176000 0.00142400 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.86891423 3.20940317 22.11540279 T 1 0.01151400 0.00135200 0.00197200 0.01151400 0.00135200 0.00197200 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48717507 5.31373310 18.89835268 T 1 0.00141900 -0.00543700 0.00825300 0.00141900 -0.00543700 0.00825300 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20382660 5.31426700 18.89830142 T 1 0.00126200 -0.00347800 0.00782300 0.00126200 -0.00347800 0.00782300 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.82424973 3.20910958 22.11591751 T 1 -0.01240700 0.00075700 -0.00096300 -0.01240700 0.00075700 -0.00096300 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98548499 8.22129106 19.89487761 T 1 0.00261100 0.00360900 0.00347000 0.00261100 0.00360900 0.00347000 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84618123 8.33893354 19.28165037 T 1 0.00203200 0.00148800 -0.00018400 0.00203200 0.00148800 -0.00018400 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70476588 8.22029342 19.89452807 T 1 0.00664700 0.00822100 0.00250000 0.00664700 0.00822100 0.00250000 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.80682163 3.31812441 25.30205586 T 2 -0.00986400 -0.01254000 -0.10525200 -0.00986400 -0.01254000 -0.10525200 +H 12.95620015 3.26011297 25.32282748 T 2 0.01685900 -0.00326800 -0.11092100 0.01685900 -0.00326800 -0.11092100 +O 0.01538978 3.65015046 24.83764054 T 2 -0.01063800 0.00197300 -0.12376900 -0.01063800 0.00197300 -0.12376900 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.88928982 energy=-385.88928982 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.97809064 1.30251033 22.59818219 T 1 -0.00257300 -0.00305000 0.00375100 -0.00257300 -0.00305000 0.00375100 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.71367936 1.30181312 22.59837918 T 1 0.00305300 -0.00368100 0.00283300 0.00305300 -0.00368100 0.00283300 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45769785 5.54963637 20.76660252 T 1 0.00051100 -0.00092600 -0.00159800 0.00051100 -0.00092600 -0.00159800 +Ti 2.23421308 5.54823637 20.76760940 T 1 0.00067600 0.00117200 -0.00116300 0.00067600 0.00117200 -0.00116300 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.33126740 3.72333186 20.70807198 T 1 -0.00358800 0.00042500 0.00246600 -0.00358800 0.00042500 0.00246600 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88824919 6.18776056 17.77522098 T 1 0.00270100 -0.00027000 -0.00083700 0.00270100 -0.00027000 -0.00083700 +Ti 0.00101252 3.33232013 21.61877888 T 1 -0.00053800 -0.00402700 0.00564500 -0.00053800 -0.00402700 0.00564500 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84635305 5.45281027 18.52738623 T 1 -0.00423900 -0.00181600 -0.00260100 -0.00423900 -0.00181600 -0.00260100 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80280456 6.18758154 17.77406436 T 1 0.00036000 -0.00195600 -0.00167800 0.00036000 -0.00195600 -0.00167800 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.35970959 3.72289918 20.70798261 T 1 0.00546400 0.00191900 0.00128500 0.00546400 0.00191900 0.00128500 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.68823835 0.49062726 21.11601272 T 1 0.00072500 -0.00246800 0.00516300 0.00072500 -0.00246800 0.00516300 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69277625 7.71097446 19.26580715 T 1 -0.00696500 0.00143700 0.00056300 -0.00696500 0.00143700 0.00056300 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00415462 0.49041508 21.11601560 T 1 0.00011400 -0.00127800 0.00594900 0.00011400 -0.00127800 0.00594900 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.86030497 3.20954501 22.11841098 T 1 0.00415200 0.00192200 0.00489500 0.00415200 0.00192200 0.00489500 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48865949 5.31416275 18.89882677 T 1 0.00396800 -0.00062800 0.00669700 0.00396800 -0.00062800 0.00669700 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20292676 5.31454264 18.89873784 T 1 0.00132700 -0.00143400 0.00839600 0.00132700 -0.00143400 0.00839600 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.83151152 3.21035591 22.11880779 T 1 -0.00365900 0.00336400 0.00025300 -0.00365900 0.00336400 0.00025300 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98503535 8.22085117 19.89483567 T 1 0.00501100 -0.00049300 -0.00210300 0.00501100 -0.00049300 -0.00210300 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84626330 8.34015449 19.28151137 T 1 -0.00041200 -0.00273100 -0.00066400 -0.00041200 -0.00273100 -0.00066400 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70652275 8.21933990 19.89431127 T 1 0.00501800 0.00225800 -0.00089500 0.00501800 0.00225800 -0.00089500 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.80892259 3.34619649 25.63032449 T 2 -0.01809900 -0.00546200 -0.06448000 -0.01809900 -0.00546200 -0.06448000 +H 12.96184568 3.28129354 25.64421894 T 2 0.02268300 0.00127500 -0.06581100 0.02268300 0.00127500 -0.06581100 +O 0.01770110 3.73126229 25.20981421 T 2 -0.00387900 -0.00468500 -0.05530500 -0.00387900 -0.00468500 -0.05530500 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.84009679 energy=-385.84009679 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.98091509 1.30280959 22.59921504 T 1 -0.00509000 -0.00537400 -0.00054400 -0.00509000 -0.00537400 -0.00054400 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.70968310 1.30218966 22.59977481 T 1 0.00286300 -0.00509800 -0.00313400 0.00286300 -0.00509800 -0.00313400 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.45979607 5.55040493 20.77009987 T 1 0.00233500 -0.00452900 -0.00323100 0.00233500 -0.00452900 -0.00323100 +Ti 2.23172320 5.54872387 20.77208068 T 1 -0.00269300 -0.00354500 -0.00382500 -0.00269300 -0.00354500 -0.00382500 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.32937146 3.72397316 20.70917684 T 1 -0.00127200 -0.00341400 0.00394400 -0.00127200 -0.00341400 0.00394400 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88853046 6.18792197 17.77470579 T 1 0.00113000 0.00000500 -0.00314500 0.00113000 0.00000500 -0.00314500 +Ti -0.00000357 3.34169254 21.60125478 T 1 0.00008200 -0.00703900 0.00405700 0.00008200 -0.00703900 0.00405700 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84571633 5.45287240 18.52810545 T 1 -0.00186900 -0.00294300 -0.00287000 -0.00186900 -0.00294300 -0.00287000 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80241499 6.18674869 17.77274184 T 1 0.00107200 0.00130400 -0.00161800 0.00107200 0.00130400 -0.00161800 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.36116815 3.72355721 20.70855987 T 1 0.00187400 -0.00272800 0.00300200 0.00187400 -0.00272800 0.00300200 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.68816151 0.48942190 21.11597437 T 1 -0.00026300 -0.00005600 0.00569100 -0.00026300 -0.00005600 0.00569100 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69312688 7.71054599 19.26909395 T 1 -0.00949200 0.00023200 -0.00272000 -0.00949200 0.00023200 -0.00272000 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00440957 0.48919453 21.11556045 T 1 0.00151000 0.00108600 0.00661500 0.00151000 0.00108600 0.00661500 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.85367784 3.21232767 22.12325512 T 1 0.00645800 -0.00486200 0.00075300 0.00645800 -0.00486200 0.00075300 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48863555 5.31522712 18.89991730 T 1 0.00567200 -0.00048800 0.00547800 0.00567200 -0.00048800 0.00547800 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20206431 5.31590220 18.90102670 T 1 0.00122600 0.00531200 -0.00153600 0.00122600 0.00531200 -0.00153600 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.83634301 3.21209825 22.12182266 T 1 -0.00499100 0.00208400 -0.00133600 -0.00499100 0.00208400 -0.00133600 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98529563 8.22120458 19.89465947 T 1 0.00507600 -0.00255500 0.00159600 0.00507600 -0.00255500 0.00159600 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84563869 8.34116279 19.28125938 T 1 0.00469100 0.00096400 0.00126500 0.00469100 0.00096400 0.00126500 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70674395 8.21831593 19.89447407 T 1 0.00662400 0.00556800 -0.00083900 0.00662400 0.00556800 -0.00083900 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.81052958 3.40579499 25.95065004 T 2 -0.01796800 -0.00504500 -0.03497800 -0.01796800 -0.00504500 -0.03497800 +H 12.96551670 3.33586160 25.95447386 T 2 0.01837100 -0.00180100 -0.03288200 0.01837100 -0.00180100 -0.03288200 +O 0.01873153 3.85727088 25.60523076 T 2 -0.00104500 -0.00648900 -0.03123500 -0.00104500 -0.00648900 -0.03123500 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.81157568 energy=-385.81157568 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.98372013 1.30262040 22.59949298 T 1 -0.00536100 -0.00927800 0.00245000 -0.00536100 -0.00927800 0.00245000 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.70719651 1.30137247 22.59960974 T 1 0.00177300 -0.00773000 0.00352200 0.00177300 -0.00773000 0.00352200 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.46263769 5.54955139 20.77323350 T 1 0.00034300 -0.00716200 -0.00169600 0.00034300 -0.00716200 -0.00169600 +Ti 2.22931838 5.54773605 20.77500139 T 1 -0.00144900 -0.00951600 -0.00003700 -0.00144900 -0.00951600 -0.00003700 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.32679982 3.72373953 20.71094986 T 1 -0.00139100 -0.00011600 0.00450800 -0.00139100 -0.00011600 0.00450800 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.89009403 6.18816689 17.77389386 T 1 -0.00517300 -0.00296400 -0.00769700 -0.00517300 -0.00296400 -0.00769700 +Ti -0.00078299 3.34528696 21.59213657 T 1 0.00121900 -0.00807800 0.00049300 0.00121900 -0.00807800 0.00049300 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84598335 5.45265943 18.52804878 T 1 -0.00329700 0.00050200 -0.00130000 -0.00329700 0.00050200 -0.00130000 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80105987 6.18798828 17.77262137 T 1 0.00729800 -0.00585000 -0.00817900 0.00729800 -0.00585000 -0.00817900 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.36240397 3.72301760 20.71009252 T 1 0.00398200 -0.00026800 0.00120900 0.00398200 -0.00026800 0.00120900 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.68727594 0.48887683 21.11696514 T 1 0.00710700 0.00005900 0.00401500 0.00710700 0.00005900 0.00401500 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69325258 7.70955434 19.26921896 T 1 -0.00921500 0.00483100 0.00490900 -0.00921500 0.00483100 0.00490900 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00519161 0.48874220 21.11693257 T 1 -0.00210800 0.00491000 -0.00532900 -0.00210800 0.00491000 -0.00532900 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.84838123 3.21110041 22.12611663 T 1 -0.00230500 -0.00117800 -0.00237500 -0.00230500 -0.00117800 -0.00237500 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48983017 5.31723726 18.90233907 T 1 0.00228100 -0.00103800 0.00273800 0.00228100 -0.00103800 0.00273800 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20108351 5.31742005 18.90232817 T 1 0.00226500 0.00333800 -0.00249900 0.00226500 0.00333800 -0.00249900 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.84157759 3.21155728 22.12461317 T 1 0.00366700 0.00457400 -0.00110200 0.00366700 0.00457400 -0.00110200 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98604363 8.21946078 19.89375577 T 1 -0.00447300 -0.00447400 0.00866300 -0.00447300 -0.00447400 0.00866300 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84572093 8.34270735 19.28052257 T 1 0.00370700 -0.00062100 0.00042400 0.00370700 -0.00062100 0.00042400 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70697644 8.21614002 19.89493503 T 1 0.01163100 0.01462600 -0.00572600 0.01163100 0.01462600 -0.00572600 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.81039443 3.50408801 26.26232271 T 2 -0.01133400 -0.00659900 -0.01783100 -0.01133400 -0.00659900 -0.01783100 +H 12.96695091 3.43014456 26.26102331 T 2 0.01535000 -0.00115200 -0.01858000 0.01535000 -0.00115200 -0.01858000 +O 0.01644325 4.01132796 26.01408922 T 2 -0.00326000 -0.00590600 -0.02286100 -0.00326000 -0.00590600 -0.02286100 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.7930393 energy=-385.7930393 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.98427543 1.30226426 22.60032274 T 1 -0.00035500 -0.00757500 -0.00162300 -0.00035500 -0.00757500 -0.00162300 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.70698126 1.30136122 22.60011974 T 1 -0.00108600 -0.00881500 0.00136200 -0.00108600 -0.00881500 0.00136200 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.46403634 5.54919675 20.77549668 T 1 0.00167700 -0.00438000 -0.00152300 0.00167700 -0.00438000 -0.00152300 +Ti 2.22777115 5.54887388 20.77644508 T 1 -0.00389600 -0.01008500 0.00220700 -0.00389600 -0.01008500 0.00220700 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.32696666 3.72345449 20.71188170 T 1 -0.00536100 0.00036100 0.00432200 -0.00536100 0.00036100 0.00432200 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.88960686 6.18757518 17.77340830 T 1 0.00037700 0.00101400 -0.00439100 0.00037700 0.00101400 -0.00439100 +Ti -0.00118835 3.34665627 21.58733332 T 1 0.00228300 -0.00681800 0.00174300 0.00228300 -0.00681800 0.00174300 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84625801 5.45243025 18.52825925 T 1 -0.00915600 0.00218300 -0.00412300 -0.00915600 0.00218300 -0.00412300 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.80106963 6.18733253 17.77200427 T 1 0.00279700 0.00027900 -0.00427700 0.00279700 0.00027900 -0.00427700 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.36278522 3.72296172 20.71070915 T 1 0.00906600 -0.00081300 0.00328400 0.00906600 -0.00081300 0.00328400 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.68728407 0.48947832 21.11669214 T 1 0.00486500 -0.00506800 0.00694700 0.00486500 -0.00506800 0.00694700 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.69285894 7.70991481 19.27097829 T 1 -0.00837100 -0.00008000 -0.00213600 -0.00837100 -0.00008000 -0.00213600 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 12.00468144 0.48946105 21.11683961 T 1 0.00150900 -0.00243000 0.00199000 0.00150900 -0.00243000 0.00199000 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.84714964 3.21199735 22.12700926 T 1 -0.00396300 -0.00398700 0.00151400 -0.00396300 -0.00398700 0.00151400 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.48916173 5.31779516 18.90296993 T 1 0.01294900 -0.00060100 0.00206600 0.01294900 -0.00060100 0.00206600 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.20068132 5.31820213 18.90392352 T 1 0.00237100 0.00473400 -0.00850800 0.00237100 0.00473400 -0.00850800 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 10.84461458 3.21184568 22.12673238 T 1 0.00587100 0.00217500 0.00042200 0.00587100 0.00217500 0.00042200 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 10.98520172 8.21851849 19.89409764 T 1 0.00039300 -0.00302100 0.00223800 0.00039300 -0.00302100 0.00223800 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.84602088 8.34251164 19.28049574 T 1 -0.00002400 0.00370500 0.00068400 -0.00002400 0.00370500 0.00068400 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.70641097 8.21684891 19.89466460 T 1 0.01062700 0.01252200 -0.00681700 0.01062700 0.01252200 -0.00681700 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 0.81173755 3.61847858 26.59119513 T 2 -0.00751000 -0.00612700 -0.01295000 -0.00751000 -0.00612700 -0.01295000 +H 12.96891376 3.54828137 26.58236759 T 2 0.01085600 -0.00202300 -0.01213800 0.01085600 -0.00202300 -0.01213800 +O 0.01871626 4.15857820 26.42313965 T 2 -0.00488800 0.00133600 -0.00303900 -0.00488800 0.00133600 -0.00303900 +67 +Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-385.78440263 energy=-385.78440263 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-385.77010519 pbc="T T T" +Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 -0.08329600 0.31740700 0.01216900 0.00000000 +Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.10621300 -0.11227900 -0.26891300 0.00000000 +Ti 8.97772198 1.30749524 22.59823350 T 1 0.02226200 0.00109300 -0.00698900 0.02226200 0.00109300 -0.00698900 0.00000000 +Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 -0.04883600 0.06188300 0.11192900 0.00000000 +Ti 4.71697194 1.30926155 22.59824569 T 1 -0.01343700 -0.00271900 -0.01098600 -0.01343700 -0.00271900 -0.01098600 0.00000000 +Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.05018200 0.06056200 0.10404300 0.00000000 +Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 -0.10411100 -0.11214800 -0.26695200 0.00000000 +Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.08744200 0.31250900 0.00474000 0.00000000 +Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 -0.08187400 -0.49341100 -0.36217500 0.00000000 +Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.10324300 0.26896900 0.54999400 0.00000000 +Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.09110700 -0.19753200 -0.27184200 0.00000000 +Ti 11.45527895 5.55515733 20.76776284 T 1 0.03080300 -0.01172100 0.01342000 0.03080300 -0.01172100 0.01342000 0.00000000 +Ti 2.23547777 5.55757539 20.76548890 T 1 -0.01766300 -0.00462200 0.00691800 -0.01766300 -0.00462200 0.00691800 0.00000000 +Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 -0.09032600 -0.20114200 -0.27378900 0.00000000 +Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.08119500 -0.49304100 -0.36140200 0.00000000 +Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 -0.09484800 0.26788100 0.54800900 0.00000000 +Ti 5.33664408 3.72222853 20.70604215 T 1 -0.00730600 0.00168100 0.00572700 -0.00730600 0.00168100 0.00572700 0.00000000 +Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.09268600 -0.09126400 -0.09125600 0.00000000 +Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 -0.13509400 0.57247800 1.32955400 0.00000000 +Ti 11.88827056 6.18940926 17.77367425 T 1 0.00350500 -0.00756300 -0.01811500 0.00350500 -0.00756300 -0.01811500 0.00000000 +Ti 0.00440366 3.34271739 21.58489233 T 1 -0.00344600 0.00807400 0.00944700 -0.00344600 0.00807400 0.00944700 0.00000000 +Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00040500 -0.10193300 0.41531100 0.00000000 +Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 -0.00241100 -0.40318700 -0.01205600 0.00000000 +Ti 6.84728178 5.45194153 18.52644237 T 1 0.00749100 0.00343900 0.00836200 0.00749100 0.00343900 0.00836200 0.00000000 +Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.13609700 0.57209600 1.32914800 0.00000000 +Ti 1.80678854 6.19106004 17.77569843 T 1 -0.00085500 -0.01260600 -0.01392800 -0.00085500 -0.01260600 -0.01392800 0.00000000 +Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 -0.09117900 -0.08728200 -0.08840200 0.00000000 +Ti 8.36803656 3.72484837 20.71046725 T 1 -0.00239500 0.00098400 0.00421500 -0.00239500 0.00098400 0.00421500 0.00000000 +Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 -0.00973000 0.00076500 0.30267800 0.00000000 +Ti 1.69184232 0.49311830 21.11381514 T 1 -0.02634800 -0.00413500 -0.00856300 -0.02634800 -0.00413500 -0.00856300 0.00000000 +Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 -0.29980500 -0.20554800 0.05162900 0.00000000 +Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 -1.02823700 1.16092600 1.21726700 0.00000000 +Ti 13.69266805 7.70658270 19.25999889 T 1 0.01061000 0.03391200 0.02193100 0.01061000 0.03391200 0.02193100 0.00000000 +Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00009200 0.03445300 -0.52239200 0.00000000 +Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 -0.00195300 0.36073600 -0.36714100 0.00000000 +Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00384200 -0.07743500 0.09053900 0.00000000 +Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.30249200 -0.20919100 0.04516700 0.00000000 +Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 1.01845000 1.15810800 1.21378400 0.00000000 +Ti 12.00136822 0.49346045 21.11381442 T 1 0.02132900 -0.01047700 0.00350900 0.02132900 -0.01047700 0.00350900 0.00000000 +Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00978100 0.00153600 0.30266200 0.00000000 +Ga 2.85726697 3.22443390 22.12277816 T 1 0.00101900 -0.02069000 0.00141200 0.00101900 -0.02069000 0.00141200 0.00000000 +Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.07970800 -0.01609500 -0.10096600 0.00000000 +Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.27385100 -0.38951600 -0.51088500 0.00000000 +Ga 9.49200009 5.31628691 18.89909652 T 1 -0.02328800 -0.00353100 0.00245600 -0.02328800 -0.00353100 0.00245600 0.00000000 +Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 -0.00254600 0.46620300 -0.12729900 0.00000000 +Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00102400 0.03952900 -0.40723900 0.00000000 +Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00015700 0.12102300 0.81415200 0.00000000 +Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00050100 0.03426600 -0.03685500 0.00000000 +Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 -0.27316200 -0.39375100 -0.51414000 0.00000000 +Ga 4.20548454 5.31488617 18.89835854 T 1 -0.00036200 -0.00628300 0.01417800 -0.00036200 -0.00628300 0.01417800 0.00000000 +Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 -0.07891700 -0.01555700 -0.10070700 0.00000000 +Ga 10.84485426 3.21965744 22.12325393 T 1 -0.00580400 -0.02635900 0.00218500 -0.00580400 -0.02635900 0.00218500 0.00000000 +Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 -0.41533800 -0.35923100 -0.86139700 0.00000000 +Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 -0.23966900 -0.33027800 -0.28931300 0.00000000 +Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.01938300 0.05087400 -0.13966400 0.00000000 +Sb 10.99123034 8.22412279 19.89195656 T 1 -0.03092800 0.00082900 0.00573200 -0.03092800 0.00082900 0.00573200 0.00000000 +Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00086100 -0.28815000 -0.42793400 0.00000000 +Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00060200 -0.36817800 -0.39225900 0.00000000 +Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00041600 -0.17901400 -0.39107000 0.00000000 +Sb 6.84753246 8.34346334 19.28005513 T 1 -0.00890100 -0.01577700 0.00236700 -0.00890100 -0.01577700 0.00236700 0.00000000 +Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 -0.01952600 0.05423600 -0.14103100 0.00000000 +Sb 2.70373836 8.22764306 19.89003215 T 1 0.01769700 -0.00726800 0.01681000 0.01769700 -0.00726800 0.01681000 0.00000000 +Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.24630500 -0.33742600 -0.29270700 0.00000000 +Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.41732700 -0.36251500 -0.85535200 0.00000000 +H 0.81064736 3.69856019 26.81108373 T 2 -0.00146000 -0.02870200 -0.00698600 -0.00146000 -0.02870200 -0.00698600 0.00000000 +H 12.96643930 3.61993731 26.79447346 T 2 0.03919000 0.00140900 -0.01531700 0.03919000 0.00140900 -0.01531700 0.00000000 +O 0.01572776 4.22783031 26.62217108 T 2 -0.03421700 0.01969700 -0.00542500 -0.03421700 0.01969700 -0.00542500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz new file mode 100644 index 000000000..e853db1fa --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz @@ -0,0 +1,540 @@ +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-52.16880355 energy=-52.16880355 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-52.18090499 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.10121200 -0.00984800 0.01737000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 -0.01827100 -0.12929400 -0.18349100 0.00000000 +Hg 6.00182505 1.55669553 21.41458383 T 1 -0.01344700 -0.00435500 0.00818900 -0.01344700 -0.00435500 0.00818900 0.00000000 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.13490200 0.03662100 0.05155600 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 -0.12140600 0.01525900 0.08486700 0.00000000 +Hg 2.20927040 6.03215003 21.26885174 T 1 0.00006200 -0.01208800 -0.00539100 0.00006200 -0.01208800 -0.00539100 0.00000000 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 -0.13254000 -0.04860800 -0.17160600 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 -0.14694900 -0.05349400 0.06304400 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.14354800 0.22408900 0.09145800 0.00000000 +Sr 5.56056881 4.85154352 20.30069359 T 1 -0.00822600 0.00137000 0.01207100 -0.00822600 0.00137000 0.01207100 0.00000000 +Sr 2.48231456 2.55421294 22.10992386 T 1 -0.00826500 0.00418300 -0.01269700 -0.00826500 0.00418300 -0.01269700 0.00000000 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.03797700 -0.05595700 0.07080300 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.15707900 -0.05408000 -0.06106200 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.01235800 -0.11852600 -0.16936500 0.00000000 +Hg 6.41666064 8.11846699 22.00157878 T 1 0.00632200 -0.00901500 0.00775500 0.00632200 -0.00901500 0.00775500 0.00000000 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.11674100 0.05295900 0.05587000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12157700 0.02024200 0.07767600 0.00000000 +Hg 2.78117749 12.51465108 21.82644974 T 1 0.00270000 -0.03265300 -0.00209200 0.00270000 -0.03265300 -0.00209200 0.00000000 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12387500 -0.03821600 -0.15378100 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.16918700 -0.00298600 0.06264700 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.14810900 0.23477300 0.08468600 0.00000000 +Sr 6.08152125 11.37068140 20.81519479 T 1 -0.01024300 0.00403500 0.00900900 -0.01024300 0.00403500 0.00900900 0.00000000 +Sr 2.97100619 9.11240546 22.39152543 T 1 0.00244900 0.01309300 0.00255100 0.00244900 0.01309300 0.00255100 0.00000000 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.01816800 -0.03785000 0.06142800 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.15539500 -0.05597000 -0.05826800 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.01078800 -0.12139400 -0.17861800 0.00000000 +Hg 12.49253388 1.59248780 21.97455839 T 1 -0.02871300 0.00919400 0.00882000 -0.02871300 0.00919400 0.00882000 0.00000000 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.11903000 0.03541800 0.04481300 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.13206300 0.01744300 0.09445800 0.00000000 +Hg 8.75904818 5.96851821 21.84315952 T 1 -0.01249900 0.01838700 0.01156600 -0.01249900 0.01838700 0.01156600 0.00000000 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12670600 -0.05391100 -0.15562800 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.16933800 -0.00507700 0.07279600 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.16011300 0.22627400 0.08141600 0.00000000 +Sr 12.08624295 4.87415135 20.81724304 T 1 -0.00943700 -0.00624400 0.01430500 -0.00943700 -0.00624400 0.01430500 0.00000000 +Sr 9.03077137 2.58264813 22.40754447 T 1 -0.01319000 -0.01340900 -0.00754200 -0.01319000 -0.01340900 -0.00754200 0.00000000 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.04034200 -0.06403700 0.04930400 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.16632700 -0.05165000 -0.03928900 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 -0.00269500 -0.11847600 -0.17723700 0.00000000 +Hg 12.93933368 8.13210920 22.55363447 T 1 -0.00972700 -0.00192200 -0.00305400 -0.00972700 -0.00192200 -0.00305400 0.00000000 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.12739700 0.03826100 0.05518400 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 -0.10675400 0.02132800 0.08073600 0.00000000 +Hg 9.34676576 12.46914819 22.35896161 T 1 -0.01656200 0.01166200 -0.00346000 -0.01656200 0.01166200 -0.00346000 0.00000000 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 -0.12713000 -0.04641800 -0.15250700 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 -0.17220000 -0.00775100 0.07889400 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.15500500 0.23410800 0.08413800 0.00000000 +Sr 12.61483805 11.37899480 21.33388014 T 1 -0.00569300 -0.00677400 0.00225800 -0.00569300 -0.00677400 0.00225800 0.00000000 +Sr 9.50855728 9.09306108 22.88767993 T 1 -0.00333100 -0.01100900 -0.00745400 -0.00333100 -0.01100900 -0.00745400 0.00000000 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.04699200 -0.05352800 0.07705300 0.00000000 +N 2.04960635 3.82528229 24.29841888 T 2 -0.00169900 0.01434800 -0.00723400 -0.00169900 0.01434800 -0.00723400 0.00000000 +O 3.00851311 3.02171202 24.55813099 T 2 -0.01757500 0.03380400 0.02837400 -0.01757500 0.03380400 0.02837400 0.00000000 +O 1.91860694 4.80785450 25.35542141 T 2 -0.00537200 -0.02625900 0.00214600 -0.00537200 -0.02625900 0.00214600 0.00000000 +H 1.17296412 5.35070682 25.01521514 T 2 0.01794500 -0.01605200 0.00253200 0.01794500 -0.01605200 0.00253200 0.00000000 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-52.16236168 energy=-52.16236168 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.95365247 1.59171321 21.45387967 T 1 -0.01362000 -0.00479600 -0.00370800 -0.01362000 -0.00479600 -0.00370800 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.17830509 5.96441755 21.33678338 T 1 0.00503500 0.00867500 -0.00054900 0.00503500 0.00867500 -0.00054900 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.51853402 4.86733535 20.34138938 T 1 -0.00407300 0.00124700 0.00064400 -0.00407300 0.00124700 0.00064400 +Sr 2.44602138 2.51576619 22.16677324 T 1 0.00013700 -0.00294000 -0.02511400 0.00013700 -0.00294000 -0.02511400 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.38675669 8.11302545 22.03002538 T 1 -0.00809300 0.00193300 -0.00234700 -0.00809300 0.00193300 -0.00234700 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.72225782 12.50105237 21.80579644 T 1 0.00178200 -0.00638600 0.00464300 0.00178200 -0.00638600 0.00464300 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.05434183 11.37486705 20.83070881 T 1 0.00329100 0.00080500 0.00211400 0.00329100 0.00080500 0.00211400 +Sr 2.93817937 9.09852093 22.37561834 T 1 0.00579200 0.00631200 0.00397000 0.00579200 0.00631200 0.00397000 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.44953776 1.60557012 21.99910626 T 1 -0.01317400 -0.00164600 0.00387500 -0.01317400 -0.00164600 0.00387500 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.69224689 5.95040772 21.86339877 T 1 -0.00298400 -0.00327500 -0.00139700 -0.00298400 -0.00327500 -0.00139700 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.05746569 4.88100215 20.85059434 T 1 0.00712800 0.00146900 0.00316800 0.00712800 0.00146900 0.00316800 +Sr 8.99411264 2.56408426 22.40241673 T 1 0.00678200 -0.00062700 0.00426400 0.00678200 -0.00062700 0.00426400 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.93011681 8.11609152 22.51829592 T 1 -0.00205100 -0.00100800 0.00128500 -0.00205100 -0.00100800 0.00128500 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.26704937 12.46609351 22.35812951 T 1 0.00312600 0.00009400 -0.01270400 0.00312600 0.00009400 -0.01270400 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.58825951 11.38753929 21.34255332 T 1 -0.00268500 0.00129500 -0.00176500 -0.00268500 0.00129500 -0.00176500 +Sr 9.48541023 9.08053404 22.87500443 T 1 0.00282100 -0.00614100 0.00294500 0.00282100 -0.00614100 0.00294500 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 2.57958879 2.94032179 24.76550890 T 2 -0.01960800 0.02365800 -0.01812700 -0.01960800 0.02365800 -0.01812700 +O 3.24972430 1.89601546 24.46834303 T 2 0.01415600 -0.02971800 0.01094000 0.01415600 -0.02971800 0.01094000 +O 2.92051080 3.36756552 26.10717427 T 2 -0.00259600 0.00786600 0.00315100 -0.00259600 0.00786600 0.00315100 +H 2.35268940 4.16062271 26.21007458 T 2 -0.01714000 0.02081000 0.00407200 -0.01714000 0.02081000 0.00407200 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-52.08976798 energy=-52.08976798 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.02358184 1.57941403 21.39109260 T 1 -0.01356500 0.00480500 -0.00502400 -0.01356500 0.00480500 -0.00502400 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.19007614 5.82231807 21.45380393 T 1 0.00121200 -0.00966000 0.00940200 0.00121200 -0.00966000 0.00940200 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.50718141 4.85901250 20.35507799 T 1 -0.00332600 -0.00189000 0.00083300 -0.00332600 -0.00189000 0.00083300 +Sr 2.56437339 2.33098761 22.26292504 T 1 -0.00279600 0.01542900 -0.01959100 -0.00279600 0.01542900 -0.01959100 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.38054722 8.07256411 22.03813312 T 1 0.00259200 0.00041100 0.00116200 0.00259200 0.00041100 0.00116200 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.66401325 12.46156095 21.78855277 T 1 -0.00488400 -0.00107100 -0.00621100 -0.00488400 -0.00107100 -0.00621100 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.05723583 11.36273396 20.83724034 T 1 -0.00264500 0.00096600 -0.00033800 -0.00264500 0.00096600 -0.00033800 +Sr 2.93338434 9.04668821 22.37234882 T 1 0.00285700 0.00093000 -0.00033300 0.00285700 0.00093000 -0.00033300 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.47524837 1.60393153 22.03183862 T 1 -0.01049200 0.00700600 -0.00276900 -0.01049200 0.00700600 -0.00276900 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.71019888 5.94008302 21.86054149 T 1 0.00251300 -0.00184100 -0.00362800 0.00251300 -0.00184100 -0.00362800 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.08549577 4.85688648 20.85084697 T 1 -0.00552300 0.00185400 0.00108200 -0.00552300 0.00185400 0.00108200 +Sr 9.02263727 2.55729722 22.41949235 T 1 0.00666200 0.00280800 -0.00252100 0.00666200 0.00280800 -0.00252100 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.93706331 8.04060355 22.53304625 T 1 -0.00539700 0.00254100 0.00263800 -0.00539700 0.00254100 0.00263800 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.32869784 12.46977899 22.32757749 T 1 0.00763200 0.00056300 0.00684500 0.00763200 0.00056300 0.00684500 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.59950946 11.34846935 21.32282350 T 1 -0.00593600 0.00372900 -0.00350700 -0.00593600 0.00372900 -0.00350700 +Sr 9.48709474 9.07226580 22.87280464 T 1 -0.00339100 -0.00169100 0.00176000 -0.00339100 -0.00169100 0.00176000 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 3.15774942 1.96793071 24.87321559 T 2 -0.01938200 0.04800400 -0.00595400 -0.01938200 0.04800400 -0.00595400 +O 3.60439132 1.02676171 24.13498779 T 2 -0.00870000 -0.00082700 0.01277400 -0.00870000 -0.00082700 0.01277400 +O 3.92310352 2.00149907 26.11259387 T 2 -0.02494900 0.00531000 0.00098100 -0.02494900 0.00531000 0.00098100 +H 3.49440285 2.74291308 26.59134468 T 2 -0.01284600 0.00295200 -0.01589800 -0.01284600 0.00295200 -0.01589800 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.75080035 energy=-51.75080035 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.03767672 1.60178940 21.39936168 T 1 0.02064900 0.00408700 -0.01329800 0.02064900 0.00408700 -0.01329800 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.18778989 5.70703291 21.55896684 T 1 -0.00158700 -0.02434700 0.02009300 -0.00158700 -0.02434700 0.02009300 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.47828593 4.85897830 20.40581383 T 1 -0.00376100 -0.00200500 -0.00001900 -0.00376100 -0.00200500 -0.00001900 +Sr 2.77070792 2.14707941 22.36425437 T 1 0.03807600 -0.04242100 0.05015000 0.03807600 -0.04242100 0.05015000 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.38394988 8.10297096 22.02293362 T 1 0.01489600 -0.00149600 0.00349500 0.01489600 -0.00149600 0.00349500 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.68589234 12.43228388 21.82930603 T 1 0.00310100 -0.00966800 -0.00691000 0.00310100 -0.00966800 -0.00691000 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.04176711 11.39509205 20.87957511 T 1 0.00624000 0.00341300 -0.00468100 0.00624000 0.00341300 -0.00468100 +Sr 2.93461205 9.01181236 22.37222737 T 1 -0.00733400 -0.00951700 -0.00196500 -0.00733400 -0.00951700 -0.00196500 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.56265891 1.62046167 22.07379809 T 1 0.02235800 0.01679100 0.00426000 0.02235800 0.01679100 0.00426000 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.70269725 5.94503370 21.85993261 T 1 -0.00202700 -0.00009100 0.00215100 -0.00202700 -0.00009100 0.00215100 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.09567379 4.84423718 20.85100035 T 1 0.00123000 0.00305200 -0.00478400 0.00123000 0.00305200 -0.00478400 +Sr 9.04070467 2.56027752 22.41323403 T 1 0.00819800 0.00362400 0.00385800 0.00819800 0.00362400 0.00385800 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.94730335 8.01738736 22.51221653 T 1 -0.00235400 -0.00436300 -0.00076600 -0.00235400 -0.00436300 -0.00076600 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.33603626 12.49127912 22.31229822 T 1 0.00952700 -0.00460500 0.00225300 0.00952700 -0.00460500 0.00225300 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.60329890 11.36376157 21.32771782 T 1 0.00333200 -0.00368000 -0.00396300 0.00333200 -0.00368000 -0.00396300 +Sr 9.48568202 9.09125873 22.86708493 T 1 -0.00100800 -0.00464800 -0.00332100 -0.00100800 -0.00464800 -0.00332100 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 3.98229268 0.92078925 24.87183574 T 2 -0.04601200 0.04543800 -0.09782200 -0.04601200 0.04543800 -0.09782200 +O 4.27516851 -0.23874699 24.59321236 T 2 -0.07220800 0.00894000 -0.04766700 -0.07220800 0.00894000 -0.04766700 +O 4.50279383 1.25456321 26.24450940 T 2 -0.04081200 0.02944600 -0.00786100 -0.04081200 0.02944600 -0.00786100 +H 4.20431305 2.18036934 26.36282110 T 2 -0.03145400 0.08153600 -0.02723200 -0.03145400 0.08153600 -0.02723200 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.62230161 energy=-51.62230161 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.92115654 1.60561921 21.48895606 T 1 0.01778500 -0.00599100 0.00785700 0.01778500 -0.00599100 0.00785700 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.14615965 5.89544260 21.43096163 T 1 0.00237000 -0.01438600 -0.00549300 0.00237000 -0.01438600 -0.00549300 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.50164052 4.88122734 20.38827696 T 1 0.00039600 0.00716200 -0.00222600 0.00039600 0.00716200 -0.00222600 +Sr 2.47449960 2.47538565 21.96646086 T 1 0.00214100 0.00282900 0.01065100 0.00214100 0.00282900 0.01065100 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.38445528 8.11858042 22.02641773 T 1 -0.00368000 -0.00276300 0.00314300 -0.00368000 -0.00276300 0.00314300 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.64334418 12.46763744 21.83117914 T 1 0.00297500 -0.00173300 -0.00422200 0.00297500 -0.00173300 -0.00422200 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.03254114 11.40357292 20.87351134 T 1 0.00024000 0.00071200 -0.00036400 0.00024000 0.00071200 -0.00036400 +Sr 2.93124060 9.06846033 22.38349749 T 1 -0.00242700 0.00363000 -0.00039200 -0.00242700 0.00363000 -0.00039200 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.43659058 1.60336238 22.01407899 T 1 0.00260300 0.00589100 -0.00903200 0.00260300 0.00589100 -0.00903200 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.69469458 5.95938165 21.85727234 T 1 0.00246500 -0.00777800 0.00160100 0.00246500 -0.00777800 0.00160100 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.07361370 4.86911731 20.86023523 T 1 -0.00399100 0.00109300 0.00227300 -0.00399100 0.00109300 0.00227300 +Sr 8.98931472 2.56802872 22.40817932 T 1 -0.00564800 0.00088900 -0.00231300 -0.00564800 0.00088900 -0.00231300 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.92479270 8.08017153 22.52455386 T 1 -0.00298000 0.00485400 -0.00075700 -0.00298000 0.00485400 -0.00075700 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.26875389 12.49322633 22.32598476 T 1 0.00035900 0.01167600 -0.00211500 0.00035900 0.01167600 -0.00211500 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.58401739 11.38062981 21.33898742 T 1 0.00056800 -0.00088500 0.00082400 0.00056800 -0.00088500 0.00082400 +Sr 9.47754060 9.09395562 22.87462017 T 1 0.00217000 0.00205600 0.00508800 0.00217000 0.00205600 0.00508800 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.21865750 0.46357292 25.35778358 T 2 -0.03582500 0.04112500 0.00360800 -0.03582500 0.04112500 0.00360800 +O 4.73624382 -0.58632672 25.05781498 T 2 0.00311800 -0.02362300 -0.03368500 0.00311800 -0.02362300 -0.03368500 +O 4.94251881 1.07316404 26.54576972 T 2 -0.01460900 -0.00182400 -0.00479900 -0.01460900 -0.00182400 -0.00479900 +H 4.39966883 1.87279360 26.71495857 T 2 -0.00541600 0.00780000 -0.04417300 -0.00541600 0.00780000 -0.04417300 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.59849387 energy=-51.59849387 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.88854314 1.61285439 21.50992216 T 1 -0.00261000 -0.00318200 -0.00372100 -0.00261000 -0.00318200 -0.00372100 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.14010310 5.94979575 21.37630665 T 1 -0.00386600 0.00027700 0.00395000 -0.00386600 0.00027700 0.00395000 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.50947651 4.88416894 20.37693915 T 1 0.00006900 0.00489400 -0.00277000 0.00006900 0.00489400 -0.00277000 +Sr 2.42778916 2.54772059 21.90552228 T 1 -0.00216400 0.00167900 0.00415500 -0.00216400 0.00167900 0.00415500 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.38185726 8.11983892 22.02612925 T 1 -0.00389900 0.00011500 -0.00034800 -0.00389900 0.00011500 -0.00034800 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.65305544 12.48421841 21.84418367 T 1 0.00138600 -0.00437000 -0.00217900 0.00138600 -0.00437000 -0.00217900 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.03056683 11.40309455 20.86342746 T 1 0.00013400 0.00143100 0.00182000 0.00013400 0.00143100 0.00182000 +Sr 2.93071990 9.09013298 22.38405249 T 1 0.00037000 -0.00206700 -0.00077500 0.00037000 -0.00206700 -0.00077500 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.41102713 1.59917669 22.03022696 T 1 -0.00076800 -0.01331200 -0.00385500 -0.00076800 -0.01331200 -0.00385500 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.69040685 5.95580411 21.86152847 T 1 0.00372100 -0.00366400 0.00068200 0.00372100 -0.00366400 0.00068200 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.05677103 4.87687432 20.86662748 T 1 -0.00100100 0.00001700 0.00032500 -0.00100100 0.00001700 0.00032500 +Sr 8.96561163 2.55897616 22.41201141 T 1 0.00031500 0.00391800 0.00281900 0.00031500 0.00391800 0.00281900 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.92320402 8.12069915 22.52051870 T 1 0.00060900 -0.00198800 -0.00349000 0.00060900 -0.00198800 -0.00349000 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.24168028 12.49256498 22.32407924 T 1 0.00065900 0.00153100 0.00215100 0.00065900 0.00153100 0.00215100 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.57882385 11.39549712 21.34506903 T 1 0.00061700 0.00015300 0.00212700 0.00061700 0.00015300 0.00212700 +Sr 9.47182303 9.09649108 22.87625755 T 1 0.00226500 0.00070600 0.00434300 0.00226500 0.00070600 0.00434300 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.56571272 0.00261919 25.83120687 T 2 -0.01275300 0.02224900 0.01332500 -0.01275300 0.02224900 0.01332500 +O 6.43176231 12.36626416 26.27484435 T 2 0.02283200 0.00384700 -0.00517400 0.02283200 0.00384700 -0.00517400 +O 5.23256662 1.02390989 26.74434787 T 2 0.00886700 0.00405800 -0.01647400 0.00886700 0.00405800 -0.01647400 +H 4.44389612 1.46518460 27.12644697 T 2 0.00406300 0.00301700 -0.01436100 0.00406300 0.00301700 -0.01436100 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.58335124 energy=-51.58335124 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.86584464 1.62254478 21.51361907 T 1 0.01875300 -0.00989100 0.01638300 0.01875300 -0.00989100 0.01638300 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.12229058 5.96496129 21.36634417 T 1 0.00317800 0.00398800 0.00358600 0.00317800 0.00398800 0.00358600 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.50659496 4.88756038 20.37345430 T 1 0.00049100 0.00421400 -0.00142800 0.00049100 0.00421400 -0.00142800 +Sr 2.41156235 2.56509804 21.89040810 T 1 -0.00266900 -0.00061000 0.00491700 -0.00266900 -0.00061000 0.00491700 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.37034517 8.12097807 22.02130987 T 1 0.00364900 -0.00787200 0.00540500 0.00364900 -0.00787200 0.00540500 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.63804465 12.49121200 21.84877310 T 1 -0.00276100 0.00378400 0.00535800 -0.00276100 0.00378400 0.00535800 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.02070851 11.40482886 20.85928951 T 1 0.00141900 0.00296000 -0.00128700 0.00141900 0.00296000 -0.00128700 +Sr 2.91924341 9.09430339 22.37836704 T 1 -0.00086900 0.00060900 0.00064700 -0.00086900 0.00060900 0.00064700 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.38405974 1.62066095 22.05274128 T 1 0.00280100 -0.00852500 -0.00479900 0.00280100 -0.00852500 -0.00479900 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.68482123 5.96352454 21.85886832 T 1 -0.00230700 0.00316200 0.00010400 -0.00230700 0.00316200 0.00010400 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.04794910 4.88610267 20.87186406 T 1 -0.00005500 0.00091600 -0.00199800 -0.00005500 0.00091600 -0.00199800 +Sr 8.95140213 2.56314341 22.40370274 T 1 -0.00610000 -0.00103200 -0.00218000 -0.00610000 -0.00103200 -0.00218000 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.89280463 8.13790955 22.55073491 T 1 -0.00323200 0.00192900 -0.00345800 -0.00323200 0.00192900 -0.00345800 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.19698751 12.49720160 22.30887394 T 1 -0.00102900 0.01020400 0.00422100 -0.00102900 0.01020400 0.00422100 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.56626654 11.40650846 21.35365482 T 1 0.00360000 0.00065200 -0.00096700 0.00360000 0.00065200 -0.00096700 +Sr 9.45295653 9.10841736 22.88047243 T 1 -0.00029600 -0.00218900 0.00136400 -0.00029600 -0.00218900 0.00136400 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 5.92625766 12.80834046 27.06917885 T 2 0.01565800 0.00007700 0.00379100 0.01565800 0.00007700 0.00379100 +O 6.80690972 12.06641515 26.71133374 T 2 -0.00072200 0.00855000 0.00490000 -0.00072200 0.00855000 0.00490000 +O 5.42131195 0.72204268 27.13591176 T 2 0.01807000 -0.00154500 0.02169000 0.01807000 -0.00154500 0.02169000 +H 4.61177058 1.24110956 27.33244421 T 2 0.00302400 -0.02101600 -0.00599300 0.00302400 -0.02101600 -0.00599300 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.60195124 energy=-51.60195124 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.85349518 1.62113936 21.52729538 T 1 0.00869100 -0.00512600 0.00653100 0.00869100 -0.00512600 0.00653100 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.11427053 5.96934670 21.36562144 T 1 -0.00358400 0.00054700 0.00325400 -0.00358400 0.00054700 0.00325400 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.50548738 4.88564195 20.37696065 T 1 0.00201700 0.00680000 -0.00564600 0.00201700 0.00680000 -0.00564600 +Sr 2.40375584 2.57083072 21.88453545 T 1 -0.00595500 0.00187600 -0.00014200 -0.00595500 0.00187600 -0.00014200 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.37313300 8.11941608 22.02029601 T 1 -0.00671500 0.00585600 0.00287200 -0.00671500 0.00585600 0.00287200 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.63964174 12.49270215 21.85265682 T 1 -0.00211300 0.00003100 0.00010000 -0.00211300 0.00003100 0.00010000 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.01909780 11.40623448 20.86027470 T 1 0.00248400 0.00043800 -0.00166300 0.00248400 0.00043800 -0.00166300 +Sr 2.91834110 9.09358583 22.38015263 T 1 0.00126200 0.00158500 -0.00160900 0.00126200 0.00158500 -0.00160900 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.37577523 1.60983773 22.06099796 T 1 0.00015900 0.00233600 -0.00290900 0.00015900 0.00233600 -0.00290900 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.68424521 5.96676635 21.85932754 T 1 0.00141900 -0.00472500 0.00063000 0.00141900 -0.00472500 0.00063000 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.04583902 4.88168704 20.87256225 T 1 0.00024400 0.00262700 -0.00287800 0.00024400 0.00262700 -0.00287800 +Sr 8.94479864 2.56035480 22.40539241 T 1 -0.00508800 0.00195800 -0.00093400 -0.00508800 0.00195800 -0.00093400 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.88658412 8.14149436 22.55526250 T 1 -0.00053900 0.00361100 -0.00136200 -0.00053900 0.00361100 -0.00136200 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.19414707 12.49929717 22.30876025 T 1 -0.00718300 -0.00020000 0.00153700 -0.00718300 -0.00020000 0.00153700 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.56670840 11.40651771 21.35403030 T 1 0.00155400 -0.00099500 -0.00162300 0.00155400 -0.00099500 -0.00162300 +Sr 9.44805610 9.11165014 22.90024155 T 1 0.00011400 0.00226100 -0.00087200 0.00011400 0.00226100 -0.00087200 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.36595941 11.87427593 27.33148652 T 2 0.02535600 -0.01187100 0.00333200 0.02535600 -0.01187100 0.00333200 +O 7.38469380 11.37243463 26.92345344 T 2 -0.00447200 0.00642900 0.01480300 -0.00447200 0.00642900 0.01480300 +O 6.64701365 13.26009921 27.87764292 T 2 0.00983700 -0.00638300 0.00072300 0.00983700 -0.00638300 0.00072300 +H 4.71617985 0.47378085 27.18890538 T 2 0.02787800 -0.01325900 -0.00164000 0.02787800 -0.01325900 -0.00164000 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.65447452 energy=-51.65447452 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 5.86525086 1.60343610 21.53119370 T 1 0.00181200 0.00119700 0.00273600 0.00181200 0.00119700 0.00273600 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.12604344 5.96891004 21.36428245 T 1 -0.00327700 0.00316300 -0.00136300 -0.00327700 0.00316300 -0.00136300 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 5.51462356 4.88128997 20.37421707 T 1 0.00107600 0.00321800 -0.00190000 0.00107600 0.00321800 -0.00190000 +Sr 2.41031536 2.57203670 21.88419203 T 1 -0.00332200 -0.00145300 0.00088300 -0.00332200 -0.00145300 0.00088300 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 6.39679925 8.13302014 21.99839579 T 1 0.00342500 -0.00597400 0.00162900 0.00342500 -0.00597400 0.00162900 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.64889097 12.48850141 21.85368258 T 1 -0.00411400 0.00082400 0.00040900 -0.00411400 0.00082400 0.00040900 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 6.02417399 11.40932315 20.85875865 T 1 -0.00008100 0.00219700 -0.00039800 -0.00008100 0.00219700 -0.00039800 +Sr 2.92668803 9.09270730 22.37851672 T 1 -0.00170400 0.00086500 -0.00149000 -0.00170400 0.00086500 -0.00149000 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.40287563 1.59450934 22.02797328 T 1 0.00207100 0.01120500 -0.00574000 0.00207100 0.01120500 -0.00574000 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 8.70796962 5.97562336 21.86663854 T 1 0.00115400 -0.00081300 -0.00111700 0.00115400 -0.00081300 -0.00111700 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.05369286 4.87999711 20.86850046 T 1 -0.00010900 0.00022200 -0.00138400 -0.00010900 0.00022200 -0.00138400 +Sr 8.95899455 2.56382737 22.40060252 T 1 -0.00228600 0.00137800 -0.00203400 -0.00228600 0.00137800 -0.00203400 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 12.88854223 8.14107188 22.55511391 T 1 -0.00404200 -0.00242000 0.00474600 -0.00404200 -0.00242000 0.00474600 +Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.21550229 12.49581416 22.32356060 T 1 0.00027100 0.00717200 -0.00609600 0.00027100 0.00717200 -0.00609600 +Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 12.56674255 11.39961085 21.35113476 T 1 0.00024300 -0.00106000 -0.00188200 0.00024300 -0.00106000 -0.00188200 +Sr 9.44330723 9.12503290 22.96427858 T 1 -0.00008500 0.00396100 0.00232600 -0.00008500 0.00396100 0.00232600 +Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.97763852 11.11784183 27.02006965 T 2 -0.02077300 -0.02290700 -0.03865700 -0.02077300 -0.02290700 -0.03865700 +O 8.00709547 10.72566364 26.51598573 T 2 0.05904600 -0.01921100 -0.01472300 0.05904600 -0.01921100 -0.01472300 +O 7.23574043 12.36409562 27.83500113 T 2 0.00107000 -0.03102500 -0.02216500 0.00107000 -0.03102500 -0.02216500 +H 6.32430825 12.55255897 28.14756479 T 2 0.04035700 0.00902200 0.02600100 0.04035700 0.00902200 0.02600100 +52 +Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-51.5628109 energy=-51.5628109 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-51.57114944 pbc="T T T" +Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.14107500 -0.05870800 -0.05333000 0.00000000 +Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 -0.00382300 -0.11783100 -0.17481100 0.00000000 +Hg 5.86816658 1.56693468 21.54601995 T 1 0.00003700 0.02280700 -0.00928300 0.00003700 0.02280700 -0.00928300 0.00000000 +Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.13878700 0.02775500 0.06425300 0.00000000 +Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 -0.12012700 0.02773000 0.08985400 0.00000000 +Hg 2.17473650 5.94777317 21.37101502 T 1 -0.00968600 0.00383000 0.00675800 -0.00968600 0.00383000 0.00675800 0.00000000 +Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 -0.12690400 -0.04725300 -0.15727700 0.00000000 +Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 -0.17944900 -0.00361900 0.07560600 0.00000000 +Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.15218300 0.23199200 0.08170800 0.00000000 +Sr 5.53245567 4.86230717 20.37884406 T 1 -0.00738100 0.00657700 -0.00589200 -0.00738100 0.00657700 -0.00589200 0.00000000 +Sr 2.42373487 2.55118645 21.90344868 T 1 -0.00533700 -0.00458400 -0.01715500 -0.00533700 -0.00458400 -0.01715500 0.00000000 +Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.03224800 -0.06870200 0.07952500 0.00000000 +Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.13816200 -0.06280900 -0.05279000 0.00000000 +Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.00601700 -0.11779300 -0.17835700 0.00000000 +Hg 6.42576897 8.12627937 21.99608389 T 1 -0.02869500 -0.00395700 0.00046900 -0.02869500 -0.00395700 0.00046900 0.00000000 +Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.13893200 0.02837400 0.05806800 0.00000000 +Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12222400 0.02735000 0.08939000 0.00000000 +Hg 2.67664705 12.46618870 21.86324336 T 1 0.00004900 0.00449500 -0.00050500 0.00004900 0.00449500 -0.00050500 0.00000000 +Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12605600 -0.04785800 -0.15761100 0.00000000 +Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.17694300 -0.00555700 0.07687600 0.00000000 +Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.15218000 0.22989400 0.08095700 0.00000000 +Sr 6.04538502 11.40357151 20.86588307 T 1 -0.01501100 -0.00537400 -0.00431900 -0.01501100 -0.00537400 -0.00431900 0.00000000 +Sr 2.95735363 9.07501392 22.40359864 T 1 -0.00168700 -0.00243700 -0.02115300 -0.00168700 -0.00243700 -0.02115300 0.00000000 +Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.02872300 -0.07091600 0.08193500 0.00000000 +Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.13673400 -0.06488300 -0.05612700 0.00000000 +Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.00401700 -0.11712000 -0.17672600 0.00000000 +Hg 12.41304731 1.55492919 22.02453082 T 1 0.00001900 0.02292100 0.01656300 0.00001900 0.02292100 0.01656300 0.00000000 +Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.13665800 0.03116300 0.06113100 0.00000000 +Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12228700 0.02756700 0.09281800 0.00000000 +Hg 8.74464924 5.97895261 21.84786299 T 1 -0.00524100 -0.01634300 0.00165300 -0.00524100 -0.01634300 0.00165300 0.00000000 +Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12658500 -0.04635700 -0.15846500 0.00000000 +Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.18387600 0.00163200 0.07939900 0.00000000 +Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.15108200 0.23128400 0.08275300 0.00000000 +Sr 12.08852460 4.85455208 20.85118957 T 1 -0.01846800 0.00175200 -0.00033100 -0.01846800 0.00175200 -0.00033100 0.00000000 +Sr 8.97108677 2.56968504 22.39162281 T 1 -0.00251100 0.00082900 -0.01309000 -0.00251100 0.00082900 -0.01309000 0.00000000 +Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.02579200 -0.06649000 0.08151300 0.00000000 +Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.13312700 -0.05591400 -0.02905500 0.00000000 +Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 -0.00573900 -0.11726000 -0.17770000 0.00000000 +Hg 12.94553384 8.10370059 22.50826164 T 1 0.00291900 0.01265200 -0.00481900 0.00291900 0.01265200 -0.00481900 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-2.791628360748291 8.195000648498535 2.7600550651550293 -0.0 4.451226747490076e-15 36.347023010253906" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-484.03029752 energy=-484.03029752 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-484.02431412 pbc="T T T" +Ti -2.73716831 8.16398430 16.80375671 F 0 0.00000000 0.00000000 0.00000000 0.07528600 -0.15565200 0.81696200 0.00000000 +Ti -1.34135413 4.06648397 19.96710777 F 0 0.00000000 0.00000000 0.00000000 -0.18529500 0.07026400 -0.31101500 0.00000000 +Ti -0.03976652 6.90381590 22.78006072 T 1 0.01270500 0.00604900 0.01801300 0.01270500 0.00604900 0.01801300 0.00000000 +Ti 1.29974794 2.88133454 16.86591339 F 0 0.00000000 0.00000000 0.00000000 -0.20322200 0.03204700 -0.27111800 0.00000000 +Ti 4.12550020 1.15413249 14.18319416 F 0 0.00000000 0.00000000 0.00000000 -0.42845500 0.21514100 -0.29778900 0.00000000 +Ti 2.70212799 5.35465582 20.19488157 T 1 0.00287200 -0.01758400 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0.03411800 0.00801300 0.01009500 0.03411800 0.00801300 0.00000000 +O 5.16503439 2.40748187 21.66203481 T 2 0.02800300 -0.00559200 0.01966600 0.02800300 -0.00559200 0.01966600 0.00000000 +81 +Lattice="13.424284934997559 -7.254079628140882e-16 -5.923405647277832 -2.791628360748291 8.195000648498535 2.7600550651550293 -0.0 4.451226747490076e-15 36.347023010253906" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-483.99628391 energy=-483.99628391 pbc="T T T" +Ti -2.73716831 8.16398430 16.80375671 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.34135413 4.06648397 19.96710777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -0.02505368 6.91690559 22.77134239 T 1 -0.00454700 -0.00003700 -0.00113800 -0.00454700 -0.00003700 -0.00113800 +Ti 1.29974794 2.88133454 16.86591339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.12550020 1.15413249 14.18319416 F 0 0.00000000 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-0.09016200 -0.03422900 0.01007100 -0.09016200 +H 4.65082371 2.42589857 22.69250022 T 2 -0.02875700 0.01266900 -0.07540800 -0.02875700 0.01266900 -0.07540800 +H 2.68839365 8.04190558 26.65779105 T 2 -0.03974200 -0.01367300 -0.03806900 -0.03974200 -0.01367300 -0.03806900 +H 5.42091572 1.36614178 24.84760183 T 2 -0.03951000 0.03202100 -0.03204600 -0.03951000 0.03202100 -0.03204600 +H 4.14893110 8.65761395 27.48053017 T 2 -0.00241800 0.00182200 -0.05530800 -0.00241800 0.00182200 -0.05530800 +O 5.32011771 2.02391035 22.10004418 T 2 -0.01589800 -0.01589500 -0.03120200 -0.01589800 -0.01589500 -0.03120200 +81 +Lattice="13.424284934997559 -7.254079628140882e-16 -5.923405647277832 -2.791628360748291 8.195000648498535 2.7600550651550293 -0.0 4.451226747490076e-15 36.347023010253906" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-483.62533992 energy=-483.62533992 pbc="T T T" +Ti -2.73716831 8.16398430 16.80375671 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.63800526 7.47894907 12.17835331 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.59542751 0.78462249 12.61270809 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 7.16277368 4.87040401 18.40762852 T 1 -0.00019800 -0.00390700 0.00146000 -0.00019800 -0.00390700 0.00146000 +Ni 11.27224445 5.93024397 15.53438091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 12.66805840 1.83274364 9.61097622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 7.41989994 4.75151920 15.70740414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.73821174 0.61613078 18.46638196 T 1 0.00012400 0.00707500 -0.00068800 0.00012400 0.00707500 -0.00068800 +Ni 8.69268255 7.49681943 18.34334214 T 1 -0.00649600 0.00133700 0.00350500 -0.00649600 0.00133700 0.00350500 +Ni 10.25410557 3.25084472 12.51299381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.76386578 1.44331201 23.51850929 T 2 -0.02759700 0.01112500 -0.03779400 -0.02759700 0.01112500 -0.03779400 +C 6.26302616 0.58827696 24.68186818 T 2 -0.01137100 0.02282700 -0.01797700 -0.01137100 0.02282700 -0.01797700 +H 7.34618058 0.82961481 22.81144152 T 2 0.00171900 0.03658600 -0.03699100 0.00171900 0.03658600 -0.03699100 +H 7.42437323 2.25137952 23.89465282 T 2 -0.02427900 0.00392100 -0.05614800 -0.02427900 0.00392100 -0.05614800 +H 5.09153311 2.50307529 23.31560303 T 2 -0.02796800 0.00482300 -0.03552100 -0.02796800 0.00482300 -0.03552100 +H 2.83775932 7.95208582 27.09242566 T 2 -0.01423800 0.00257400 -0.02898200 -0.01423800 0.00257400 -0.02898200 +H 5.68603602 1.18590487 25.40947663 T 2 -0.03433600 0.03046200 -0.01506500 -0.03433600 0.03046200 -0.01506500 +H 4.33217592 8.35629219 27.98722036 T 2 0.00865900 -0.00509900 -0.02668500 0.00865900 -0.00509900 -0.02668500 +O 5.69160498 2.02102911 22.71485499 T 2 -0.01536000 0.00500700 -0.04519900 -0.01536000 0.00500700 -0.04519900 +81 +Lattice="13.424284934997559 -7.254079628140882e-16 -5.923405647277832 -2.791628360748291 8.195000648498535 2.7600550651550293 -0.0 4.451226747490076e-15 36.347023010253906" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-483.37665023 energy=-483.37665023 pbc="T T T" +Ti -2.73716831 8.16398430 16.80375671 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.34135413 4.06648397 19.96710777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -0.04382227 6.89439910 22.79095605 T 1 -0.00475200 0.00167600 -0.00293100 -0.00475200 0.00167600 -0.00293100 +Ti 1.29974794 2.88133454 16.86591339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.12550020 1.15413249 14.18319416 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.71200293 5.34381532 20.19685489 T 1 -0.00033600 -0.00120600 0.00074400 -0.00033600 -0.00120600 0.00074400 +Ti 0.12111675 0.03101662 20.03724289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.27469742 4.12851715 16.87389183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.96669581 1.29815225 19.92928123 T 1 0.00238500 -0.00414800 0.00527300 0.00238500 -0.00414800 0.00527300 +Ti 2.59739661 5.43068981 16.85205841 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -0.08353803 6.89363670 19.92996979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.31227612 2.79613638 14.00656319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.90831733 8.10195065 16.93527031 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.43096791 4.14255029 20.01175517 T 1 0.00492400 -0.00284700 0.00398200 0.00492400 -0.00284700 0.00398200 +Ti 0.03622331 6.79977798 16.95710564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 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0.00000000 0.00000000 +Ni 7.41989994 4.75151920 15.70740414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.73450985 0.62367575 18.47187280 T 1 -0.00374200 0.00609800 0.00287000 -0.00374200 0.00609800 0.00287000 +Ni 8.69082827 7.49842789 18.34407811 T 1 -0.00118700 -0.00050100 0.00394600 -0.00118700 -0.00050100 0.00394600 +Ni 10.25410557 3.25084472 12.51299381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 7.01294592 1.29922424 24.14129571 T 2 -0.01043700 0.01236700 -0.02383500 -0.01043700 0.01236700 -0.02383500 +C 6.50549591 0.39741504 25.26571919 T 2 -0.00173500 0.00575400 0.00578200 -0.00173500 0.00575400 0.00578200 +H 7.54860453 0.70376686 23.38256700 T 2 0.01397300 0.00962000 -0.01538700 0.01397300 0.00962000 -0.01538700 +H 7.72473523 2.05133277 24.54078873 T 2 0.00050200 -0.00093100 -0.01325500 0.00050200 -0.00093100 -0.01325500 +H 5.45128668 2.51166537 24.03645443 T 2 -0.01417100 -0.00355400 -0.01519600 -0.01417100 -0.00355400 -0.01519600 +H 3.02872422 7.82006161 27.63929278 T 2 -0.00887900 0.00117000 -0.01472100 -0.00887900 0.00117000 -0.01472100 +H 5.97339903 0.97723544 26.04072710 T 2 -0.02217100 0.02170500 -0.00166400 -0.02217100 0.02170500 -0.00166400 +H 4.56331202 8.08852473 28.52003389 T 2 0.01388400 -0.01425700 -0.00359900 0.01388400 -0.01425700 -0.00359900 +O 5.95178027 1.95793836 23.40856705 T 2 -0.01809800 0.01101900 -0.03779600 -0.01809800 0.01101900 -0.03779600 +81 +Lattice="13.424284934997559 -7.254079628140882e-16 -5.923405647277832 -2.791628360748291 8.195000648498535 2.7600550651550293 -0.0 4.451226747490076e-15 36.347023010253906" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-483.2759518 energy=-483.2759518 pbc="T T T" +Ti -2.73716831 8.16398430 16.80375671 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.34135413 4.06648397 19.96710777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 -0.02495200 0.01336300 -0.11126500 0.00000000 +C 7.35379792 1.12515128 24.98500036 T 2 -0.00207300 0.02191500 -0.02411700 -0.00207300 0.02191500 -0.02411700 0.00000000 +C 6.85866271 0.17968110 26.07758512 T 2 -0.00412100 -0.00936500 0.01013200 -0.00412100 -0.00936500 0.01013200 0.00000000 +H 7.83571514 0.55751111 24.17086680 T 2 0.00390100 -0.01166700 -0.01726000 0.00390100 -0.01166700 -0.01726000 0.00000000 +H 8.11243921 1.82485101 25.39324932 T 2 0.01522200 0.01243900 0.00674100 0.01522200 0.01243900 0.00674100 0.00000000 +H 5.83388881 2.38828406 25.01896559 T 2 -0.01058400 0.02002600 0.01740400 -0.01058400 0.02002600 0.01740400 0.00000000 +H 3.30549898 7.68314694 28.44264347 T 2 -0.01946000 -0.02237900 -0.01621700 -0.01946000 -0.02237900 -0.01621700 0.00000000 +H 6.41538033 0.73696286 26.92181872 T 2 -0.01706400 0.01622100 0.01468700 -0.01706400 0.01622100 0.01468700 0.00000000 +H 4.90437880 7.77681866 29.23845796 T 2 0.02249700 -0.00378400 0.01300000 0.02249700 -0.00378400 0.01300000 0.00000000 +O 6.29009959 1.85914144 24.33993760 T 2 -0.00475100 -0.00878100 -0.04388200 -0.00475100 -0.00878100 -0.04388200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz new file mode 100644 index 000000000..3d3b142a0 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz @@ -0,0 +1,680 @@ +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-324.95789954 energy=-324.95789954 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-324.94823125 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00267700 -0.44535400 -0.74296600 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.04746300 -0.24654300 0.02615700 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00252200 0.49396400 -0.59227000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00215900 1.14190200 -0.23464000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00928100 -0.03956600 0.13079300 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00131600 -0.07930700 0.59536900 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00528300 -1.62716400 1.30403900 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.02938400 0.37252100 0.13952000 0.00000000 +Al 2.13600907 4.56965423 18.40109701 T 1 -0.01366200 -0.01640100 -0.00864800 -0.01366200 -0.01640100 -0.00864800 0.00000000 +Al 4.10080590 4.61245991 20.38068821 T 1 -0.00357100 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0.00000000 +Al 4.25343023 7.49452598 20.59519230 T 1 -0.02146600 0.00023100 -0.01308700 -0.02146600 0.00023100 -0.01308700 0.00000000 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00328700 0.06416500 0.00658000 0.00000000 +Ni 10.66924855 6.08222618 20.38887918 T 1 -0.00424500 0.00768000 0.00358900 -0.00424500 0.00768000 0.00358900 0.00000000 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.18370000 0.07897100 -0.19047200 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.01949800 0.09860500 -0.06080100 0.00000000 +Pt 6.39936202 9.02091763 20.54147720 T 1 0.00208500 -0.01416700 -0.00377300 0.00208500 -0.01416700 -0.00377300 0.00000000 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00221800 -0.42237400 -0.75755000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.04873800 -0.24385300 0.02398500 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00263500 0.50441700 -0.57035900 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00695300 1.14259100 -0.23455900 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00133600 -0.04157600 0.13103600 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00127800 -0.05737000 0.58464600 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00509900 -1.61710800 1.30165700 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.01658000 0.36896400 0.13775200 0.00000000 +Al 6.39717746 4.55279119 18.52098982 T 1 0.00748600 -0.00687300 -0.00310300 0.00748600 -0.00687300 -0.00310300 0.00000000 +Al 8.70581920 4.61687723 20.38079558 T 1 -0.00236000 -0.02268100 -0.00199000 -0.00236000 -0.02268100 -0.00199000 0.00000000 +Al 6.39844843 1.44608003 18.50580511 T 1 -0.00206200 0.00158800 -0.00703900 -0.00206200 0.00158800 -0.00703900 0.00000000 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00719700 0.22088600 -0.35855100 0.00000000 +Ni 4.26110207 0.06898293 18.27298986 T 1 0.00801300 -0.00550000 0.00322000 0.00801300 -0.00550000 0.00322000 0.00000000 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00129000 0.09731200 -0.37932700 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00414200 0.04677000 0.06253600 0.00000000 +Pt 8.52044493 2.98697926 18.42424093 T 1 0.00635000 0.01084700 0.00426300 0.00635000 0.01084700 0.00426300 0.00000000 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00481800 -0.42471300 -0.77848300 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00265800 -0.24701800 0.05401100 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.01466400 0.50707400 -0.55086900 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00299900 1.14214900 -0.22196300 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00317600 -0.04177400 0.23741700 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00208900 -0.06724500 0.56821800 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.01418400 -1.59470800 1.30653700 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00694400 0.35926600 0.10364400 0.00000000 +Al 8.52716309 10.55853345 20.63668591 T 1 -0.00370900 0.00115800 0.00894700 -0.00370900 0.00115800 0.00894700 0.00000000 +Al 10.66143357 10.68382882 22.57181777 T 1 0.00664500 -0.00056900 0.01729800 0.00664500 -0.00056900 0.01729800 0.00000000 +Al 8.55082892 7.49359915 20.59161639 T 1 -0.00094100 0.00574200 -0.01024400 -0.00094100 0.00574200 -0.01024400 0.00000000 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00286100 0.34835300 -0.44190800 0.00000000 +Ni 6.39813902 6.01592314 20.61240499 T 1 0.01083100 0.00672100 0.00614300 0.01083100 0.00672100 0.00614300 0.00000000 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.18542300 0.07275900 -0.19757000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.02212000 0.09699600 -0.06338200 0.00000000 +Pt 10.66458918 9.03936769 20.55636590 T 1 0.00632700 -0.00178500 -0.00207400 0.00632700 -0.00178500 -0.00207400 0.00000000 +N 6.44443185 5.26338117 23.51403740 T 2 -0.01348500 -0.00651500 0.03718600 -0.01348500 -0.00651500 0.03718600 0.00000000 +N 6.42080101 5.51666347 22.40108796 T 2 0.00235500 0.00888700 -0.04820500 0.00235500 0.00888700 -0.04820500 0.00000000 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.8077217 energy=-324.8077217 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13145855 4.55505255 18.44378995 T 1 0.00248200 0.00260700 -0.01042900 0.00248200 0.00260700 -0.01042900 +Al 4.15595039 4.63455660 20.40791663 T 1 -0.02326900 -0.00246200 0.00006500 -0.02326900 -0.00246200 0.00006500 +Al 2.13093129 1.45982287 18.49684346 T 1 0.00097800 -0.00171700 -0.00147700 0.00097800 -0.00171700 -0.00147700 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53030369 0.07146778 18.27418419 T 1 0.00321900 0.00929700 -0.00531800 0.00321900 0.00929700 -0.00531800 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.27583687 2.99922572 18.42391864 T 1 0.00825600 0.00977700 0.00091200 0.00825600 0.00977700 0.00091200 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26901060 10.55891606 20.63788908 T 1 -0.00179800 -0.00471100 0.00282600 -0.00179800 -0.00471100 0.00282600 +Al 6.39770797 10.67996989 22.57029173 T 1 0.00007800 -0.00174400 -0.00035300 0.00007800 -0.00174400 -0.00035300 +Al 4.24830940 7.49144187 20.60604412 T 1 0.00367300 0.01044900 -0.00481200 0.00367300 0.01044900 -0.00481200 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66238404 6.08153288 20.39346260 T 1 0.00096500 -0.00746700 0.00284300 0.00096500 -0.00746700 0.00284300 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39608220 9.01670837 20.55084874 T 1 0.00034300 0.00231900 -0.01061300 0.00034300 0.00231900 -0.01061300 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39701399 4.55778423 18.56883410 T 1 -0.00179400 0.02277200 0.03852400 -0.00179400 0.02277200 0.03852400 +Al 8.63785958 4.63494371 20.40856909 T 1 0.02425400 -0.00295100 -0.00139000 0.02425400 -0.00295100 -0.00139000 +Al 6.39653937 1.45172008 18.50242186 T 1 0.00287800 0.00661000 0.00137900 0.00287800 0.00661000 0.00137900 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26285715 0.07170412 18.27430839 T 1 -0.00288700 0.00638400 -0.00522200 -0.00288700 0.00638400 -0.00522200 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.51692919 2.99980063 18.42458855 T 1 -0.01205700 0.00641500 0.00106000 -0.01205700 0.00641500 0.00106000 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52499548 10.55839168 20.63804206 T 1 0.00195300 -0.00338100 0.00234000 0.00195300 -0.00338100 0.00234000 +Al 10.66290919 10.68720731 22.57435529 T 1 -0.00076600 -0.00655900 -0.00196000 -0.00076600 -0.00655900 -0.00196000 +Al 8.54555338 7.49120246 20.60574823 T 1 -0.00556200 0.01066200 -0.00377100 -0.00556200 0.01066200 -0.00377100 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39600680 6.03788803 20.69186259 T 1 0.00116400 -0.08172100 0.34039100 0.00116400 -0.08172100 0.34039100 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66191115 9.03647090 20.55649731 T 1 0.00167800 0.00946300 0.00244200 0.00167800 0.00946300 0.00244200 +N 6.40129599 5.44602954 23.87363345 T 2 -0.00305800 0.08088900 -0.34378800 -0.00305800 0.08088900 -0.34378800 +N 6.39803857 5.65494513 22.75535125 T 2 -0.00046900 0.02942800 -0.35485000 -0.00046900 0.02942800 -0.35485000 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.70184324 energy=-324.70184324 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13173390 4.55391163 18.44974564 T 1 -0.00060500 -0.00558500 -0.00686000 -0.00060500 -0.00558500 -0.00686000 +Al 4.16945122 4.63780065 20.40822813 T 1 0.00441200 -0.00192900 0.00192600 0.00441200 -0.00192900 0.00192600 +Al 2.13074657 1.45821629 18.49936679 T 1 0.00090600 -0.00002500 -0.00079500 0.00090600 -0.00002500 -0.00079500 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53074398 0.07031268 18.27487207 T 1 0.00016400 0.00389900 -0.00616300 0.00016400 0.00389900 -0.00616300 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.27113622 2.99513829 18.42125294 T 1 0.00042500 0.00015100 -0.00292900 0.00042500 0.00015100 -0.00292900 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26856043 10.55845963 20.63810201 T 1 0.00290100 0.00012600 -0.00064400 0.00290100 0.00012600 -0.00064400 +Al 6.39734219 10.67977961 22.57045673 T 1 0.00064200 -0.00112900 -0.00176500 0.00064200 -0.00112900 -0.00176500 +Al 4.24669374 7.48791215 20.60725538 T 1 0.00617000 0.00322000 0.00161500 0.00617000 0.00322000 0.00161500 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66233396 6.08074715 20.39953374 T 1 0.00183100 0.00162400 -0.01168500 0.00183100 0.00162400 -0.01168500 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39601108 9.01454882 20.55544488 T 1 -0.00062500 0.00220400 -0.00457700 -0.00062500 0.00220400 -0.00457700 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39706814 4.54185702 18.54489571 T 1 -0.00141200 -0.00124700 0.00472600 -0.00141200 -0.00124700 0.00472600 +Al 8.62503824 4.63810658 20.40902008 T 1 -0.00705000 -0.00125100 -0.00071300 -0.00705000 -0.00125100 -0.00071300 +Al 6.39684380 1.45190226 18.50325660 T 1 -0.00024600 0.00282100 -0.00079900 -0.00024600 0.00282100 -0.00079900 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26253760 0.07021131 18.27435494 T 1 -0.00064900 0.00233200 -0.00514600 -0.00064900 0.00233200 -0.00514600 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52085145 2.99567795 18.42178058 T 1 0.00052000 0.00112100 -0.00253700 0.00052000 0.00112100 -0.00253700 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52543780 10.55790349 20.63774451 T 1 -0.00187600 0.00151200 0.00022500 -0.00187600 0.00151200 0.00022500 +Al 10.66289845 10.68614701 22.57401712 T 1 -0.00042600 -0.00163900 0.00099000 -0.00042600 -0.00163900 0.00099000 +Al 8.54699596 7.48830762 20.60710760 T 1 -0.00566200 0.00268700 0.00227700 -0.00566200 0.00268700 0.00227700 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39623363 6.07996190 20.50441046 T 1 -0.00010600 -0.00104200 0.00190100 -0.00010600 -0.00104200 0.00190100 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66229558 9.03571161 20.55575401 T 1 -0.00064400 0.00192500 0.00083900 -0.00064400 0.00192500 0.00083900 +N 6.40214213 5.40292942 24.05857377 T 2 -0.00067000 0.00745900 -0.02644800 -0.00067000 0.00745900 -0.02644800 +N 6.39720967 5.64323177 22.95470344 T 2 -0.00063100 -0.00136500 0.01954900 -0.00063100 -0.00136500 0.01954900 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.76036234 energy=-324.76036234 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13145223 4.54771980 18.46651105 T 1 -0.00130100 -0.00614500 0.01271000 -0.00130100 -0.00614500 0.01271000 +Al 4.20702343 4.64936453 20.41626003 T 1 0.01907100 0.00212100 -0.00080400 0.01907100 0.00212100 -0.00080400 +Al 2.13083834 1.45585629 18.50278147 T 1 0.00100500 -0.00157900 -0.00373800 0.00100500 -0.00157900 -0.00373800 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53121906 0.06760266 18.27088559 T 1 -0.00396300 0.00080800 0.00509100 -0.00396300 0.00080800 0.00509100 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26628531 2.99308045 18.42160496 T 1 -0.00207400 -0.00093400 -0.00203400 -0.00207400 -0.00093400 -0.00203400 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26670101 10.55459820 20.63755265 T 1 0.00010500 0.00659100 -0.00033300 0.00010500 0.00659100 -0.00033300 +Al 6.39765175 10.67893148 22.56945908 T 1 0.00037000 0.00001500 -0.00318800 0.00037000 0.00001500 -0.00318800 +Al 4.25339660 7.48084481 20.61118735 T 1 0.00071400 -0.00243900 0.00641400 0.00071400 -0.00243900 0.00641400 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66229461 6.08127968 20.39796900 T 1 0.00009800 -0.00286600 0.00687900 0.00009800 -0.00286600 0.00687900 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39566580 9.01560984 20.55432213 T 1 0.00051300 -0.00224300 -0.00111700 0.00051300 -0.00224300 -0.00111700 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39681000 4.53165011 18.52242466 T 1 -0.00126000 -0.00033500 -0.00990300 -0.00126000 -0.00033500 -0.00990300 +Al 8.58631393 4.64854103 20.41642887 T 1 -0.01768800 0.00662200 -0.00085000 -0.01768800 0.00662200 -0.00085000 +Al 6.39676597 1.45229868 18.50406847 T 1 0.00037100 -0.00339500 -0.00648100 0.00037100 -0.00339500 -0.00648100 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26281165 0.06787049 18.27102810 T 1 0.00240500 -0.00112100 0.00524400 0.00240500 -0.00112100 0.00524400 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52527113 2.99351395 18.42163817 T 1 0.00382400 -0.00126200 -0.00211700 0.00382400 -0.00126200 -0.00211700 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52697121 10.55458010 20.63752747 T 1 0.00100000 0.00637200 0.00013500 0.00100000 0.00637200 0.00013500 +Al 10.66320949 10.68299058 22.57299205 T 1 -0.00003000 0.00560400 -0.00490600 -0.00003000 0.00560400 -0.00490600 +Al 8.54005745 7.48064539 20.61159752 T 1 -0.00329900 -0.00405200 0.00633600 -0.00329900 -0.00405200 0.00633600 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39651206 6.08689405 20.41965716 T 1 0.00019600 -0.00590800 -0.04166800 0.00019600 -0.00590800 -0.04166800 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66178417 9.02893133 20.55563578 T 1 0.00095500 -0.00386900 -0.00079400 0.00095500 -0.00386900 -0.00079400 +N 6.41233927 5.26516910 24.29451129 T 2 0.00456800 -0.06649600 0.12967500 0.00456800 -0.06649600 0.12967500 +N 6.39303224 5.68129144 23.24779514 T 2 -0.00305800 0.02402700 0.15026200 -0.00305800 0.02402700 0.15026200 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.84839507 energy=-324.84839507 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13071368 4.54126659 18.48300553 T 1 0.00171500 -0.00634100 0.00938600 0.00171500 -0.00634100 0.00938600 +Al 4.23657326 4.65514177 20.42353369 T 1 0.01235200 0.00384100 0.00242000 0.01235200 0.00384100 0.00242000 +Al 2.13048439 1.45437443 18.50224379 T 1 0.00257900 -0.00263100 0.00173100 0.00257900 -0.00263100 0.00173100 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53084831 0.06651113 18.27019951 T 1 -0.00366500 -0.00080000 0.00061300 -0.00366500 -0.00080000 0.00061300 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26351110 2.99338928 18.42215421 T 1 0.00088600 0.00129800 0.00167700 0.00088600 0.00129800 0.00167700 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26508413 10.55384227 20.63629981 T 1 0.00120900 -0.00179500 -0.00014300 0.00120900 -0.00179500 -0.00014300 +Al 6.39719624 10.67820399 22.56884161 T 1 0.00061700 -0.00172600 -0.00232300 0.00061700 -0.00172600 -0.00232300 +Al 4.25903720 7.47496339 20.62076782 T 1 0.00431500 0.00293700 0.00083200 0.00431500 0.00293700 0.00083200 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66248455 6.08158304 20.39829079 T 1 0.00000500 -0.00090200 0.00632500 0.00000500 -0.00090200 0.00632500 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39553475 9.01585521 20.55365378 T 1 0.00145100 0.00369400 -0.00300500 0.00145100 0.00369400 -0.00300500 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39669619 4.52988132 18.50862903 T 1 -0.00213300 0.00144300 -0.00896400 -0.00213300 0.00144300 -0.00896400 +Al 8.55688669 4.65533091 20.42351381 T 1 -0.01139900 0.00113700 0.00342200 -0.01139900 0.00113700 0.00342200 +Al 6.39660497 1.45252835 18.50339693 T 1 -0.00025500 -0.00099300 -0.00256800 -0.00025500 -0.00099300 -0.00256800 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26291445 0.06665515 18.27063434 T 1 0.00244900 -0.00093500 -0.00129300 0.00244900 -0.00093500 -0.00129300 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52755719 2.99346369 18.42189689 T 1 0.00199500 0.00046100 0.00300400 0.00199500 0.00046100 0.00300400 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52865338 10.55390572 20.63656022 T 1 -0.00190700 -0.00175100 0.00107100 -0.00190700 -0.00175100 0.00107100 +Al 10.66362700 10.68188711 22.57090627 T 1 -0.00073500 0.00010000 0.00007500 -0.00073500 0.00010000 0.00007500 +Al 8.53419988 7.47472818 20.62098332 T 1 -0.00560100 0.00262200 0.00205200 -0.00560100 0.00262200 0.00205200 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39690682 6.08271629 20.39599090 T 1 -0.00147500 -0.00772100 -0.01016300 -0.00147500 -0.00772100 -0.01016300 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66118883 9.02207101 20.55635836 T 1 0.00192000 -0.00346700 0.00085900 0.00192000 -0.00346700 0.00085900 +N 6.42986314 5.09927308 24.48977356 T 2 0.00415000 -0.05556300 0.07022100 0.00415000 -0.05556300 0.07022100 +N 6.38526360 5.74920540 23.57119220 T 2 -0.00247600 0.01949600 0.16974900 -0.00247600 0.01949600 0.16974900 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.91142598 energy=-324.91142598 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13126615 4.53799949 18.49502613 T 1 -0.00125500 -0.00449400 0.00278600 -0.00125500 -0.00449400 0.00278600 +Al 4.25294483 4.65977472 20.43013413 T 1 0.00646200 -0.00031700 -0.00207400 0.00646200 -0.00031700 -0.00207400 +Al 2.13110697 1.45272330 18.50276793 T 1 0.00072700 0.00215400 0.00038400 0.00072700 0.00215400 0.00038400 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53027069 0.06541696 18.26805301 T 1 -0.00374900 0.00015800 0.00658500 -0.00374900 0.00015800 0.00658500 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26256000 2.99477571 18.42387531 T 1 0.00229400 0.00144200 -0.00027200 0.00229400 0.00144200 -0.00027200 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26452311 10.55199365 20.63530837 T 1 -0.00292700 0.00443500 0.00180100 -0.00292700 0.00443500 0.00180100 +Al 6.39727755 10.67794135 22.56814730 T 1 0.00043000 -0.00017900 -0.00022600 0.00043000 -0.00017900 -0.00022600 +Al 4.26383788 7.47233337 20.62732170 T 1 -0.00455300 0.00547200 0.00303200 -0.00455300 0.00547200 0.00303200 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66271000 6.08427236 20.40173086 T 1 -0.00083300 -0.00114000 -0.00343700 -0.00083300 -0.00114000 -0.00343700 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39561949 9.01641856 20.55389120 T 1 0.00062300 -0.00055700 -0.00251500 0.00062300 -0.00055700 -0.00251500 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39716588 4.53071164 18.50146679 T 1 -0.00091900 0.00679200 0.00414200 -0.00091900 0.00679200 0.00414200 +Al 8.54193991 4.65969662 20.43032404 T 1 -0.00427100 -0.00149800 -0.00357300 -0.00427100 -0.00149800 -0.00357300 +Al 6.39675467 1.45373566 18.50363274 T 1 -0.00006200 -0.00533100 -0.00370000 -0.00006200 -0.00533100 -0.00370000 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26354285 0.06533660 18.26860902 T 1 0.00406200 0.00124500 0.00394200 0.00406200 0.00124500 0.00394200 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52951612 2.99436886 18.42403358 T 1 -0.00111800 0.00237200 -0.00031700 -0.00111800 0.00237200 -0.00031700 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52936788 10.55217859 20.63532152 T 1 0.00135300 0.00437300 0.00275300 0.00135300 0.00437300 0.00275300 +Al 10.66337514 10.68011629 22.57006464 T 1 0.00031400 0.00399400 -0.00175400 0.00031400 0.00399400 -0.00175400 +Al 8.52947378 7.47210512 20.62751137 T 1 0.00503600 0.00594000 0.00284000 0.00503600 0.00594000 0.00284000 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39753604 6.08111447 20.39315288 T 1 -0.00295900 -0.00300300 0.00285300 -0.00295900 -0.00300300 0.00285300 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66115111 9.01838471 20.55759929 T 1 0.00211200 -0.01076500 -0.00237100 0.00211200 -0.01076500 -0.00237100 +N 6.44182236 4.97145125 24.67717591 T 2 0.00575300 -0.06421500 0.06081400 0.00575300 -0.06421500 0.06081400 +N 6.37502701 5.79420094 23.91213497 T 2 -0.00454300 0.04477200 0.07943700 -0.00454300 0.04477200 0.07943700 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.9491904 energy=-324.9491904 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13143129 4.53719642 18.49969306 T 1 -0.00127400 -0.00596700 0.00120500 -0.00127400 -0.00596700 0.00120500 +Al 4.26032546 4.66223915 20.43368472 T 1 0.00070400 -0.00187500 -0.00180100 0.00070400 -0.00187500 -0.00180100 +Al 2.13085462 1.45409376 18.50345601 T 1 0.00171700 -0.00163400 -0.00193600 0.00171700 -0.00163400 -0.00193600 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53032401 0.06576554 18.26867187 T 1 -0.00173500 0.00014100 0.00447000 -0.00173500 0.00014100 0.00447000 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26271586 2.99632335 18.42505339 T 1 0.00061600 -0.00167200 -0.00238100 0.00061600 -0.00167200 -0.00238100 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26384125 10.55270599 20.63551493 T 1 0.00050500 0.00014200 -0.00010100 0.00050500 0.00014200 -0.00010100 +Al 6.39763689 10.67869659 22.56827437 T 1 -0.00023500 0.00093200 0.00064800 -0.00023500 0.00093200 0.00064800 +Al 4.26503202 7.47210651 20.63245966 T 1 -0.00400600 0.00216300 0.00055600 -0.00400600 0.00216300 0.00055600 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66269974 6.08578269 20.40147692 T 1 0.00006600 -0.00050500 0.00484400 0.00006600 -0.00050500 0.00484400 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39585632 9.01654620 20.55407961 T 1 -0.00018900 0.00079900 0.00446700 -0.00018900 0.00079900 0.00446700 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39702196 4.53285820 18.50039766 T 1 -0.00038200 0.00520100 0.00519100 -0.00038200 0.00520100 0.00519100 +Al 8.53514515 4.66212683 20.43369966 T 1 0.00004200 -0.00103500 -0.00226900 0.00004200 -0.00103500 -0.00226900 +Al 6.39672249 1.45374999 18.50385508 T 1 0.00026900 -0.00065600 -0.00473400 0.00026900 -0.00065600 -0.00473400 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26330860 0.06544667 18.26880644 T 1 0.00154200 0.00155200 0.00211500 0.00154200 0.00155200 0.00211500 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52928333 2.99640161 18.42508611 T 1 -0.00101300 -0.00183900 -0.00297100 -0.00101300 -0.00183900 -0.00297100 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53027322 10.55237786 20.63518075 T 1 0.00017200 0.00228200 0.00229900 0.00017200 0.00228200 0.00229900 +Al 10.66358021 10.68074836 22.56923708 T 1 -0.00035300 -0.00050800 0.00104800 -0.00035300 -0.00050800 0.00104800 +Al 8.52887591 7.47203110 20.63183408 T 1 0.00375500 0.00324000 0.00157200 0.00375500 0.00324000 0.00157200 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39737981 6.08180709 20.39681577 T 1 -0.00100100 0.00310300 -0.00669100 -0.00100100 0.00310300 -0.00669100 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66197098 9.01580783 20.55759941 T 1 -0.00135400 -0.00379900 0.00212900 -0.00135400 -0.00379900 0.00212900 +N 6.45640516 4.86049164 24.79855143 T 2 0.00199800 -0.00447500 0.01201000 0.00199800 -0.00447500 0.01201000 +N 6.37712075 5.86785269 24.30264954 T 2 0.00209400 -0.00957100 0.06359000 0.00209400 -0.00957100 0.06359000 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.967393 energy=-324.967393 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13103975 4.53530647 18.50217512 T 1 0.00108500 0.00006900 -0.00165900 0.00108500 0.00006900 -0.00165900 +Al 4.26336226 4.66323074 20.43577859 T 1 -0.00008400 -0.00090300 -0.00234000 -0.00008400 -0.00090300 -0.00234000 +Al 2.13089415 1.45412486 18.50201383 T 1 0.00110000 0.00370500 0.00362100 0.00110000 0.00370500 0.00362100 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53020749 0.06764372 18.27038008 T 1 -0.00197900 -0.00257500 -0.00356000 -0.00197900 -0.00257500 -0.00356000 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26278561 2.99780771 18.42485005 T 1 0.00019600 -0.00311500 0.00131200 0.00019600 -0.00311500 0.00131200 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26403298 10.55369310 20.63598518 T 1 -0.00104300 -0.00239700 0.00173100 -0.00104300 -0.00239700 0.00173100 +Al 6.39787660 10.68072553 22.56943694 T 1 -0.00050000 -0.00280900 0.00229500 -0.00050000 -0.00280900 0.00229500 +Al 4.26442831 7.47273760 20.63530470 T 1 -0.00166800 0.00204400 -0.00128000 -0.00166800 0.00204400 -0.00128000 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 10.66297583 6.08465238 20.40092977 T 1 -0.00121700 0.00187000 0.00977600 -0.00121700 0.00187000 0.00977600 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39582473 9.01738074 20.55657384 T 1 0.00049700 -0.00348000 0.00029300 0.00049700 -0.00348000 0.00029300 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39705601 4.53370934 18.50251823 T 1 0.00022900 0.00718600 0.00175100 0.00022900 0.00718600 0.00175100 +Al 8.53200256 4.66368318 20.43615397 T 1 0.00008300 -0.00142000 -0.00387100 0.00008300 -0.00142000 -0.00387100 +Al 6.39669482 1.45424201 18.50268015 T 1 -0.00027500 0.00261400 0.00070100 -0.00027500 0.00261400 0.00070100 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 4.26356455 0.06765392 18.27079136 T 1 0.00260000 -0.00231300 -0.00533900 0.00260000 -0.00231300 -0.00533900 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.52883138 2.99743658 18.42526323 T 1 -0.00082700 -0.00121600 -0.00040100 -0.00082700 -0.00121600 -0.00040100 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53009474 10.55370313 20.63608909 T 1 0.00047700 -0.00200400 0.00151800 0.00047700 -0.00200400 0.00151800 +Al 10.66366742 10.68143879 22.57041508 T 1 -0.00049000 -0.00150100 -0.00120700 -0.00049000 -0.00150100 -0.00120700 +Al 8.52943083 7.47275595 20.63474798 T 1 -0.00024600 0.00131900 -0.00162100 -0.00024600 0.00131900 -0.00162100 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39688229 6.08482430 20.39949059 T 1 0.00077600 -0.00394900 0.00722000 0.00077600 -0.00394900 0.00722000 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66146260 9.01617649 20.55816225 T 1 0.00174700 -0.00156500 0.00050900 0.00174700 -0.00156500 0.00050900 +N 6.50808754 4.71312278 25.23336068 T 2 -0.00216300 0.01039100 -0.00982000 -0.00216300 0.01039100 -0.00982000 +N 6.31480585 5.65802623 24.65320463 T 2 0.00309900 -0.01112500 0.03562300 0.00309900 -0.01112500 0.03562300 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.96563555 energy=-324.96563555 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.13120655 4.53519842 18.50005370 T 1 -0.00024300 0.00292500 0.00261000 -0.00024300 0.00292500 0.00261000 +Al 4.26205393 4.66326866 20.43427690 T 1 -0.00091900 -0.00169400 0.00461500 -0.00091900 -0.00169400 0.00461500 +Al 2.13111540 1.45477799 18.50223309 T 1 -0.00067200 -0.00137500 0.00091700 -0.00067200 -0.00137500 0.00091700 +Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53013442 0.06722876 18.26964098 T 1 -0.00128300 -0.00172000 0.00065300 -0.00128300 -0.00172000 0.00065300 +Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.26327075 2.99725735 18.42491065 T 1 -0.00022900 -0.00038900 0.00145600 -0.00022900 -0.00038900 0.00145600 +Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 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10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.52950098 10.55395441 20.63595371 T 1 0.00057800 -0.00329700 -0.00050600 0.00057800 -0.00329700 -0.00050600 +Al 10.66341288 10.68077653 22.57034088 T 1 0.00052000 0.00237000 -0.00208800 0.00052000 0.00237000 -0.00208800 +Al 8.53051507 7.47304431 20.63506768 T 1 -0.00376700 -0.00209800 -0.00062800 -0.00376700 -0.00209800 -0.00062800 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 6.39689879 6.08601730 20.40022236 T 1 -0.00054600 0.00181900 0.00204200 -0.00054600 0.00181900 0.00204200 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.66111386 9.01611610 20.55818845 T 1 0.00265700 0.00001000 0.00042100 0.00265700 0.00001000 0.00042100 +N 6.46679888 4.62803021 25.74926536 T 2 0.00023400 0.00355700 -0.01924300 0.00023400 0.00355700 -0.01924300 +N 6.38783887 5.02251042 24.69801799 T 2 -0.00164000 -0.00919700 0.04473400 -0.00164000 -0.00919700 0.04473400 +66 +Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-324.96892148 energy=-324.96892148 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-324.9641706 pbc="T T T" +Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00166100 -0.43930400 -0.75890900 0.00000000 +Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00004400 -0.26212800 0.07100100 0.00000000 +Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00181700 0.50326100 -0.56486900 0.00000000 +Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00274000 1.13012900 -0.23714600 0.00000000 +Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00499300 -0.03826300 0.14006800 0.00000000 +Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 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4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00367800 -1.61824000 1.31505900 0.00000000 +Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00645000 0.37777300 0.14682400 0.00000000 +Al 4.26642353 10.55351899 20.63336339 T 1 -0.00753500 -0.00365700 -0.00078600 -0.00753500 -0.00365700 -0.00078600 0.00000000 +Al 6.39839385 10.68004572 22.56622475 T 1 0.00334100 -0.00035700 0.01427400 0.00334100 -0.00035700 0.01427400 0.00000000 +Al 4.26928759 7.47094790 20.63800241 T 1 -0.02207500 0.00313100 -0.00987800 -0.02207500 0.00313100 -0.00987800 0.00000000 +Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00133600 0.24108500 -0.33931300 0.00000000 +Ni 10.66496774 6.08254389 20.40008220 T 1 0.00236100 0.00941900 0.00995900 0.00236100 0.00941900 0.00995900 0.00000000 +Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00649200 0.09916600 -0.38201100 0.00000000 +Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00203200 0.06347300 0.00730800 0.00000000 +Pt 6.39829028 9.01500629 20.55777174 T 1 -0.00035500 -0.00360500 -0.00027300 -0.00035500 -0.00360500 -0.00027300 0.00000000 +Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00158000 -0.43864900 -0.76075300 0.00000000 +Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00124400 -0.26167300 0.07164800 0.00000000 +Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00171700 0.50244400 -0.56312800 0.00000000 +Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00179900 1.13011500 -0.23721300 0.00000000 +Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00511900 -0.03840600 0.14019500 0.00000000 +Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00207900 -0.06059400 0.58585600 0.00000000 +Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00387800 -1.61824100 1.31502200 0.00000000 +Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00497500 0.37769600 0.14710000 0.00000000 +Al 6.39870455 4.52953644 18.50443583 T 1 0.00014400 0.02937300 0.00426700 0.00014400 0.02937300 0.00426700 0.00000000 +Al 8.53989359 4.66108325 20.43367035 T 1 -0.01001100 0.00426200 0.00932600 -0.01001100 0.00426200 0.00932600 0.00000000 +Al 6.39876774 1.45451747 18.50329107 T 1 -0.00265800 -0.01667100 -0.00446700 -0.00265800 -0.01667100 -0.00446700 0.00000000 +Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00056500 0.24449600 -0.33508800 0.00000000 +Ni 4.26500552 0.06492958 18.26731093 T 1 0.00502000 0.00191100 0.00955800 0.00502000 0.00191100 0.00955800 0.00000000 +Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00099000 0.09982800 -0.38203400 0.00000000 +Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00064700 0.06560800 -0.00151700 0.00000000 +Pt 8.52939467 2.99645225 18.42464126 T 1 0.01573500 -0.00277500 0.00350600 0.01573500 -0.00277500 0.00350600 0.00000000 +Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00176800 -0.43900000 -0.75943000 0.00000000 +Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00050700 -0.26167900 0.07307100 0.00000000 +Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00220400 0.50321500 -0.56366500 0.00000000 +Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00229700 1.13049200 -0.23737500 0.00000000 +Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00464100 -0.04079700 0.14634000 0.00000000 +Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00249000 -0.06051900 0.58579600 0.00000000 +Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00407600 -1.61827700 1.31502900 0.00000000 +Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00661900 0.37718300 0.14837300 0.00000000 +Al 8.53204353 10.55336183 20.63344290 T 1 -0.00526900 -0.00309200 -0.00104100 -0.00526900 -0.00309200 -0.00104100 0.00000000 +Al 10.66408781 10.67792404 22.56536221 T 1 0.00388000 0.01117400 0.01806600 0.00388000 0.01117400 0.01806600 0.00000000 +Al 8.53165887 7.47122849 20.63785371 T 1 0.00198700 0.00155300 -0.01076700 0.00198700 0.00155300 -0.01076700 0.00000000 +Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00027800 0.25164500 -0.33338300 0.00000000 +Ni 6.39935261 6.08335224 20.39908090 T 1 0.00218300 -0.00540100 0.00769700 0.00218300 -0.00540100 0.00769700 0.00000000 +Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00931100 0.09788700 -0.38059600 0.00000000 +Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00067600 0.06375200 0.00733100 0.00000000 +Pt 10.66430969 9.01527115 20.55822305 T 1 -0.00220600 -0.01594900 -0.00463900 -0.00220600 -0.01594900 -0.00463900 0.00000000 +N 6.45190631 4.26533800 26.33470167 T 2 0.00108500 -0.00040200 -0.00132600 0.00108500 -0.00040200 -0.00132600 0.00000000 +N 6.41045593 4.50740519 25.23619893 T 2 0.00023900 -0.00110000 -0.00274900 0.00023900 -0.00110000 -0.00274900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz new file mode 100644 index 000000000..5446d50c8 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz @@ -0,0 +1,570 @@ +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-518.43268609 energy=-518.43268609 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-518.47975959 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00071100 0.00171500 2.55536000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.04502300 -0.00933900 -0.07485600 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 -0.02999700 0.00928600 0.24012300 0.00000000 +Os 2.21232656 3.86565663 20.25501891 T 1 0.01352300 0.00845400 -0.00867400 0.01352300 0.00845400 -0.00867400 0.00000000 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00336700 -0.00239600 -0.23062600 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.01328500 0.00264400 0.22686000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.02947100 -0.01104100 -0.36399400 0.00000000 +Ta 2.22594124 1.27900650 19.59259890 T 1 -0.00348000 0.00027300 -0.00952900 -0.00348000 0.00027300 -0.00952900 0.00000000 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.01174000 -0.00301900 -0.67255300 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.02376700 -0.01440800 -0.16673400 0.00000000 +Ta 0.01393654 2.56228414 21.03613039 T 1 -0.00346300 -0.01213100 0.01068600 -0.00346300 -0.01213100 0.01068600 0.00000000 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00369100 -0.00490100 -1.44915500 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00567100 0.00110700 2.54935700 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.01107500 -0.01553000 -0.04942600 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00028000 -0.02671900 0.10633200 0.00000000 +Os 0.02210025 7.67372518 20.27224936 T 1 0.00181000 0.00585500 -0.00443300 0.00181000 0.00585500 -0.00443300 0.00000000 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00149200 0.00253600 -0.23862500 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.02000200 -0.00633500 0.23941900 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00459300 0.03251300 -0.31149600 0.00000000 +Ta 0.00934330 5.13435737 19.58789563 T 1 0.00859800 -0.00507300 -0.00100600 0.00859800 -0.00507300 -0.00100600 0.00000000 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.00313200 0.00601200 -0.66600600 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 -0.02591900 0.02101800 -0.17713700 0.00000000 +Ta -2.23084415 6.41773856 21.02365340 T 1 -0.00416100 -0.01143400 0.00770200 -0.00416100 -0.01143400 0.00770200 0.00000000 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.01832800 0.00427900 -1.47795200 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00019500 -0.00449000 2.55065800 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.06144200 -0.02807600 -0.05394500 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.04772700 -0.00789000 0.17285800 0.00000000 +Os -2.21072859 3.84054398 20.24442072 T 1 -0.00149900 0.00051500 0.00626300 -0.00149900 0.00051500 0.00626300 0.00000000 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00018400 0.00089100 -0.23542600 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.01030800 -0.01336400 0.26542900 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 -0.03167700 -0.01507700 -0.33148800 0.00000000 +Ta 6.65136678 1.27067280 19.59423110 T 1 0.02178900 -0.00619500 -0.00061000 0.02178900 -0.00619500 -0.00061000 0.00000000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.01054800 0.00074800 -0.67652700 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 -0.03027000 0.00968100 -0.04580000 0.00000000 +Ta 4.42505080 2.56844351 21.02712988 T 1 0.01105000 -0.00509500 0.01345300 0.01105000 -0.00509500 0.01345300 0.00000000 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.00929100 0.01271900 -1.47421900 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00528300 0.00151700 2.54608800 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.00891200 0.03533200 -0.08032300 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 -0.05264200 0.05930100 -0.23453000 0.00000000 +Os 4.41378927 7.68633552 20.25290149 T 1 0.00306000 -0.00976100 0.00695900 0.00306000 -0.00976100 0.00695900 0.00000000 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00120800 0.00151400 -0.23433600 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.01865400 0.01580500 0.23028700 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.01371300 -0.01278700 -0.22507300 0.00000000 +Ta 4.43080297 5.12878660 19.59124290 T 1 -0.00225000 0.00871500 -0.00574600 -0.00225000 0.00871500 -0.00574600 0.00000000 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00306900 -0.00532200 -0.67694900 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.03032900 -0.01060600 -0.18342500 0.00000000 +Ta 2.25007337 6.38517766 21.16027341 T 1 -0.01316000 0.01615700 0.00888500 -0.01316000 0.01615700 0.00888500 0.00000000 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.01858900 -0.00697400 -1.46478500 0.00000000 +C 1.12506387 6.69646024 23.79512160 T 2 0.00232100 -0.00459200 0.01502100 0.00232100 -0.00459200 0.01502100 0.00000000 +C 2.47148324 6.44566739 23.65643807 T 2 -0.01297900 -0.00235500 0.00591500 -0.01297900 -0.00235500 0.00591500 0.00000000 +H 5.13725272 0.01043890 23.65651963 T 2 -0.01050700 -0.02449200 0.02852100 -0.01050700 -0.02449200 0.02852100 0.00000000 +H -0.65011447 5.97216868 23.91123021 T 2 0.00164800 -0.01122900 0.01884800 0.00164800 -0.01122900 0.01884800 0.00000000 +H 2.87323175 5.45979576 23.90883070 T 2 0.00839000 0.00190900 -0.00403700 0.00839000 0.00190900 -0.00403700 0.00000000 +H 3.16399848 7.29368897 23.63201835 T 2 -0.02298200 0.00037400 0.01421200 -0.02298200 0.00037400 0.01421200 0.00000000 +O 0.26493533 5.69936441 24.13811538 T 2 0.01020600 0.02976200 0.01018300 0.01020600 0.02976200 0.01018300 0.00000000 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.35834031 energy=-518.35834031 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21479003 3.87023056 20.26011015 T 1 0.00181500 0.00733900 0.01027100 0.00181500 0.00733900 0.01027100 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21851904 1.27908821 19.59971592 T 1 0.00541300 0.00172200 0.00395400 0.00541300 0.00172200 0.00395400 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00890495 2.55703522 21.03298813 T 1 0.00802100 0.00278900 -0.00266900 0.00802100 0.00278900 -0.00266900 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.02386942 7.67111162 20.26901668 T 1 -0.01436400 0.00744300 -0.00271800 -0.01436400 0.00744300 -0.00271800 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00603190 5.12987077 19.59289040 T 1 0.00807100 -0.01239000 -0.00651300 0.00807100 -0.01239000 -0.00651300 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.22466333 6.41495873 21.02666493 T 1 0.00022900 0.00453200 0.01530000 0.00022900 0.00453200 0.01530000 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21874515 3.84137723 20.24618350 T 1 0.00264500 -0.00689300 -0.00822400 0.00264500 -0.00689300 -0.00822400 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65347436 1.26934912 19.59862428 T 1 0.00627000 0.00169800 -0.00838000 0.00627000 0.00169800 -0.00838000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.42535995 2.55924704 21.03015053 T 1 -0.00513700 0.00259700 -0.00208800 -0.00513700 0.00259700 -0.00208800 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.84597473 -0.01225791 20.26313866 T 1 -0.00438400 -0.00860600 -0.00131700 -0.00438400 -0.00860600 -0.00131700 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.42675102 5.12964316 19.59570270 T 1 -0.01429100 -0.00026200 0.01100200 -0.01429100 -0.00026200 0.01100200 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21480419 6.39406801 21.17281737 T 1 0.00089400 -0.00467500 -0.02269300 0.00089400 -0.00467500 -0.02269300 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.16668784 6.64210299 24.28813866 T 2 0.02569300 0.00429500 -0.06471700 0.02569300 0.00429500 -0.06471700 +C 2.42953855 6.40177451 23.81953278 T 2 0.04135900 0.00334600 -0.05542300 0.04135900 0.00334600 -0.05542300 +H 5.15497014 -0.04249035 24.27144453 T 2 0.01555300 -0.03830700 -0.05373400 0.01555300 -0.03830700 -0.05373400 +H -0.49545421 5.98180761 24.99948825 T 2 -0.00531100 0.00113200 -0.03424700 -0.00531100 0.00113200 -0.03424700 +H 2.89734709 5.42344768 23.97200646 T 2 -0.03455800 0.01063200 -0.05262300 -0.03455800 0.01063200 -0.05262300 +H 3.08855869 7.26281382 23.65277673 T 2 -0.02848200 0.00829600 -0.03075700 -0.02848200 0.00829600 -0.03075700 +O 0.39942941 5.64340628 24.80706298 T 2 0.03213000 0.02445800 -0.06024800 0.03213000 0.02445800 -0.06024800 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.20879149 energy=-518.20879149 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21610504 3.86283600 20.25728479 T 1 -0.00579500 0.01559900 0.00775600 -0.00579500 0.01559900 0.00775600 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21661507 1.28090974 19.59925323 T 1 0.00875600 -0.00264600 0.01090300 0.00875600 -0.00264600 0.01090300 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00533305 2.56039504 21.03584587 T 1 0.00705100 0.00215200 -0.01029300 0.00705100 0.00215200 -0.01029300 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.01666713 7.67630697 20.26171164 T 1 -0.01409400 0.00518200 -0.00303900 -0.01409400 0.00518200 -0.00303900 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00413787 5.12914418 19.59395851 T 1 0.00907800 -0.01153100 0.00802400 0.00907800 -0.01153100 0.00802400 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.22337818 6.41328579 21.03006456 T 1 0.00313700 -0.00275600 0.00013100 0.00313700 -0.00275600 0.00013100 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21982809 3.84244872 20.24669032 T 1 0.00293500 0.00268600 -0.00116800 0.00293500 0.00268600 -0.00116800 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65401268 1.27349256 19.59848285 T 1 0.00974400 -0.00348400 -0.00215700 0.00974400 -0.00348400 -0.00215700 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.42810609 2.56037835 21.03211383 T 1 -0.00183100 0.00288100 -0.00597200 -0.00183100 0.00288100 -0.00597200 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.85385216 -0.00779588 20.26121416 T 1 -0.00858200 -0.00658700 -0.00351200 -0.00858200 -0.00658700 -0.00351200 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.42925599 5.12917940 19.59515830 T 1 -0.00755600 -0.00098600 0.02258200 -0.00755600 -0.00098600 0.02258200 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21524273 6.40069020 21.13073127 T 1 0.00045800 -0.00434600 0.00472500 0.00045800 -0.00434600 0.00472500 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.17732279 6.63780329 24.61904804 T 2 -0.01009600 0.00689200 -0.07310200 -0.01009600 0.00689200 -0.07310200 +C 2.46034519 6.40708725 24.24907064 T 2 0.01579400 -0.01579700 -0.06568000 0.01579400 -0.01579700 -0.06568000 +H 5.17275703 -0.04481954 24.59612945 T 2 0.00013200 0.00441600 -0.04249400 0.00013200 0.00441600 -0.04249400 +H -0.54097052 5.98205471 25.20262423 T 2 0.01764400 0.00859100 -0.02526200 0.01764400 0.00859100 -0.02526200 +H 2.90653782 5.41528025 24.35999995 T 2 -0.00226400 -0.01016500 -0.07768700 -0.00226400 -0.01016500 -0.07768700 +H 3.11718864 7.25762669 24.05177913 T 2 -0.02383600 0.00037200 -0.05009000 -0.02383600 0.00037200 -0.05009000 +O 0.35533690 5.63040729 25.04971899 T 2 0.03713800 -0.00068400 -0.05133800 0.03713800 -0.00068400 -0.05133800 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.10294732 energy=-518.10294732 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21632764 3.85227918 20.25256478 T 1 0.00374000 0.02236700 0.00000900 0.00374000 0.02236700 0.00000900 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21734158 1.28109788 19.59550649 T 1 0.00615500 -0.00333700 0.01653600 0.00615500 -0.00333700 0.01653600 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00237872 2.56264846 21.03816272 T 1 0.00648300 -0.00096100 0.00138500 0.00648300 -0.00096100 0.00138500 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00868485 7.68131231 20.25532347 T 1 -0.01133300 0.00663400 -0.00440100 -0.01133300 0.00663400 -0.00440100 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00176670 5.12698610 19.59251830 T 1 0.00858800 -0.00430000 0.01107400 0.00858800 -0.00430000 0.01107400 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.22162831 6.40966410 21.03271339 T 1 0.00155500 -0.00652200 0.00341500 0.00155500 -0.00652200 0.00341500 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21898263 3.84239508 20.24725967 T 1 -0.00648700 0.00824200 0.00908900 -0.00648700 0.00824200 0.00908900 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65545483 1.27749145 19.59604387 T 1 0.00489300 -0.00647000 0.00493800 0.00489300 -0.00647000 0.00493800 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43169098 2.56194964 21.03421935 T 1 0.00356300 0.00289500 0.00070500 0.00356300 0.00289500 0.00070500 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.86482500 -0.00231452 20.25588520 T 1 -0.01246400 -0.01559400 -0.00852400 -0.01246400 -0.01559400 -0.00852400 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43331431 5.12706586 19.59269182 T 1 -0.00764000 0.00362100 0.03205300 -0.00764000 0.00362100 0.03205300 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21681777 6.40291892 21.08435052 T 1 0.00653200 -0.00436400 0.02604800 0.00653200 -0.00436400 0.02604800 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.16929227 6.63976939 24.92218176 T 2 -0.01525900 -0.00505400 -0.05856900 -0.01525900 -0.00505400 -0.05856900 +C 2.47525346 6.41745262 24.67368319 T 2 0.01114800 -0.00004100 -0.01252100 0.01114800 -0.00004100 -0.01252100 +H 5.15769889 -0.04810204 24.84937234 T 2 0.02129000 0.00876900 -0.01547800 0.02129000 0.00876900 -0.01547800 +H -0.57928627 5.99354986 25.41907033 T 2 -0.01232600 -0.00169100 -0.02044800 -0.01232600 -0.00169100 -0.02044800 +H 2.91914380 5.42589161 24.79534332 T 2 -0.01000300 -0.00126400 -0.05710900 -0.01000300 -0.00126400 -0.05710900 +H 3.12986294 7.26317317 24.45694768 T 2 -0.01051600 -0.00153700 -0.03670900 -0.01051600 -0.00153700 -0.03670900 +O 0.31019452 5.62465817 25.27566187 T 2 0.03021400 -0.00990800 -0.01804300 0.03021400 -0.00990800 -0.01804300 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.04935349 energy=-518.04935349 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21742910 3.84815843 20.25065968 T 1 -0.00061700 0.01755900 -0.00844300 -0.00061700 0.01755900 -0.00844300 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21866454 1.28085470 19.59501228 T 1 -0.00677800 -0.00040600 0.00873800 -0.00677800 -0.00040600 0.00873800 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00168112 2.56250087 21.03926579 T 1 0.00297800 0.00327100 -0.00992500 0.00297800 0.00327100 -0.00992500 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00556034 7.68354187 20.25274025 T 1 -0.00869800 0.00231200 -0.00350100 -0.00869800 0.00231200 -0.00350100 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00099533 5.12630430 19.59218391 T 1 0.00360600 -0.00965100 0.01278300 0.00360600 -0.00965100 0.01278300 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.22093161 6.40833356 21.03452315 T 1 0.00398800 -0.01045200 -0.00481500 0.00398800 -0.01045200 -0.00481500 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21887708 3.84255862 20.24778104 T 1 0.00025800 0.00673600 0.00712700 0.00025800 0.00673600 0.00712700 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65569424 1.27908829 19.59456264 T 1 0.01087400 -0.00244800 0.00917600 0.01087400 -0.00244800 0.00917600 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43368563 2.56239878 21.03556798 T 1 0.00780300 0.00400100 -0.00166300 0.00780300 0.00400100 -0.00166300 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.86944300 -0.00086079 20.25351119 T 1 -0.01016100 -0.00923300 -0.01789000 -0.01016100 -0.00923300 -0.01789000 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43561008 5.12587548 19.59129619 T 1 -0.00744200 0.00586800 0.03279600 -0.00744200 0.00586800 0.03279600 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21814884 6.40373726 21.06360804 T 1 0.00466800 -0.00540200 0.01103900 0.00466800 -0.00540200 0.01103900 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.16202445 6.64711654 25.24902462 T 2 -0.00069000 0.00327800 -0.01258400 -0.00069000 0.00327800 -0.01258400 +C 2.47479968 6.42983715 25.05705274 T 2 -0.00374300 -0.00671900 -0.01453500 -0.00374300 -0.00671900 -0.01453500 +H 5.15009984 -0.04557626 25.13434870 T 2 -0.00599700 0.02952100 0.00671400 -0.00599700 0.02952100 0.00671400 +H -0.60466871 6.00276202 25.68773009 T 2 0.00480600 -0.00471100 -0.00452500 0.00480600 -0.00471100 -0.00452500 +H 2.91679129 5.43924453 25.18622494 T 2 0.01102200 -0.01829400 -0.00779800 0.01102200 -0.01829400 -0.00779800 +H 3.12943179 7.27154994 24.82759048 T 2 -0.00934300 0.00129600 -0.05141500 -0.00934300 0.00129600 -0.05141500 +O 0.29320028 5.63603885 25.60404973 T 2 0.01165300 -0.01118500 0.01919300 0.01165300 -0.01118500 0.01919300 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.02130277 energy=-518.02130277 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21787402 3.84613510 20.24977708 T 1 0.00281300 0.01715000 -0.00741700 0.00281300 0.01715000 -0.00741700 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21863821 1.28089317 19.59504641 T 1 0.00195900 -0.00114900 0.00669700 0.00195900 -0.00114900 0.00669700 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00179244 2.56242733 21.03941768 T 1 -0.00234700 0.00548200 0.00023200 -0.00234700 0.00548200 0.00023200 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00387007 7.68471695 20.25180012 T 1 -0.00688700 0.00259200 -0.00859000 -0.00688700 0.00259200 -0.00859000 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00016614 5.12535332 19.59272255 T 1 0.00803700 -0.00137400 0.01303000 0.00803700 -0.00137400 0.01303000 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.22032225 6.40761355 21.03565697 T 1 0.00414600 -0.01102900 -0.00179500 0.00414600 -0.01102900 -0.00179500 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21845014 3.84255857 20.24825926 T 1 -0.00687500 0.00630200 0.00782600 -0.00687500 0.00630200 0.00782600 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65630750 1.28041726 19.59449664 T 1 0.00270400 -0.00670000 0.00977700 0.00270400 -0.00670000 0.00977700 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43462856 2.56241644 21.03713331 T 1 0.00983000 0.00468500 -0.00732900 0.00983000 0.00468500 -0.00732900 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.87177014 0.00012623 20.25228940 T 1 -0.00956600 -0.01198100 -0.01982400 -0.00956600 -0.01198100 -0.01982400 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43691795 5.12543881 19.59183009 T 1 -0.00858700 0.00250100 0.03003800 -0.00858700 0.00250100 0.03003800 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21866996 6.40445004 21.05312061 T 1 0.00399700 -0.00460200 0.00318100 0.00399700 -0.00460200 0.00318100 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.15666128 6.65258166 25.57572050 T 2 -0.01741400 0.01256000 -0.01756100 -0.01741400 0.01256000 -0.01756100 +C 2.47628060 6.43815844 25.45366310 T 2 0.00820700 -0.01543200 -0.01279300 0.00820700 -0.01543200 -0.01279300 +H 5.15178352 -0.03699352 25.45924029 T 2 -0.00636500 0.02882000 0.00907300 -0.00636500 0.02882000 0.00907300 +H -0.63599642 5.99928528 25.87506100 T 2 0.00152700 -0.00328200 0.01419000 0.00152700 -0.00328200 0.01419000 +H 2.90907309 5.44213646 25.57418826 T 2 0.01356300 -0.00971000 0.00559300 0.01356300 -0.00971000 0.00559300 +H 3.14151644 7.28094876 25.25951692 T 2 -0.01507600 -0.00746200 -0.02107400 -0.01507600 -0.00746200 -0.02107400 +O 0.26597973 5.63437035 25.85638444 T 2 0.01835500 -0.01026100 -0.01085800 0.01835500 -0.01026100 -0.01085800 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.00627931 energy=-518.00627931 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21808202 3.84526020 20.24950743 T 1 0.00414500 0.01412000 -0.00700500 0.00414500 0.01412000 -0.00700500 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21838440 1.28076354 19.59547845 T 1 0.00497200 -0.00074100 -0.00131300 0.00497200 -0.00074100 -0.00131300 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00134718 2.56206517 21.03867301 T 1 -0.00162300 0.00584800 0.00787800 -0.00162300 0.00584800 0.00787800 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00256489 7.68470623 20.25101815 T 1 -0.00262000 0.00573600 -0.00665200 -0.00262000 0.00573600 -0.00665200 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -0.00025705 5.12487024 19.59375227 T 1 0.01026000 -0.00048400 0.00172300 0.01026000 -0.00048400 0.00172300 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21989965 6.40711870 21.03635380 T 1 0.00410100 -0.01035800 0.00434300 0.00410100 -0.01035800 0.00434300 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21836852 3.84279865 20.24855795 T 1 -0.00769800 0.00465600 0.00719100 -0.00769800 0.00465600 0.00719100 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65644782 1.28093427 19.59527347 T 1 0.00162500 -0.01153400 0.00036000 0.00162500 -0.01153400 0.00036000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43551644 2.56204967 21.03700897 T 1 0.00605900 0.00446400 -0.00160100 0.00605900 0.00446400 -0.00160100 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.87296447 -0.00027951 20.25169016 T 1 -0.01120300 -0.00714800 -0.01497100 -0.01120300 -0.00714800 -0.01497100 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43768271 5.12508163 19.59319915 T 1 -0.01197700 0.00045600 0.01674800 -0.01197700 0.00045600 0.01674800 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21848582 6.40486017 21.04846071 T 1 0.00428900 -0.00602800 -0.00096400 0.00428900 -0.00602800 -0.00096400 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.15573931 6.65859020 25.88236895 T 2 -0.01891300 0.00985700 -0.01910000 -0.01891300 0.00985700 -0.01910000 +C 2.47615792 6.44975786 25.76948742 T 2 0.01632700 -0.00807000 -0.00421900 0.01632700 -0.00807000 -0.00421900 +H 0.70846911 7.65303124 25.76055908 T 2 -0.00765600 0.02220100 0.00648400 -0.00765600 0.02220100 0.00648400 +H -0.62208056 6.00658504 26.27176976 T 2 -0.00153600 0.00238100 -0.01565200 -0.00153600 0.00238100 -0.01565200 +H 2.91414417 5.45784823 25.90509405 T 2 0.00819000 -0.01073100 -0.01468500 0.00819000 -0.01073100 -0.01468500 +H 3.13597827 7.29149416 25.55442094 T 2 -0.00636700 -0.00153400 -0.00179600 -0.00636700 -0.00153400 -0.00179600 +O 0.26701411 5.63247317 26.14397566 T 2 0.01365800 -0.01408500 -0.01292700 0.01365800 -0.01408500 -0.01292700 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-517.99699006 energy=-517.99699006 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21837737 3.84426318 20.24945020 T 1 0.00139400 0.00988700 -0.00986600 0.00139400 0.00988700 -0.00986600 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21850555 1.28107163 19.59457836 T 1 0.00299000 -0.00350900 0.00353500 0.00299000 -0.00350900 0.00353500 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00072355 2.56235014 21.03926301 T 1 -0.00154500 0.00368100 0.00407700 -0.00154500 0.00368100 0.00407700 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00163525 7.68554511 20.25013962 T 1 0.00013700 -0.00009200 -0.00102300 0.00013700 -0.00009200 -0.00102300 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -0.00017817 5.12463393 19.59320857 T 1 0.00965500 0.00216900 0.00566000 0.00965500 0.00216900 0.00566000 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21971794 6.40626526 21.03743286 T 1 0.00428700 -0.00480600 -0.00288800 0.00428700 -0.00480600 -0.00288800 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21856765 3.84286801 20.24883770 T 1 -0.00298100 0.00457300 0.00503600 -0.00298100 0.00457300 0.00503600 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65643906 1.28112880 19.59436991 T 1 0.00276800 -0.01248600 0.00315000 0.00276800 -0.01248600 0.00315000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43640865 2.56245489 21.03769642 T 1 0.00333700 0.00066800 -0.00222100 0.00333700 0.00066800 -0.00222100 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.87387668 0.00012374 20.25103635 T 1 -0.00787900 -0.00525500 -0.01494500 -0.00787900 -0.00525500 -0.01494500 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43775752 5.12471880 19.59290887 T 1 -0.01073600 0.00451800 0.01440000 -0.01073600 0.00451800 0.01440000 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21898933 6.40467453 21.04465035 T 1 -0.00013100 -0.00201300 -0.00134700 -0.00013100 -0.00201300 -0.00134700 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.15067485 6.66000286 26.17923958 T 2 0.00156800 0.00693300 -0.02021100 0.00156800 0.00693300 -0.02021100 +C 2.47359373 6.45038498 26.10436921 T 2 0.00144200 -0.00761500 -0.00473400 0.00144200 -0.00761500 -0.00473400 +H 0.71051392 7.66119392 26.08937283 T 2 -0.00177800 0.01715400 0.00428200 -0.00177800 0.01715400 0.00428200 +H -0.64240961 6.00148808 26.46895298 T 2 -0.00311700 -0.00671200 -0.00891800 -0.00311700 -0.00671200 -0.00891800 +H 2.90393640 5.45125180 26.20878768 T 2 0.00549600 -0.00675500 -0.01346000 0.00549600 -0.00675500 -0.01346000 +H 3.14297396 7.29789537 25.94933959 T 2 -0.00974300 -0.00399700 0.00172200 -0.00974300 -0.00399700 0.00172200 +O 0.24930564 5.62704651 26.36205710 T 2 0.00785500 -0.00434100 -0.01932800 0.00785500 -0.00434100 -0.01932800 +55 +Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-517.99416106 energy=-517.99416106 pbc="T T T" +Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21848687 3.84389052 20.24909949 T 1 -0.00100700 0.00050000 -0.00204800 -0.00100700 0.00050000 -0.00204800 +Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21849955 1.28088784 19.59503914 T 1 -0.00088100 -0.00220100 -0.00355800 -0.00088100 -0.00220100 -0.00355800 +Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 0.00068232 2.56213417 21.03951864 T 1 -0.00068700 0.00381700 -0.00181600 -0.00068700 0.00381700 -0.00181600 +Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00107025 7.68598601 20.25008914 T 1 -0.00555700 0.00108600 -0.00161400 -0.00555700 0.00108600 -0.00161400 +Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -0.00000970 5.12447640 19.59456755 T 1 -0.00304600 -0.00299600 -0.00561800 -0.00304600 -0.00299600 -0.00561800 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta -2.21960122 6.40579437 21.03780385 T 1 0.00467600 -0.00298200 -0.00239900 0.00467600 -0.00298200 -0.00239900 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os -2.21865877 3.84262463 20.24956552 T 1 -0.00028600 0.00500600 -0.00189100 -0.00028600 0.00500600 -0.00189100 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 6.65671253 1.28064499 19.59560850 T 1 0.00115700 0.00401500 -0.00816000 0.00115700 0.00401500 -0.00816000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43667810 2.56268319 21.03807150 T 1 0.00196200 -0.00263100 0.00071400 0.00196200 -0.00263100 0.00071400 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 8.87404992 0.00004799 20.25103973 T 1 0.00245200 -0.00196600 -0.01303100 0.00245200 -0.00196600 -0.01303100 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 4.43750295 5.12455992 19.59436254 T 1 0.00378400 0.00160900 -0.00003000 0.00378400 0.00160900 -0.00003000 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ta 2.21903748 6.40462728 21.04231937 T 1 -0.00324600 -0.00126300 0.02326700 -0.00324600 -0.00126300 0.02326700 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 1.15268183 6.65959191 26.39375424 T 2 -0.01137400 0.00449100 -0.00138500 -0.01137400 0.00449100 -0.00138500 +C 2.47111695 6.45142300 26.26032168 T 2 0.01169100 -0.00299500 0.00251800 0.01169100 -0.00299500 0.00251800 +H 0.69823243 7.64766047 26.24349345 T 2 -0.00257100 -0.00284300 0.00384500 -0.00257100 -0.00284300 0.00384500 +H -0.62148678 6.00922040 26.80358989 T 2 0.00188400 0.00237500 0.00507500 0.00188400 0.00237500 0.00507500 +H 2.91802000 5.46693838 26.42132417 T 2 -0.00210200 -0.00046700 -0.00637700 -0.00210200 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-0.02523800 -0.02717100 -0.01480800 0.00000000 +Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00098500 -0.00500900 -0.66622100 0.00000000 +Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00051700 0.00010000 -0.21585300 0.00000000 +Ta -2.22055743 6.40639229 21.03496330 T 1 0.00598500 -0.00310800 0.01927700 0.00598500 -0.00310800 0.01927700 0.00000000 +Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.00250400 -0.00403400 -1.46919400 0.00000000 +Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00005600 -0.00022900 2.54592800 0.00000000 +Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00165500 -0.00045300 -0.05868000 0.00000000 +Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00447700 0.00265800 0.20452600 0.00000000 +Os 6.65866772 3.84210755 20.24616901 T 1 -0.01540600 0.00732000 0.02152600 -0.01540600 0.00732000 0.02152600 0.00000000 +Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00113100 0.00007700 -0.22940300 0.00000000 +Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00205000 0.00110900 0.23239700 0.00000000 +Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 -0.00048200 0.00315400 -0.34134700 0.00000000 +Ta 6.65544690 1.27686504 19.59650618 T 1 0.01030700 0.03422600 -0.01571700 0.01030700 0.03422600 -0.01571700 0.00000000 +Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00148300 0.00364900 -0.67355900 0.00000000 +Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00058900 -0.00019900 -0.19091800 0.00000000 +Ta 4.43605648 2.56265681 21.03537556 T 1 0.00541100 0.00228600 0.02041000 0.00541100 0.00228600 0.02041000 0.00000000 +Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00163200 0.00472900 -1.47455900 0.00000000 +Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00046500 0.00008200 2.55638600 0.00000000 +Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.00068200 0.00102000 -0.06125400 0.00000000 +Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00057700 0.00035800 0.22667500 0.00000000 +Os -4.44096093 7.68696106 20.25139316 T 1 0.01088100 -0.00557200 -0.01640600 0.01088100 -0.00557200 -0.01640600 0.00000000 +Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00007800 0.00076600 -0.22921600 0.00000000 +Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.00034400 -0.00032300 0.22533100 0.00000000 +Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00274400 -0.00205300 -0.33107200 0.00000000 +Ta 4.43540916 5.12608294 19.59536058 T 1 0.01935800 -0.01368700 -0.00749200 0.01935800 -0.01368700 -0.00749200 0.00000000 +Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.00096100 -0.00327900 -0.66757600 0.00000000 +Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00158000 0.00289300 -0.20765900 0.00000000 +Ta 2.21961631 6.40375331 21.04989855 T 1 -0.00212700 0.00738100 -0.03249900 -0.00212700 0.00738100 -0.03249900 0.00000000 +Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00256100 -0.00218800 -1.46539900 0.00000000 +C 1.14897474 6.67857310 26.78515747 T 2 -0.03185400 0.00208700 -0.03698500 -0.03185400 0.00208700 -0.03698500 0.00000000 +C 2.47170240 6.46114255 26.75060410 T 2 0.03194100 -0.00664900 -0.01283200 0.03194100 -0.00664900 -0.01283200 0.00000000 +H 0.71635629 7.67849947 26.64489240 T 2 -0.00327400 -0.02451700 0.00830200 -0.00327400 -0.02451700 0.00830200 0.00000000 +H -0.65990562 6.02159972 26.98570375 T 2 0.00758600 0.01146900 0.02180500 0.00758600 0.01146900 0.02180500 0.00000000 +H 2.89604707 5.46443153 26.90027448 T 2 -0.00476700 0.01783700 -0.00925300 -0.00476700 0.01783700 -0.00925300 0.00000000 +H 3.14610890 7.30056523 26.57436234 T 2 0.00012500 -0.00951400 0.02347400 0.00012500 -0.00951400 0.02347400 0.00000000 +O 0.24148164 5.65543658 26.99515887 T 2 0.00260400 -0.00025000 -0.03568100 0.00260400 -0.00025000 -0.03568100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_87_9841_0_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_87_9841_0_111-1.xyz new file mode 100644 index 000000000..b60066b21 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_87_9841_0_111-1.xyz @@ -0,0 +1,680 @@ +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-528.43061377 energy=-528.43061377 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-528.42138219 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.08962900 0.12345100 1.35950200 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.60306400 0.03697900 -0.62203100 0.00000000 +Nb 10.23201374 2.58400086 17.82955955 T 1 0.01750400 0.00045600 0.00858100 0.01750400 0.00045600 0.00858100 0.00000000 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00309000 -0.09736100 -0.11319200 0.00000000 +Nb 2.67565554 1.24857447 17.85918485 T 1 -0.01271300 -0.02240400 -0.00484300 -0.01271300 -0.02240400 -0.00484300 0.00000000 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00118200 0.00160800 -0.62473800 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.06094900 0.10314000 1.32649400 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.52316800 0.00393900 -0.12027800 0.00000000 +Nb 10.35866819 4.57639052 16.06861959 T 1 0.01190200 -0.03324700 0.00657200 0.01190200 -0.03324700 0.00657200 0.00000000 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00362900 0.53366500 -0.61810800 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.01245100 -0.43664000 -0.26940100 0.00000000 +Nb 2.60941798 6.46553046 16.05112924 T 1 -0.01537900 0.00539400 -0.00273900 -0.01537900 0.00539400 -0.00273900 0.00000000 +Si 2.61960603 3.66893613 16.75060602 T 1 -0.01204300 -0.00830200 0.00251000 -0.01204300 -0.00830200 0.00251000 0.00000000 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.01639200 -0.04608600 0.05113300 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01152700 -0.09266900 -0.12481500 0.00000000 +Ge 0.01290708 0.00119797 16.87120553 T 1 -0.00013400 0.00261900 0.01156000 -0.00013400 0.00261900 0.01156000 0.00000000 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 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15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.57965400 -0.01985600 -0.59978800 0.00000000 +Nb 5.01536714 9.95040611 17.76105598 T 1 0.03798500 -0.00295200 0.00125900 0.03798500 -0.00295200 0.00125900 0.00000000 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 -0.03630900 -0.21232800 -0.12776400 0.00000000 +Nb 7.85255192 8.49195000 17.75722480 T 1 -0.03108300 -0.00587500 -0.00456300 -0.03108300 -0.00587500 -0.00456300 0.00000000 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 -0.01297700 -0.08317600 -0.56413300 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.00811900 0.09632600 1.34552000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.56170500 0.01868600 -0.45306300 0.00000000 +Nb 5.17419997 11.87515061 16.04690572 T 1 0.01130500 0.02703500 -0.02940100 0.01130500 0.02703500 -0.02940100 0.00000000 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00743100 0.53830900 -0.65808700 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 -0.02428700 -0.46210000 -0.30606000 0.00000000 +Nb 7.77518101 13.79036522 16.05102075 T 1 0.00569500 0.01393300 -0.00277400 0.00569500 0.01393300 -0.00277400 0.00000000 +Si 7.77531149 10.98129052 16.78158865 T 1 0.00057300 -0.01687900 0.00212900 0.00057300 -0.01687900 0.00212900 0.00000000 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.01605500 0.02152800 0.06602000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01753600 -0.13728300 -0.14724000 0.00000000 +Ge 5.20321586 7.33944497 16.89792843 T 1 -0.00792900 0.00423200 0.00277800 -0.00792900 0.00423200 0.00277800 0.00000000 +C 1.55566333 2.15699685 19.33685568 T 2 0.00530900 -0.02090200 0.01558100 0.00530900 -0.02090200 0.01558100 0.00000000 +O 0.69869944 2.80485885 19.96261377 T 2 -0.01578600 -0.04116100 -0.00516700 -0.01578600 -0.04116100 -0.00516700 0.00000000 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-528.19361869 energy=-528.19361869 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.31712565 2.56885133 17.84758386 T 1 0.01041000 -0.01680600 0.03504800 0.01041000 -0.01680600 0.03504800 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.66791571 1.21022988 17.89285886 T 1 0.07053200 -0.00708700 -0.07868300 0.07053200 -0.00708700 -0.07868300 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36732939 4.56291806 16.07448693 T 1 -0.01073300 -0.01219500 0.01074000 -0.01073300 -0.01219500 0.01074000 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.60289973 6.46286550 16.04876484 T 1 0.00191100 0.00673100 -0.00322200 0.00191100 0.00673100 -0.00322200 +Si 2.58477086 3.64942791 16.77201772 T 1 0.01416600 -0.00361300 -0.00416500 0.01416600 -0.00361300 -0.00416500 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00794445 0.00192570 16.88463669 T 1 0.00614300 0.00238300 -0.01827800 0.00614300 0.00238300 -0.01827800 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.25524055 9.95209489 17.74641395 T 1 -0.01081400 -0.00389500 -0.00399700 -0.01081400 -0.00389500 -0.00399700 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.64627790 8.48497904 17.73899463 T 1 0.00270500 0.00814900 0.00384300 0.00270500 0.00814900 0.00384300 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36480290 11.88704191 16.04754498 T 1 -0.00284400 -0.00151600 -0.00331500 -0.00284400 -0.00151600 -0.00331500 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.60071712 13.78365165 16.05313844 T 1 0.00067900 -0.01429600 -0.00963300 0.00067900 -0.01429600 -0.00963300 +Si 2.59025230 10.98034236 16.78661926 T 1 0.00311000 -0.00727300 -0.00243500 0.00311000 -0.00727300 -0.00243500 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00821341 7.33878957 16.89171729 T 1 0.00045600 0.01291800 0.00476400 0.00045600 0.01291800 0.00476400 +Nb 9.05220127 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.01725543 2.63433307 17.76767202 T 1 0.03505500 0.00097100 -0.02441200 0.03505500 0.00097100 -0.02441200 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.83906779 1.14660832 17.71668740 T 1 0.01863100 -0.00434400 0.00322500 0.01863100 -0.00434400 0.00322500 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.18643931 4.55220279 16.05835087 T 1 0.00213600 0.01258000 -0.01060500 0.00213600 0.01258000 -0.01060500 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78901576 6.47583977 16.04126294 T 1 0.00338400 0.00166600 0.00218200 0.00338400 0.00166600 0.00218200 +Si 7.81692185 3.64815852 16.77973398 T 1 0.00506800 0.01342000 -0.00476800 0.00506800 0.01342000 -0.00476800 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.16848878 0.00958233 16.89167419 T 1 0.01556600 -0.00928000 -0.00895300 0.01556600 -0.00928000 -0.00895300 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.09147095 9.95062085 17.75064061 T 1 -0.00522000 -0.00228700 0.00443400 -0.00522000 -0.00228700 0.00443400 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81878866 8.48814728 17.75562533 T 1 0.00010600 0.00259000 -0.00314200 0.00010600 0.00259000 -0.00314200 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17579621 11.88535794 16.04476235 T 1 0.00003500 -0.00728000 -0.00530400 0.00003500 -0.00728000 -0.00530400 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77489368 13.79668330 16.05077654 T 1 0.00445300 -0.00967600 -0.00674700 0.00445300 -0.00967600 -0.00674700 +Si 7.77428913 10.97449816 16.78721813 T 1 0.00795100 -0.00175100 -0.00590300 0.00795100 -0.00175100 -0.00590300 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19640680 7.33624688 16.89489272 T 1 -0.00469300 0.01115500 0.00228500 -0.00469300 0.01115500 0.00228500 +C 1.63214657 1.89750470 19.57632342 T 2 -0.03190700 0.02900200 -0.20634700 -0.03190700 0.02900200 -0.20634700 +O 0.99616275 2.38207444 20.48365387 T 2 -0.16149100 0.05777300 -0.30898200 -0.16149100 0.05777300 -0.30898200 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-527.87123732 energy=-527.87123732 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.29886545 2.60869603 17.80925900 T 1 0.00413400 -0.03219600 0.04685700 0.00413400 -0.03219600 0.04685700 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.53903263 1.27296850 17.99785995 T 1 0.09434800 -0.03784800 -0.08012000 0.09434800 -0.03784800 -0.08012000 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.35828926 4.57220193 16.06031395 T 1 0.00947100 -0.00022000 0.01582900 0.00947100 -0.00022000 0.01582900 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.60152283 6.47100393 16.04388790 T 1 -0.00260700 -0.00636500 0.00427300 -0.00260700 -0.00636500 0.00427300 +Si 2.57775238 3.65211483 16.78656350 T 1 -0.02183700 0.00817300 0.00114600 -0.02183700 0.00817300 0.00114600 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00854107 0.01005425 16.89626338 T 1 -0.00677600 0.00881200 0.00728900 -0.00677600 0.00881200 0.00728900 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26740963 9.95472815 17.74504511 T 1 -0.01301300 0.00154500 0.00287800 -0.01301300 0.00154500 0.00287800 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.63805503 8.48632206 17.74219505 T 1 0.00990900 0.00045400 -0.00711200 0.00990900 0.00045400 -0.00711200 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36694595 11.88970946 16.04579386 T 1 -0.00344300 -0.00525100 0.00143400 -0.00344300 -0.00525100 0.00143400 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59027054 13.80735223 16.06087519 T 1 0.00652700 -0.01923600 -0.01779700 0.00652700 -0.01923600 -0.01779700 +Si 2.58774257 10.98235148 16.78580411 T 1 0.00261600 -0.00446200 0.00126600 0.00261600 -0.00446200 0.00126600 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00541383 7.34282704 16.89373239 T 1 -0.00088000 0.00115400 -0.00125000 -0.00088000 0.00115400 -0.00125000 +Nb 9.05220127 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 4.97524991 2.63198237 17.76236264 T 1 -0.04912200 0.00490500 0.01967100 -0.04912200 0.00490500 0.01967100 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.80216188 1.14564448 17.71700580 T 1 0.01180700 -0.00698200 -0.01972800 0.01180700 -0.00698200 -0.01972800 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.18256122 4.55444700 16.05916091 T 1 -0.00423200 -0.00160800 -0.00497100 -0.00423200 -0.00160800 -0.00497100 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78798101 6.47683607 16.04373684 T 1 -0.00057400 0.00899800 -0.00095400 -0.00057400 0.00899800 -0.00095400 +Si 7.79792963 3.64920439 16.77771596 T 1 0.03364100 0.00209200 0.00253700 0.03364100 0.00209200 0.00253700 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.15838466 0.01958405 16.90389175 T 1 -0.01471500 -0.00481900 -0.00211400 -0.01471500 -0.00481900 -0.00211400 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.09030488 9.95393208 17.74575852 T 1 -0.00057100 -0.00322700 0.00897400 -0.00057100 -0.00322700 0.00897400 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81681869 8.49133010 17.75575047 T 1 0.00704900 0.00082100 0.00228700 0.00704900 0.00082100 0.00228700 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17342171 11.89591017 16.05009607 T 1 -0.00445600 -0.00827800 -0.00231700 -0.00445600 -0.00827800 -0.00231700 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77681499 13.80296921 16.05139645 T 1 0.00049900 -0.00976000 -0.00681500 0.00049900 -0.00976000 -0.00681500 +Si 7.77312411 10.97530286 16.78687954 T 1 0.00591300 -0.00523900 -0.00087300 0.00591300 -0.00523900 -0.00087300 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19551657 7.33846131 16.89451569 T 1 -0.00290600 0.00506300 0.00062700 -0.00290600 0.00506300 0.00062700 +C 1.67998422 1.90533421 19.89479231 T 2 0.03041800 -0.01376000 -0.51499600 0.03041800 -0.01376000 -0.51499600 +O 1.25314214 2.31529707 20.93294086 T 2 0.07450400 -0.10480500 -0.48059500 0.07450400 -0.10480500 -0.48059500 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-527.31800727 energy=-527.31800727 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.28597639 2.62927221 17.79017154 T 1 0.03362900 -0.01067800 0.08406500 0.03362900 -0.01067800 0.08406500 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.47747676 1.28964650 18.03155541 T 1 -0.15922100 0.14831100 0.37403800 -0.15922100 0.14831100 0.37403800 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.35734691 4.57167259 16.05150578 T 1 -0.00144500 0.03260600 -0.00932100 -0.00144500 0.03260600 -0.00932100 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59887735 6.47364943 16.04346361 T 1 -0.00196900 -0.00122100 -0.00381500 -0.00196900 -0.00122100 -0.00381500 +Si 2.57784296 3.64434179 16.79514512 T 1 -0.01681300 -0.00755600 0.03236900 -0.01681300 -0.00755600 0.03236900 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00880270 0.01554562 16.90074423 T 1 0.01413400 0.00827900 0.01653600 0.01413400 0.00827900 0.01653600 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26852405 9.95590051 17.74394619 T 1 -0.00909600 0.00644200 0.00411500 -0.00909600 0.00644200 0.00411500 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.63030557 8.48854417 17.74247683 T 1 0.00497700 -0.00892700 -0.00071900 0.00497700 -0.00892700 -0.00071900 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36810051 11.89221181 16.04620954 T 1 0.00121100 -0.00226900 0.00146800 0.00121100 -0.00226900 0.00146800 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.58715700 13.82040202 16.07176318 T 1 -0.00979900 0.03811100 0.02576200 -0.00979900 0.03811100 0.02576200 +Si 2.58866082 10.98313146 16.78397973 T 1 -0.00255100 0.00512600 0.00215700 -0.00255100 0.00512600 0.00215700 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00433583 7.34261353 16.89509561 T 1 -0.00223500 0.00054900 -0.00202700 -0.00223500 0.00054900 -0.00202700 +Nb 9.05220127 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 4.99745164 2.62515556 17.74751760 T 1 -0.10575100 -0.00101600 0.01229900 -0.10575100 -0.00101600 0.01229900 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.79091381 1.14621056 17.72771197 T 1 -0.00542200 -0.02665800 -0.02276600 -0.00542200 -0.02665800 -0.02276600 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17907769 4.55897146 16.05396074 T 1 0.00063700 -0.00992700 0.01623500 0.00063700 -0.00992700 0.01623500 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78694130 6.47545380 16.04569602 T 1 0.00023500 0.00735600 -0.00095900 0.00023500 0.00735600 -0.00095900 +Si 7.78019963 3.64637749 16.78096730 T 1 0.01405600 -0.00060400 -0.00222100 0.01405600 -0.00060400 -0.00222100 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.16753739 0.01560787 16.90196723 T 1 -0.01527900 0.00674900 0.00707600 -0.01527900 0.00674900 0.00707600 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.08852134 9.95562555 17.74328972 T 1 -0.00388200 0.00414400 0.00293000 -0.00388200 0.00414400 0.00293000 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81428366 8.49248136 17.75391660 T 1 0.00643300 -0.00211400 0.01008300 0.00643300 -0.00211400 0.01008300 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17429445 11.89719289 16.04987874 T 1 -0.00278300 0.00296900 0.00430600 -0.00278300 0.00296900 0.00430600 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78141399 13.80440039 16.05052592 T 1 -0.00296900 0.01219300 0.00891400 -0.00296900 0.01219300 0.00891400 +Si 7.77353304 10.97632132 16.78566412 T 1 0.00065000 -0.00496100 0.00152600 0.00065000 -0.00496100 0.00152600 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19298380 7.34050489 16.89476176 T 1 0.00439700 -0.00122400 -0.00122400 0.00439700 -0.00122400 -0.00122400 +C 1.63753192 1.92907066 20.25746863 T 2 0.15663600 -0.07164900 -1.00280200 0.15663600 -0.07164900 -1.00280200 +O 1.21171804 2.38947841 21.26148530 T 2 0.32529300 -0.34385000 -0.73830400 0.32529300 -0.34385000 -0.73830400 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-526.76444376 energy=-526.76444376 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.27231837 2.63080579 17.76438361 T 1 0.00914700 0.00062300 0.02134200 0.00914700 0.00062300 0.02134200 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.53300631 1.23657313 17.90612038 T 1 -0.08581700 0.07196700 0.15977100 -0.08581700 0.07196700 0.15977100 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.35926828 4.56573058 16.04700894 T 1 -0.00298800 0.00753900 -0.00238600 -0.00298800 0.00753900 -0.00238600 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59914791 6.47383186 16.04484438 T 1 -0.00003500 -0.00012200 -0.00199300 -0.00003500 -0.00012200 -0.00199300 +Si 2.58367385 3.64372273 16.78770978 T 1 -0.00849600 -0.00260700 0.01345200 -0.00849600 -0.00260700 0.01345200 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00595605 0.01187564 16.89539199 T 1 0.00254700 0.00629900 0.00818600 0.00254700 0.00629900 0.00818600 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26836692 9.95518722 17.74303143 T 1 -0.00742500 0.00578700 0.00196800 -0.00742500 0.00578700 0.00196800 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62958393 8.48925102 17.74415336 T 1 0.00269100 -0.00526700 0.00240300 0.00269100 -0.00526700 0.00240300 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36728856 11.89160771 16.04655209 T 1 0.00102700 -0.00354900 0.00198300 0.00102700 -0.00354900 0.00198300 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59075415 13.81734981 16.06771451 T 1 -0.00649200 0.02323500 0.02280700 -0.00649200 0.02323500 0.02280700 +Si 2.58921636 10.98172713 16.78343184 T 1 -0.00162900 0.00438100 -0.00127700 -0.00162900 0.00438100 -0.00127700 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00494361 7.34113842 16.89475150 T 1 -0.00008100 0.00271700 0.00015200 -0.00008100 0.00271700 0.00015200 +Nb 9.05220127 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.03350957 2.62564440 17.74193864 T 1 -0.05001400 -0.00144300 0.00560600 -0.05001400 -0.00144300 0.00560600 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.79541175 1.15082925 17.73755442 T 1 -0.00501400 -0.00693900 -0.00292400 -0.00501400 -0.00693900 -0.00292400 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17908335 4.55945048 16.05026508 T 1 0.00417000 0.00175500 0.00267700 0.00417000 0.00175500 0.00267700 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78619214 6.47263618 16.04769481 T 1 0.00077200 -0.00147800 0.00065900 0.00077200 -0.00147800 0.00065900 +Si 7.77718550 3.64570392 16.78170068 T 1 0.00685100 -0.00277600 -0.00082400 0.00685100 -0.00277600 -0.00082400 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.17196499 0.01318418 16.89877319 T 1 -0.01516800 0.00799400 0.00458300 -0.01516800 0.00799400 0.00458300 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.08649980 9.95556629 17.74294915 T 1 -0.00549400 0.00430400 0.00255000 -0.00549400 0.00430400 0.00255000 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81337366 8.49205657 17.75107315 T 1 0.00443800 -0.00343800 0.00446000 0.00443800 -0.00343800 0.00446000 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17606384 11.89490646 16.04890979 T 1 -0.00124700 0.00270100 0.00334900 -0.00124700 0.00270100 0.00334900 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78200348 13.80469746 16.04982177 T 1 -0.00071700 0.00576600 0.00025500 -0.00071700 0.00576600 0.00025500 +Si 7.77445077 10.97782406 16.78523936 T 1 0.00036000 -0.00030500 -0.00015600 0.00036000 -0.00030500 -0.00015600 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19243887 7.34048619 16.89504279 T 1 0.00329800 0.00002800 -0.00144000 0.00329800 0.00002800 -0.00144000 +C 1.58056892 1.95421860 20.59022181 T 2 0.11573900 -0.07963700 -0.59801200 0.11573900 -0.07963700 -0.59801200 +O 1.10707990 2.49885396 21.50706355 T 2 0.17345700 -0.19592800 -0.39561200 0.17345700 -0.19592800 -0.39561200 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-526.52207229 energy=-526.52207229 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26286837 2.62712736 17.75229555 T 1 -0.00227900 -0.00359500 0.00246900 -0.00227900 -0.00359500 0.00246900 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.58093176 1.19306978 17.81265476 T 1 -0.00932600 0.01308700 0.01995600 -0.00932600 0.01308700 0.01995600 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36155391 4.55978450 16.04680268 T 1 -0.00023500 -0.00053900 -0.00107700 -0.00023500 -0.00053900 -0.00107700 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59935041 6.47296290 16.04613910 T 1 0.00220100 0.00094500 -0.00012600 0.00220100 0.00094500 -0.00012600 +Si 2.58726899 3.64537249 16.78363938 T 1 -0.00184700 -0.00096100 0.00454800 -0.00184700 -0.00096100 0.00454800 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00418551 0.00893262 16.89379052 T 1 -0.00147200 0.00339500 0.00503900 -0.00147200 0.00339500 0.00503900 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26701525 9.95405875 17.74265321 T 1 -0.00958500 0.00596100 0.00389700 -0.00958500 0.00596100 0.00389700 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62879123 8.49065950 17.74525480 T 1 0.00268300 -0.00693200 0.00361400 0.00268300 -0.00693200 0.00361400 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36600098 11.89042906 16.04713810 T 1 0.00057800 -0.00121700 0.00070700 0.00057800 -0.00121700 0.00070700 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59450221 13.81207372 16.05882184 T 1 0.00005700 0.00241900 -0.00176800 0.00005700 0.00241900 -0.00176800 +Si 2.58972856 10.98032513 16.78368244 T 1 -0.00060000 0.00674500 -0.00336200 -0.00060000 0.00674500 -0.00336200 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00536847 7.34045527 16.89487651 T 1 0.00128200 -0.00398400 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0.00222600 -0.00125200 0.00345700 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78561145 6.47152672 16.04792696 T 1 0.00316600 -0.00245700 0.00113500 0.00316600 -0.00245700 0.00113500 +Si 7.77560570 3.64543421 16.78280129 T 1 0.00184300 -0.00079300 -0.00045800 0.00184300 -0.00079300 -0.00045800 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18024007 0.00931030 16.89599509 T 1 -0.00337000 0.00243400 0.00243100 -0.00337000 0.00243400 0.00243100 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 +Nb 7.78289591 13.80479142 16.04817336 T 1 -0.00176500 0.00373500 0.00192600 -0.00176500 0.00373500 0.00192600 +Si 7.77521499 10.97890299 16.78483236 T 1 -0.00177200 0.00298400 -0.00178600 -0.00177200 0.00298400 -0.00178600 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19175391 7.34034934 16.89512388 T 1 0.00042300 -0.00209000 -0.00185200 0.00042300 -0.00209000 -0.00185200 +C 1.52088814 1.99208411 20.92890158 T 2 0.05943500 -0.06477300 -0.23171500 0.05943500 -0.06477300 -0.23171500 +O 1.00455956 2.61292727 21.75710827 T 2 0.08145300 -0.07513600 -0.13531900 0.08145300 -0.07513600 -0.13531900 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-526.43286138 energy=-526.43286138 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26088350 2.62336652 17.74726311 T 1 -0.00072100 0.00473200 -0.00001000 -0.00072100 0.00473200 -0.00001000 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.61055603 1.17256286 17.77388896 T 1 0.00193100 -0.00202100 0.00121900 0.00193100 -0.00202100 0.00121900 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36384821 4.55661104 16.04766759 T 1 0.00050700 0.00160900 -0.00483700 0.00050700 0.00160900 -0.00483700 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59965948 6.47209993 16.04682275 T 1 0.00115800 0.00128700 0.00112200 0.00115800 0.00128700 0.00112200 +Si 2.59032335 3.64529550 16.78363939 T 1 -0.00032700 0.00132500 0.00036300 -0.00032700 0.00132500 0.00036300 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00554978 0.00725661 16.89388610 T 1 -0.00065600 0.00035800 0.00326500 -0.00065600 0.00035800 0.00326500 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26475438 9.95360378 17.74321885 T 1 -0.00846000 0.00178400 0.00343300 -0.00846000 0.00178400 0.00343300 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62926776 8.49057269 17.74594629 T 1 0.00216300 -0.00332600 0.00282900 0.00216300 -0.00332600 0.00282900 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36564312 11.88961839 16.04761746 T 1 -0.00039900 -0.00157800 0.00069900 -0.00039900 -0.00157800 0.00069900 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59772510 13.80883757 16.05287242 T 1 0.00020800 -0.00331200 -0.00760500 0.00020800 -0.00331200 -0.00760500 +Si 2.59080324 10.97973395 16.78355656 T 1 -0.00255200 0.00190500 -0.00118600 -0.00255200 0.00190500 -0.00118600 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00579265 7.33962045 16.89468348 T 1 0.00208000 -0.00127800 -0.00029000 0.00208000 -0.00127800 -0.00029000 +Nb 9.05220127 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.07822298 2.62230922 17.73961163 T 1 -0.00296400 0.00402200 0.00622000 -0.00296400 0.00402200 0.00622000 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.80876128 1.15633990 17.74637011 T 1 0.00375000 -0.00362100 0.01004900 0.00375000 -0.00362100 0.01004900 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.18017783 4.55749876 16.04704427 T 1 0.00210000 -0.00031100 -0.00019600 0.00210000 -0.00031100 -0.00019600 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78556043 6.47128631 16.04743552 T 1 0.00136500 -0.00144200 0.00346300 0.00136500 -0.00144200 0.00346300 +Si 7.77553812 3.64538018 16.78352483 T 1 0.00114000 0.00068800 -0.00207200 0.00114000 0.00068800 -0.00207200 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18620488 0.00688429 16.89499737 T 1 -0.00047700 0.00034100 0.00044400 -0.00047700 0.00034100 0.00044400 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.08074675 9.95386270 17.74385482 T 1 -0.00844800 0.00108300 0.00248800 -0.00844800 0.00108300 0.00248800 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81404731 8.49096709 17.74750474 T 1 0.00195700 -0.00207100 -0.00026100 0.00195700 -0.00207100 -0.00026100 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17905328 11.88985283 16.04779032 T 1 0.00151400 0.00238400 0.00243900 0.00151400 0.00238400 0.00243900 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78445016 13.80493142 16.04766901 T 1 -0.00105700 -0.00063600 -0.00222800 -0.00105700 -0.00063600 -0.00222800 +Si 7.77596079 10.97927079 16.78421256 T 1 -0.00088200 -0.00090100 -0.00043400 -0.00088200 -0.00090100 -0.00043400 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19168619 7.33986763 16.89491485 T 1 0.00110000 -0.00006200 0.00013200 0.00110000 -0.00006200 0.00013200 +C 1.48260543 2.05175670 21.28182932 T 2 0.01521300 -0.03147700 -0.08209600 0.01521300 -0.03147700 -0.08209600 +O 0.90662922 2.71555303 22.02748506 T 2 0.01182000 -0.01475900 -0.04905000 0.01182000 -0.01475900 -0.04905000 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-526.39814558 energy=-526.39814558 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26188363 2.62152612 17.74523947 T 1 -0.00371900 -0.00049400 0.00049700 -0.00371900 -0.00049400 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2.59016852 3.64478940 16.78399960 T 1 0.00106000 0.00102600 0.00073100 0.00106000 0.00102600 0.00073100 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.00623051 0.00643626 16.89443990 T 1 -0.00082700 -0.00135300 0.00098400 -0.00082700 -0.00135300 0.00098400 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26456238 9.95340168 17.74363440 T 1 -0.00594800 0.00052000 0.00188500 -0.00594800 0.00052000 0.00188500 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62829329 8.49064446 17.74593116 T 1 0.00172500 -0.00226600 0.00340500 0.00172500 -0.00226600 0.00340500 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36545840 11.88912472 16.04774672 T 1 -0.00110300 -0.00067100 0.00045400 -0.00110300 -0.00067100 0.00045400 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.59862576 13.80702611 16.04984480 T 1 0.00082100 -0.00392900 -0.00425100 0.00082100 -0.00392900 -0.00425100 +Si 2.59079446 10.97926488 16.78383335 T 1 -0.00211100 0.00275000 -0.00107600 -0.00211100 0.00275000 -0.00107600 +Si 2.59285998 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge -0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.08009894 9.95364160 17.74413470 T 1 -0.00682700 -0.00037900 0.00050900 -0.00682700 -0.00037900 0.00050900 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81321153 8.49065305 17.74700684 T 1 0.00309500 -0.00065900 0.00006000 0.00309500 -0.00065900 0.00006000 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17939533 11.88911537 16.04756873 T 1 0.00008300 0.00001300 0.00169900 0.00008300 0.00001300 0.00169900 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 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-8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-526.38312644 energy=-526.38312644 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.26079354 2.62080092 17.74417177 T 1 -0.00530600 -0.00206900 0.00016500 -0.00530600 -0.00206900 0.00016500 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62741136 1.16004065 17.75275187 T 1 0.00419700 0.00411000 -0.00136500 0.00419700 0.00411000 -0.00136500 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 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T 1 -0.00163000 -0.00163200 0.00177800 -0.00163000 -0.00163200 0.00177800 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81636117 1.15701278 17.74746168 T 1 0.00306900 0.00142200 0.00058100 0.00306900 0.00142200 0.00058100 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17967733 4.55582059 16.04722643 T 1 0.00103300 -0.00244200 0.00152300 0.00103300 -0.00244200 0.00152300 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78521098 6.47122105 16.04739874 T 1 0.00110300 -0.00110200 -0.00024400 0.00110300 -0.00110200 -0.00024400 +Si 7.77560070 3.64576079 16.78375644 T 1 -0.00003600 -0.00352300 0.00068000 -0.00003600 -0.00352300 0.00068000 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19049867 0.00494434 16.89454984 T 1 0.00124500 0.00118400 0.00011600 0.00124500 0.00118400 0.00011600 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.07923057 9.95318303 17.74385598 T 1 -0.00767100 -0.00001700 0.00189500 -0.00767100 -0.00001700 0.00189500 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81362195 8.49053286 17.74652022 T 1 0.00359700 0.00046700 0.00052000 0.00359700 0.00046700 0.00052000 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 5.17946845 11.88883509 16.04760992 T 1 -0.00001200 -0.00041400 0.00105600 -0.00001200 -0.00041400 0.00105600 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.78559215 13.80490332 16.04738012 T 1 -0.00020700 0.00388700 0.00185600 -0.00020700 0.00388700 0.00185600 +Si 7.77617310 10.97932417 16.78418891 T 1 -0.00105500 -0.00126900 -0.00094100 -0.00105500 -0.00126900 -0.00094100 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.19130341 7.33927581 16.89490898 T 1 0.00173400 0.00101200 -0.00029300 0.00173400 0.00101200 -0.00029300 +C 1.48891618 2.15312309 21.98538498 T 2 0.00394800 -0.01367900 -0.01962700 0.00394800 -0.01367900 -0.01962700 +O 0.77911343 2.75576699 22.65909580 T 2 0.02454500 0.00704000 0.00140900 0.02454500 0.00704000 0.00140900 +66 +Lattice="10.371439933776855 0.0 6.350675579455624e-16 -8.98121104193233e-16 14.667430877685547 8.98121104193233e-16 0.0 0.0 29.334861755371094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-526.36971024 energy=-526.36971024 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-526.36337471 pbc="T T T" +Nb 3.86648130 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.05379500 0.11492800 1.36268200 0.00000000 +Nb 3.86648130 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.58159200 -0.01500600 -0.60491200 0.00000000 +Nb 10.23120170 2.61996463 17.74756527 T 1 0.01785900 -0.00974700 0.01060500 0.01785900 -0.00974700 0.01060500 0.00000000 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 -0.01889900 -0.14444900 -0.05088900 0.00000000 +Nb 2.65138365 1.16012590 17.74626040 T 1 -0.01785400 0.00004400 0.00663300 -0.01785400 0.00004400 0.00663300 0.00000000 +Nb 2.59285998 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.01324400 -0.07111600 -0.45931300 0.00000000 +Nb 1.31923878 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.03288700 0.09438400 1.32393200 0.00000000 +Nb 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.54195300 0.01849300 -0.45720900 0.00000000 +Nb 10.36375728 4.55189406 16.05110681 T 1 0.00215300 0.02814800 -0.02959200 0.00215300 0.02814800 -0.02959200 0.00000000 +Nb -0.00000000 0.90058619 12.39177322 F 0 0.00000000 0.00000000 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2.61979768 17.74211943 T 1 -0.00645100 -0.01252100 0.00691700 -0.00645100 -0.01252100 0.00691700 0.00000000 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 -0.01842300 -0.13701200 -0.06405800 0.00000000 +Nb 7.83683313 1.15800487 17.75453640 T 1 -0.01590800 0.00659800 -0.00751000 -0.01590800 0.00659800 -0.00751000 0.00000000 +Nb 7.77858019 4.59970045 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.01438400 -0.06765400 -0.45379300 0.00000000 +Nb 6.50495911 5.50028658 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.02998300 0.09298600 1.32728700 0.00000000 +Nb 6.50495911 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.55423500 0.00628200 -0.48187200 0.00000000 +Nb 5.17976545 4.55506405 16.04908162 T 1 0.00476800 0.02324600 -0.02210000 0.00476800 0.02324600 -0.02210000 0.00000000 +Nb 5.18571997 0.90058619 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00836400 0.55887600 -0.66565500 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 -0.01579500 -0.44858100 -0.32592600 0.00000000 +Nb 7.79237979 6.47156149 16.04919909 T 1 -0.00314900 -0.00832700 -0.00904000 -0.00314900 -0.00832700 -0.00904000 0.00000000 +Si 7.77420670 3.64760838 16.78369988 T 1 -0.00305100 -0.01435900 0.00195800 -0.00305100 -0.01435900 0.00195800 0.00000000 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.01586900 0.02312900 0.06683100 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01557900 -0.14772700 -0.15155900 0.00000000 +Ge 5.19615043 0.00222466 16.89470490 T 1 -0.00462700 0.01328100 0.00229200 -0.00462700 0.01328100 0.00229200 0.00000000 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.05727000 0.12338400 1.36057100 0.00000000 +Nb 9.05220127 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.57015000 -0.01481000 -0.61890500 0.00000000 +Nb 5.01497632 9.95243670 17.75207808 T 1 0.04012900 -0.00596100 0.00670200 0.04012900 -0.00596100 0.00670200 0.00000000 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 -0.02609700 -0.13412500 -0.06673500 0.00000000 +Nb 7.85026659 8.49149869 17.75023023 T 1 -0.04347700 0.00673900 -0.00513700 -0.04347700 0.00673900 -0.00513700 0.00000000 +Nb 7.77858019 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.01618000 -0.05457500 -0.44745600 0.00000000 +Nb 6.50495911 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.03804700 0.09494000 1.32272700 0.00000000 +Nb 6.50495911 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.54881400 0.01433500 -0.45453800 0.00000000 +Nb 5.17627903 11.88651334 16.05271528 T 1 0.00298800 0.00550100 -0.01990300 0.00298800 0.00550100 -0.01990300 0.00000000 +Nb 5.18571997 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00666300 0.56722500 -0.67194900 0.00000000 +Nb 7.77858019 10.06773090 12.35951710 F 0 0.00000000 0.00000000 0.00000000 -0.02873100 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.62306049 energy=-61.62306049 pbc="T T T" +Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 2.56553942 2.82904661 14.85889590 T 1 0.01632200 0.00322700 -0.01326100 0.01632200 0.00322700 -0.01326100 +Ca 0.16094563 11.43983921 13.09611688 T 1 0.01335000 -0.01545800 0.00940700 0.01335000 -0.01545800 0.00940700 +Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 2.73707794 7.98121696 14.84189941 T 1 -0.29036000 0.21040500 -0.03174900 -0.29036000 0.21040500 -0.03174900 +Ca -0.03297482 5.37657226 13.09296004 T 1 0.01967800 0.00743100 0.00774000 0.01967800 0.00743100 0.00774000 +Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 10.33298055 8.50425443 14.43356287 T 1 -0.06028200 0.01208900 0.00723500 -0.06028200 0.01208900 0.00723500 +Ca 7.67325743 5.44020180 13.14154071 T 1 0.01084000 -0.02242300 -0.03278300 0.01084000 -0.02242300 -0.03278300 +Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.60431057 4.91944019 14.63623565 T 2 0.09176900 -0.06054700 -0.04747700 0.09176900 -0.06054700 -0.04747700 +C 5.66375887 6.27285996 14.39473093 T 2 0.02096400 -0.02783800 0.02113800 0.02096400 -0.02783800 0.02113800 +H 4.68830115 6.88739414 14.31228346 T 2 -0.03440200 -0.08899400 0.31682700 -0.03440200 -0.08899400 0.31682700 +O 4.41973391 4.17713512 14.79070841 T 2 0.04360900 -0.04251100 0.04401400 0.04360900 -0.04251100 0.04401400 +28 +Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.4056131 energy=-62.4056131 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.4015412 pbc="T T T" +Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.10158400 0.00903000 0.09871800 0.00000000 +Ca 2.40321681 2.90256188 14.90373425 T 1 -0.01171600 -0.00844700 0.00847800 -0.01171600 -0.00844700 0.00847800 0.00000000 +Ca 0.06643946 11.40438971 13.16507950 T 1 -0.00771500 -0.00087900 0.00437600 -0.00771500 -0.00087900 0.00437600 0.00000000 +Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 -0.02003400 -0.12156800 -0.12278800 0.00000000 +Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.04478300 0.00104100 0.04428500 0.00000000 +Ca 2.51473959 7.61257325 14.98182856 T 1 -0.02664200 0.00262800 0.00128900 -0.02664200 0.00262800 0.00128900 0.00000000 +Ca 0.16537741 5.34490173 13.07308920 T 1 0.00885300 -0.00092900 0.00319200 0.00885300 -0.00092900 0.00319200 0.00000000 +Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 -0.03278900 0.08776200 0.01089500 0.00000000 +Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.05258900 0.00885800 0.05615000 0.00000000 +Ca 6.12405657 2.44151585 14.72715496 T 1 0.00156600 -0.00010200 0.00525500 0.00156600 -0.00010200 0.00525500 0.00000000 +Ca 3.89817922 11.36296584 13.08938562 T 1 -0.00040200 -0.00266500 -0.00155800 -0.00040200 -0.00266500 -0.00155800 0.00000000 +Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 0.00000000 0.00000000 -0.08642700 -0.07195900 -0.04399300 0.00000000 +Ca 6.74566841 5.36782789 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.05016500 0.00345300 0.09352500 0.00000000 +Ca 6.18179714 8.23605192 14.72047809 T 1 -0.01395400 -0.01711500 0.00725200 -0.01395400 -0.01711500 0.00725200 0.00000000 +Ca 4.02771633 5.39645902 12.87158612 T 1 -0.00422600 -0.00437900 -0.00989100 -0.00422600 -0.00437900 -0.00989100 0.00000000 +Ca 5.29286385 8.37282991 11.06899315 F 0 0.00000000 0.00000000 0.00000000 -0.06387400 0.12905200 -0.14980200 0.00000000 +Ca 10.61981392 11.37783194 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.11375900 -0.00375100 0.09747800 0.00000000 +Ca 10.08060195 2.39488721 14.48378086 T 1 0.00203000 0.00157200 0.00263600 0.00203000 0.00157200 0.00263600 0.00000000 +Ca 7.79118509 11.37677127 12.80437995 T 1 -0.00192400 -0.00360900 0.00235100 -0.00192400 -0.00360900 0.00235100 0.00000000 +Ca 9.16700935 2.36282587 10.87199360 F 0 0.00000000 0.00000000 0.00000000 -0.06345000 -0.06804200 -0.09961900 0.00000000 +Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.07391600 0.00617900 0.06973900 0.00000000 +Ca 10.17024817 8.32619803 14.45269135 T 1 -0.00144100 -0.00235500 0.00062900 -0.00144100 -0.00235500 0.00062900 0.00000000 +Ca 7.93780219 5.35678803 12.68377912 T 1 -0.00750500 -0.00382100 -0.00369600 -0.00750500 -0.00382100 -0.00369600 0.00000000 +Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 -0.08586500 0.04851300 -0.08901300 0.00000000 +C 4.61057859 5.15894678 15.66616301 T 2 0.00235400 0.00013300 0.02778800 0.00235400 0.00013300 0.02778800 0.00000000 +C 4.69285499 6.40600493 15.43560033 T 2 -0.00017300 0.00366600 -0.00889600 -0.00017300 0.00366600 -0.00889600 0.00000000 +H 2.12628101 5.23447084 14.30949065 T 2 -0.00036500 0.00651000 -0.00382200 -0.00036500 0.00651000 -0.00382200 0.00000000 +O 4.50138607 3.88679622 15.80289140 T 2 -0.02309800 0.00122700 -0.00095900 -0.02309800 0.00122700 -0.00095900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz new file mode 100644 index 000000000..d61dee953 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz @@ -0,0 +1,680 @@ +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-451.47235941 energy=-451.47235941 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-451.51254072 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00662600 -0.00655000 0.07965000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00713300 0.00908100 -0.12176600 0.00000000 +Ga 2.18670736 2.21895051 17.09705516 T 1 0.00800500 -0.00015500 -0.00102000 0.00800500 -0.00015500 -0.00102000 0.00000000 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01532000 0.00771400 0.38345700 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01052400 -0.00629400 -0.17703000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00892000 0.00064800 -0.85285100 0.00000000 +Tc 8.84959022 4.47886105 16.82801964 T 1 0.01750300 -0.01060800 -0.00822200 0.01750300 -0.01060800 -0.00822200 0.00000000 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00696600 0.01262400 -0.91081400 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00399400 0.00156000 0.49128600 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00221000 -0.00446500 -0.07093000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00530000 -0.00004500 -0.05344300 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00333500 -0.00174800 0.49578300 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00373000 0.01211100 0.36931800 0.00000000 +Ti 8.87724401 2.26067214 15.52438480 T 1 -0.01323800 -0.00541200 0.00633400 -0.01323800 -0.00541200 0.00633400 0.00000000 +Ti 2.21815739 4.47960700 15.53714175 T 1 0.01680500 -0.00831100 -0.00171800 0.01680500 -0.00831100 -0.00171800 0.00000000 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.07247200 0.00159600 0.32352100 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00657600 0.00179900 0.07975400 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00692700 0.01162800 -0.11241800 0.00000000 +Ga 2.17955105 6.74281945 17.09376826 T 1 0.00650300 -0.01174100 0.00387200 0.00650300 -0.01174100 0.00387200 0.00000000 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.01545700 0.01246300 0.38365500 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00683800 -0.00555700 -0.18384300 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00804800 -0.01299200 -0.85136800 0.00000000 +Tc 8.88275291 0.03022988 16.81762335 T 1 -0.00851200 -0.00712800 0.00910400 -0.00851200 -0.00712800 0.00910400 0.00000000 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01036200 -0.02291700 -0.90182100 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00401400 0.00097000 0.49079600 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00227500 0.00611100 -0.07010700 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00528300 0.00026700 -0.07077600 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00386500 0.00219700 0.48904100 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00133700 -0.00912800 0.36794300 0.00000000 +Ti 8.87409299 6.69471237 15.52259535 T 1 -0.00510800 0.00514100 0.00336000 -0.00510800 0.00514100 0.00336000 0.00000000 +Ti 2.20668468 0.03234911 15.51581877 T 1 -0.00171800 -0.00159100 0.00940600 -0.00171800 -0.00159100 0.00940600 0.00000000 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00060200 0.00103400 0.34984200 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01814900 -0.00682700 0.07698500 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00287300 0.00840400 -0.13808100 0.00000000 +Ga 6.67934980 2.21923225 17.10706295 T 1 -0.03336200 0.01669900 -0.01342300 -0.03336200 0.01669900 -0.01342300 0.00000000 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.00043700 0.01486400 0.68968100 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01021300 -0.00613000 -0.11198200 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00499400 0.00038000 -0.85373700 0.00000000 +Tc 4.39831081 4.47069402 16.93214431 T 1 0.00101300 0.00621100 -0.02211600 0.00101300 0.00621100 -0.02211600 0.00000000 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02096000 -0.00084200 -0.92560100 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00077700 0.00218600 0.50075400 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00216000 0.00403600 -0.05521700 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00175200 -0.00005800 -0.05436800 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00072400 -0.00178100 0.49627300 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00497200 -0.07155500 0.31355100 0.00000000 +Ti 4.43125232 2.23693500 15.51444061 T 1 -0.00601200 0.00373100 0.00255200 -0.00601200 0.00373100 0.00255200 0.00000000 +Ti 6.65242554 4.47549380 15.53179738 T 1 -0.01088700 0.00566900 -0.00277300 -0.01088700 0.00566900 -0.00277300 0.00000000 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.06254400 -0.00141800 0.31412000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01762900 0.00141800 0.07767500 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00266500 0.01232400 -0.12052300 0.00000000 +Ga 6.68204195 6.73409701 17.10716891 T 1 -0.01817600 -0.00272800 0.00701500 -0.01817600 -0.00272800 0.00701500 0.00000000 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00495400 0.00604600 0.28962800 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01229100 -0.00629800 -0.17394700 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00414700 -0.01279200 -0.85211500 0.00000000 +Tc 4.43186543 0.02959259 16.82586842 T 1 -0.00327300 -0.00323600 -0.01501200 -0.00327300 -0.00323600 -0.01501200 0.00000000 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02896100 -0.01690500 -0.92090100 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00069900 0.00037000 0.49997100 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00212300 -0.00225700 -0.05340100 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00899100 0.00018600 -0.07393200 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00086300 0.00217500 0.48957700 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00386800 0.07429400 0.31820500 0.00000000 +Ti 4.42935688 6.71889572 15.51737511 T 1 -0.00232000 -0.01098400 0.00479600 -0.00232000 -0.01098400 0.00479600 0.00000000 +Ti 6.65553656 0.02914022 15.52082984 T 1 -0.00180500 -0.00245400 0.00810700 -0.00180500 -0.00245400 0.00810700 0.00000000 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00421500 -0.00099900 0.35595800 0.00000000 +O 4.44995784 4.45080432 18.87465475 T 2 0.01867200 0.01654600 0.00407600 0.01867200 0.01654600 0.00407600 0.00000000 +H 3.57614862 4.48810847 19.31021046 T 2 0.00154100 -0.00058200 -0.00979000 0.00154100 -0.00058200 -0.00979000 0.00000000 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-451.40301777 energy=-451.40301777 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.16472100 2.20853915 17.07906982 T 1 -0.00065800 0.01328100 0.00496700 -0.00065800 0.01328100 0.00496700 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.81821634 4.47576429 16.82657708 T 1 -0.00398700 -0.00337300 -0.00725300 -0.00398700 -0.00337300 -0.00725300 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85561769 2.25817360 15.52325391 T 1 -0.00294100 0.00146500 -0.00289100 -0.00294100 0.00146500 -0.00289100 +Ti 2.21555938 4.47760903 15.52012580 T 1 0.00547200 0.00004300 0.01246200 0.00547200 0.00004300 0.01246200 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.16560863 6.74489654 17.08662114 T 1 0.00399300 -0.01269900 -0.00453200 0.00399300 -0.01269900 -0.00453200 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87351313 0.03034392 16.81825077 T 1 -0.00597000 0.00443400 -0.00443500 -0.00597000 0.00443400 -0.00443500 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85444640 6.69606902 15.52655354 T 1 0.00049200 -0.00042800 -0.00219100 0.00049200 -0.00042800 -0.00219100 +Ti 2.19958442 0.02733820 15.51187306 T 1 0.00243000 -0.00047600 0.00554300 0.00243000 -0.00047600 0.00554300 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.66112237 2.22496775 17.10793539 T 1 0.01111700 -0.00800900 -0.00426200 0.01111700 -0.00800900 -0.00426200 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.31763760 4.47570996 16.91235841 T 1 -0.01298200 -0.00056400 -0.00815700 -0.01298200 -0.00056400 -0.00815700 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41289770 2.23673832 15.50792116 T 1 0.00015800 -0.00541300 0.00921500 0.00015800 -0.00541300 0.00921500 +Ti 6.65512093 4.47632141 15.52971452 T 1 -0.00601000 -0.00287200 0.00713700 -0.00601000 -0.00287200 0.00713700 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65198336 6.72515721 17.10844352 T 1 -0.00086700 0.01144300 0.00414100 -0.00086700 0.01144300 0.00414100 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.42378591 0.02603194 16.82145982 T 1 0.00614900 0.00075100 -0.00042200 0.00614900 0.00075100 -0.00042200 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41059329 6.71972195 15.50715879 T 1 -0.00244200 0.00075200 0.00762100 -0.00244200 0.00075200 0.00762100 +Ti 6.64890602 0.02765276 15.52376963 T 1 -0.00281000 0.00154000 -0.00028200 -0.00281000 0.00154000 -0.00028200 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 4.03184878 4.46410549 18.83388627 T 2 0.09691500 -0.00341600 0.05908500 0.09691500 -0.00341600 0.05908500 +H 3.06779288 4.42451312 19.00030456 T 2 0.06794000 0.00908000 0.15847600 0.06794000 0.00908000 0.15847600 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-451.17414146 energy=-451.17414146 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.14678143 2.17298614 17.07983400 T 1 0.00864600 0.02664800 -0.01828200 0.00864600 0.02664800 -0.01828200 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.82779383 4.47473835 16.82693931 T 1 -0.00886000 -0.00482300 0.00952300 -0.00886000 -0.00482300 0.00952300 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85202523 2.25726479 15.52296177 T 1 -0.00317100 0.00378100 -0.00174100 -0.00317100 0.00378100 -0.00174100 +Ti 2.21754596 4.47427504 15.50462204 T 1 0.00172600 -0.00159600 -0.01938300 0.00172600 -0.00159600 -0.01938300 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.15948682 6.76774777 17.08402024 T 1 0.00686700 -0.02693900 -0.01593400 0.00686700 -0.02693900 -0.01593400 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.88662839 0.02894948 16.81555523 T 1 -0.01138800 0.00337300 -0.00408700 -0.01138800 0.00337300 -0.00408700 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.86013925 6.69680454 15.52653002 T 1 -0.01570400 -0.00269400 -0.01021200 -0.01570400 -0.00269400 -0.01021200 +Ti 2.19937406 0.02460800 15.50020136 T 1 0.00307500 -0.00050600 0.00610200 0.00307500 -0.00050600 0.00610200 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.64479047 2.24691458 17.10315034 T 1 0.00791500 -0.01824700 0.00077600 0.00791500 -0.01824700 0.00077600 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.34546060 4.47785552 16.85639775 T 1 -0.05987300 -0.01289800 -0.05572600 -0.05987300 -0.01289800 -0.05572600 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.40932338 2.23610607 15.49898164 T 1 -0.00660900 -0.00493400 0.00343700 -0.00660900 -0.00493400 0.00343700 +Ti 6.67434879 4.47793378 15.51223343 T 1 -0.01583700 -0.00486000 0.00936400 -0.01583700 -0.00486000 0.00936400 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65000017 6.70743470 17.09963169 T 1 0.00414700 0.01608700 0.01231000 0.00414700 0.01608700 0.01231000 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41710008 0.02695722 16.81987136 T 1 0.00241400 -0.01510300 -0.00956300 0.00241400 -0.01510300 -0.00956300 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41337777 6.72077526 15.49909820 T 1 -0.00853300 0.00584900 -0.00627800 -0.00853300 0.00584900 -0.00627800 +Ti 6.64679058 0.03053109 15.53124341 T 1 -0.00121700 -0.00978500 -0.00050500 -0.00121700 -0.00978500 -0.00050500 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 3.77405727 4.46035091 18.71500127 T 2 0.11655300 0.00498400 0.09638200 0.11655300 0.00498400 0.09638200 +H 2.80920003 4.39326605 18.51516712 T 2 -0.00255100 0.02746800 0.56914300 -0.00255100 0.02746800 0.56914300 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.58593085 energy=-450.58593085 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.13982446 2.15294221 17.09218634 T 1 -0.01168700 -0.02678900 -0.04506800 -0.01168700 -0.02678900 -0.04506800 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.84831327 4.47607389 16.83026564 T 1 0.02287300 -0.00648700 0.00711000 0.02287300 -0.00648700 0.00711000 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85512230 2.25296630 15.52343214 T 1 0.00587100 0.01841500 -0.00440100 0.00587100 0.01841500 -0.00440100 +Ti 2.20625923 4.47618452 15.52280628 T 1 0.07914200 -0.00250600 -0.20455200 0.07914200 -0.00250600 -0.20455200 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.15264912 6.78788130 17.09840258 T 1 -0.01193500 -0.00274600 -0.01980500 -0.01193500 -0.00274600 -0.01980500 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.88772830 0.03006607 16.81300766 T 1 0.01239900 -0.00228500 0.00730200 0.01239900 -0.00228500 0.00730200 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.86189608 6.70140406 15.52642518 T 1 0.00129700 -0.01512800 0.00000500 0.00129700 -0.01512800 0.00000500 +Ti 2.19986923 0.02701311 15.49923545 T 1 -0.00652700 -0.01126900 -0.01784500 -0.00652700 -0.01126900 -0.01784500 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63865530 2.26092144 17.09659651 T 1 0.02136400 -0.01113700 0.00955000 0.02136400 -0.01113700 0.00955000 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.39813562 4.48247970 16.89353424 T 1 0.33474700 0.00079100 -0.80947100 0.33474700 0.00079100 -0.80947100 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41751424 2.22992185 15.50187740 T 1 -0.03131000 0.07546600 0.00886700 -0.03131000 0.07546600 0.00886700 +Ti 6.69824170 4.47807528 15.49965047 T 1 -0.04704500 -0.00465900 0.02483200 -0.04704500 -0.00465900 0.02483200 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.64025724 6.69287322 17.09241195 T 1 0.01491600 0.00423800 0.01752100 0.01491600 0.00423800 0.01752100 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41789745 0.02806929 16.82022354 T 1 -0.00380000 -0.00932600 -0.00909600 -0.00380000 -0.00932600 -0.00909600 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41553629 6.72885063 15.50340847 T 1 -0.01711300 -0.06642100 -0.00652400 -0.01711300 -0.06642100 -0.00652400 +Ti 6.64780260 0.02897504 15.53517115 T 1 -0.00262800 0.00374700 -0.00832400 -0.00262800 0.00374700 -0.00832400 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 3.68200145 4.44465261 18.65906109 T 2 -1.21698900 -0.07580100 -0.53484600 -1.21698900 -0.07580100 -0.53484600 +H 2.80107280 4.37537667 18.00998687 T 2 0.75582300 0.10720900 2.00453000 0.75582300 0.10720900 2.00453000 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-449.92867621 energy=-449.92867621 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.14058751 2.15481213 17.09838674 T 1 0.00163200 -0.00117800 -0.00331200 0.00163200 -0.00117800 -0.00331200 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.84619900 4.47732194 16.83128394 T 1 -0.00049200 0.00170700 0.00475700 -0.00049200 0.00170700 0.00475700 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85306726 2.25051335 15.52348490 T 1 -0.00549700 0.00240700 0.00426900 -0.00549700 0.00240700 0.00426900 +Ti 2.19845474 4.47545435 15.54456189 T 1 -0.00689900 -0.00581000 0.00664200 -0.00689900 -0.00581000 0.00664200 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.15379087 6.78916888 17.10156143 T 1 -0.00268800 -0.00305800 -0.00265500 -0.00268800 -0.00305800 -0.00265500 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.88651298 0.03038636 16.81123863 T 1 -0.00589400 -0.00491300 -0.00338300 -0.00589400 -0.00491300 -0.00338300 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.86044459 6.70396119 15.52740230 T 1 -0.00245300 -0.00246400 0.00457600 -0.00245300 -0.00246400 0.00457600 +Ti 2.19868290 8.92499774 15.50193922 T 1 -0.00070000 -0.00429100 0.00023400 -0.00070000 -0.00429100 0.00023400 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63616791 2.26304430 17.09583081 T 1 -0.00179200 0.00303800 0.00003200 -0.00179200 0.00303800 0.00003200 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.35692498 4.47842613 16.99096428 T 1 0.01305100 -0.00541000 -0.00669900 0.01305100 -0.00541000 -0.00669900 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.42043857 2.22204363 15.50060597 T 1 -0.00853400 -0.00175000 0.00490900 -0.00853400 -0.00175000 0.00490900 +Ti 6.70513204 4.47756743 15.49678391 T 1 0.00089400 -0.00203000 -0.00240400 0.00089400 -0.00203000 -0.00240400 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63874592 6.69169344 17.09025569 T 1 0.00087500 -0.01130600 0.00753000 0.00087500 -0.01130600 0.00753000 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41935563 0.02877821 16.81792045 T 1 -0.00129900 0.00291800 -0.00222900 -0.00129900 0.00291800 -0.00222900 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41679420 6.73494469 15.50404263 T 1 -0.00688000 -0.00146800 0.00391200 -0.00688000 -0.00146800 0.00391200 +Ti 6.65046456 0.02880067 15.53742250 T 1 -0.00142900 0.00204400 0.00422600 -0.00142900 0.00204400 0.00422600 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 3.83251035 4.45259249 18.72410723 T 2 0.00001300 -0.01236100 -0.00917800 0.00001300 -0.01236100 -0.00917800 +H 2.70885580 4.36247963 17.76430138 T 2 0.00316000 0.01227700 0.00965500 0.00316000 0.01227700 0.00965500 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.29556278 energy=-450.29556278 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.14746648 2.15380448 17.09942978 T 1 0.02962000 -0.00689000 0.00261600 0.02962000 -0.00689000 0.00261600 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.83385938 4.47912698 16.83013648 T 1 -0.06378600 0.00550800 -0.01663700 -0.06378600 0.00550800 -0.01663700 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85102906 2.24808326 15.52314250 T 1 -0.01015600 -0.01074500 0.00517100 -0.01015600 -0.01074500 0.00517100 +Ti 2.18394191 4.47559461 15.55350585 T 1 -0.05089400 -0.00607900 0.04654100 -0.05089400 -0.00607900 0.04654100 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.15956137 6.78994419 17.10150917 T 1 0.02335800 -0.00393500 -0.00342300 0.02335800 -0.00393500 -0.00342300 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.88446050 0.02961272 16.81051143 T 1 -0.01850400 -0.00175000 -0.00791600 -0.01850400 -0.00175000 -0.00791600 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85915008 6.70641015 15.52721665 T 1 -0.00784800 0.00462400 0.00296400 -0.00784800 0.00462400 0.00296400 +Ti 2.19758293 8.92513714 15.50214713 T 1 0.00524600 -0.00540800 -0.00507400 0.00524600 -0.00540800 -0.00507400 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63272908 2.26412657 17.09493461 T 1 -0.01636700 0.01145500 -0.00588400 -0.01636700 0.01145500 -0.00588400 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.33445853 4.48100243 17.07412855 T 1 -0.09616500 0.00067000 0.42448200 -0.09616500 0.00067000 0.42448200 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.42076809 2.21614182 15.50248954 T 1 -0.00342400 -0.02657200 0.00802500 -0.00342400 -0.02657200 0.00802500 +Ti 6.70712457 4.47786073 15.49667700 T 1 0.01882400 -0.00309800 -0.00718000 0.01882400 -0.00309800 -0.00718000 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63698109 6.69044073 17.09010250 T 1 -0.00193400 -0.01202500 0.00699800 -0.00193400 -0.01202500 0.00699800 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41993301 0.02869643 16.81682437 T 1 -0.00001800 0.00747900 -0.00685500 -0.00001800 0.00747900 -0.00685500 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41667930 6.73940987 15.50783132 T 1 -0.01086500 0.02980200 0.00956400 -0.01086500 0.02980200 0.00956400 +Ti 6.65337305 0.02840128 15.54054744 T 1 0.00194600 -0.00043200 0.00731200 0.00194600 -0.00043200 0.00731200 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 4.00228231 4.46419567 18.78954656 T 2 0.81389800 0.04422800 0.30237600 0.81389800 0.04422800 0.30237600 +H 2.60025722 4.34944628 17.55421471 T 2 -0.53365300 -0.03383700 -0.99176500 -0.53365300 -0.03383700 -0.99176500 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.6039823 energy=-450.6039823 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.16026656 2.15675668 17.08916135 T 1 0.01216700 -0.00227600 -0.01840400 0.01216700 -0.00227600 -0.01840400 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.82067890 4.48234110 16.81796357 T 1 -0.01113000 -0.00171400 -0.01122500 -0.01113000 -0.00171400 -0.01122500 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.84707003 2.24417856 15.52427715 T 1 -0.00853000 0.00341400 0.00296900 -0.00853000 0.00341400 0.00296900 +Ti 2.16105362 4.47729603 15.51194981 T 1 -0.03870900 0.00176500 -0.05611600 -0.03870900 0.00176500 -0.05611600 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.16835190 6.77691346 17.08025601 T 1 0.01622400 -0.01717600 -0.02055000 0.01622400 -0.01717600 -0.02055000 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87897558 0.03077516 16.81232152 T 1 -0.00896800 -0.00894300 -0.00453200 -0.00896800 -0.00894300 -0.00453200 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85329144 6.70917532 15.52659741 T 1 -0.01848300 -0.00115700 0.00042600 -0.01848300 -0.00115700 0.00042600 +Ti 2.19932467 8.92466251 15.50302495 T 1 -0.00404000 -0.00192300 0.00422400 -0.00404000 -0.00192300 0.00422400 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63399352 2.26166839 17.09914925 T 1 0.00264600 -0.00223700 0.00254000 0.00264600 -0.00223700 0.00254000 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.34214643 4.48486265 17.12616200 T 1 0.00417400 -0.01542000 0.05467100 0.00417400 -0.01542000 0.05467100 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.42506138 2.21200556 15.50283726 T 1 0.00829500 -0.00386500 0.00347300 0.00829500 -0.00386500 0.00347300 +Ti 6.69721444 4.47685926 15.49470427 T 1 -0.01317700 0.00683700 0.00562600 -0.01317700 0.00683700 0.00562600 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63856772 6.69073956 17.09758546 T 1 -0.00203500 0.00726200 0.00542400 -0.00203500 0.00726200 0.00542400 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41922369 0.02974289 16.81450179 T 1 -0.01362500 0.00536600 0.00561100 -0.01362500 0.00536600 0.00561100 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.42103875 6.74466292 15.50874850 T 1 0.00687000 -0.00705000 0.00831900 0.00687000 -0.00705000 0.00831900 +Ti 6.65609747 0.02761401 15.54473566 T 1 0.01065400 -0.00168300 0.00364600 0.01065400 -0.00168300 0.00364600 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 4.26195744 4.48079128 18.84719144 T 2 0.32123700 0.00236200 0.06424200 0.32123700 0.00236200 0.06424200 +H 2.54901053 4.33743448 17.37828649 T 2 -0.05410100 -0.01616000 -0.22068700 -0.05410100 -0.01616000 -0.22068700 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.70340004 energy=-450.70340004 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.14541253 2.14041627 17.07429245 T 1 -0.01820600 -0.02554000 0.00285400 -0.01820600 -0.02554000 0.00285400 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.83264864 4.48653042 16.80301539 T 1 0.00364200 -0.00490900 -0.00056800 0.00364200 -0.00490900 -0.00056800 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.84603814 2.24536372 15.51893098 T 1 0.00032700 0.00555100 -0.00042000 0.00032700 0.00555100 -0.00042000 +Ti 2.14704538 4.47809958 15.49762038 T 1 -0.01078700 -0.00215400 -0.02360400 -0.01078700 -0.00215400 -0.02360400 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.18240806 6.75095522 17.07288282 T 1 0.00301900 -0.00085300 -0.00423700 0.00301900 -0.00085300 -0.00423700 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87420957 0.03254184 16.81129190 T 1 0.00231700 -0.00282100 -0.00010800 0.00231700 -0.00282100 -0.00010800 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.85834415 6.70865462 15.52582987 T 1 0.00547400 -0.00698400 -0.00066700 0.00547400 -0.00698400 -0.00066700 +Ti 2.20442638 8.91439924 15.50398834 T 1 0.00224400 -0.00090300 -0.00380700 0.00224400 -0.00090300 -0.00380700 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65188210 2.25408311 17.10156541 T 1 0.00606300 0.00011300 0.00206600 0.00606300 0.00011300 0.00206600 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43384641 4.49623663 17.13642988 T 1 0.01278400 0.00162900 0.02698800 0.01278400 0.00162900 0.02698800 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.44330806 2.20650742 15.50047383 T 1 -0.00052000 -0.00104400 -0.00112800 -0.00052000 -0.00104400 -0.00112800 +Ti 6.68852476 4.47870796 15.48607803 T 1 0.00384900 0.00062400 -0.00197400 0.00384900 0.00062400 -0.00197400 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65897400 6.70512480 17.09796688 T 1 0.00440700 0.00556500 0.00026400 0.00440700 0.00556500 0.00026400 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.41807850 0.03058954 16.81108235 T 1 -0.00959400 0.00533900 0.00880800 -0.00959400 0.00533900 0.00880800 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43652354 6.74525797 15.51060176 T 1 0.00141100 0.00895600 -0.00293900 0.00141100 0.00895600 -0.00293900 +Ti 6.66202207 0.02693054 15.54244695 T 1 0.00166100 0.00834300 -0.00405600 0.00166100 0.00834300 -0.00405600 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 4.65401620 4.48819275 18.83933099 T 2 0.10924400 0.00368000 0.00075600 0.10924400 0.00368000 0.00075600 +H 2.68751124 4.19484139 17.30395112 T 2 0.04913800 -0.01991000 -0.01901000 0.04913800 -0.01991000 -0.01901000 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.8142633 energy=-450.8142633 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.00747913 2.02879711 17.14225100 T 1 -0.07473600 -0.05997300 0.03710300 -0.07473600 -0.05997300 0.03710300 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.84471294 4.47954709 16.79576564 T 1 0.01246700 -0.00438100 0.00632100 0.01246700 -0.00438100 0.00632100 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.82648871 2.24997099 15.50668371 T 1 -0.00774400 0.00050700 -0.01551300 -0.00774400 0.00050700 -0.01551300 +Ti 2.13241135 4.46966444 15.51172997 T 1 -0.00911800 -0.01788700 0.01285900 -0.00911800 -0.01788700 0.01285900 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.21248503 6.71475301 17.07410782 T 1 0.02350200 -0.03093400 0.00100100 0.02350200 -0.03093400 0.00100100 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 8.86657133 0.03379207 16.81111051 T 1 -0.00392600 -0.00760700 -0.00235900 -0.00392600 -0.00760700 -0.00235900 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.87134278 6.70666273 15.52790378 T 1 0.00963100 -0.01068100 -0.00437000 0.00963100 -0.01068100 -0.00437000 +Ti 2.20175348 8.89606315 15.49407408 T 1 0.00078900 -0.01309900 -0.00815000 0.00078900 -0.01309900 -0.00815000 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.63284202 2.27433630 17.09075938 T 1 -0.00643600 0.00954600 -0.00619300 -0.00643600 0.00954600 -0.00619300 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.55312632 4.61061516 17.16225875 T 1 0.05305700 0.06090200 -0.01211100 0.05305700 0.06090200 -0.01211100 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.39743754 2.20919528 15.53065492 T 1 -0.02482600 -0.00111400 0.02022500 -0.02482600 -0.00111400 0.02022500 +Ti 6.68716817 4.49281398 15.49106447 T 1 -0.00354400 0.00683100 0.00739000 -0.00354400 0.00683100 0.00739000 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 6.67137375 6.73347219 17.08325281 T 1 0.00720700 0.00745700 -0.00975300 0.00720700 0.00745700 -0.00975300 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tc 4.40239883 0.04240189 16.80738831 T 1 -0.01615900 0.00713100 -0.00303800 -0.01615900 0.00713100 -0.00303800 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.44056256 6.75607235 15.50737721 T 1 0.01301100 0.00871600 -0.00116000 0.01301100 0.00871600 -0.00116000 +Ti 6.65579993 0.04605107 15.53368442 T 1 -0.00855500 0.00877900 -0.00529200 -0.00855500 0.00877900 -0.00529200 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 4.84095992 4.65999249 18.84880798 T 2 0.11207300 0.08675800 0.02219000 0.11207300 0.08675800 0.02219000 +H 3.02065199 3.78984291 17.05284179 T 2 0.18289400 -0.19397500 -0.10556800 0.18289400 -0.19397500 -0.10556800 +66 +Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-451.07712243 energy=-451.07712243 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-451.11183025 pbc="T T T" +Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 -0.00448600 -0.01760100 0.06073600 0.00000000 +Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00445000 0.01324700 -0.11586500 0.00000000 +Ga 1.93988960 1.99129140 17.20956873 T 1 0.02102900 0.01710100 -0.00434300 0.02102900 0.01710100 -0.00434300 0.00000000 +Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00138400 0.03650300 0.11278300 0.00000000 +Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.03487600 -0.00629400 -0.12505900 0.00000000 +Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.01145200 0.00246900 -0.86645200 0.00000000 +Tc 8.88600278 4.44834214 16.80079722 T 1 0.00424400 0.00104100 0.00452800 0.00424400 0.00104100 0.00452800 0.00000000 +Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.08242300 0.07183800 -0.57577600 0.00000000 +Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00142700 -0.00024900 0.49550600 0.00000000 +Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00520000 -0.00975200 -0.06013300 0.00000000 +Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00754400 -0.00292400 -0.04364000 0.00000000 +Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00241300 0.00295700 0.50085600 0.00000000 +Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.02184800 0.00392400 0.26542600 0.00000000 +Ti 8.82588216 2.24500829 15.50137012 T 1 -0.00942600 0.00818300 -0.00072300 -0.00942600 0.00818300 -0.00072300 0.00000000 +Ti 2.13912370 4.42447966 15.53237608 T 1 -0.00502000 0.00265700 0.00076700 -0.00502000 0.00265700 0.00076700 0.00000000 +Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.08516200 -0.01956200 0.31728000 0.00000000 +Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 -0.00073900 0.00369000 0.08366800 0.00000000 +Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00494900 0.00835600 -0.11195000 0.00000000 +Ga 2.23603490 6.66358165 17.07551181 T 1 0.00842700 0.00464300 0.01583100 0.00842700 0.00464300 0.01583100 0.00000000 +Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.05821100 -0.04093100 0.28570600 0.00000000 +Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00964800 -0.00894000 -0.15987200 0.00000000 +Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00754600 -0.01058800 -0.86951300 0.00000000 +Tc 8.86433842 8.90745278 16.80746550 T 1 0.00109400 -0.00386200 0.01464200 0.00109400 -0.00386200 0.01464200 0.00000000 +Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.10879300 -0.22338600 -0.66125800 0.00000000 +Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00006600 0.00496100 0.49530400 0.00000000 +Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00345400 0.01296200 -0.05969800 0.00000000 +Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.01123100 -0.00264700 -0.06467800 0.00000000 +Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00209000 -0.00162400 0.49322100 0.00000000 +Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00475000 0.00185900 0.28536800 0.00000000 +Ti 8.89584396 6.70035137 15.52706434 T 1 -0.00399900 -0.00562300 -0.00559200 -0.00399900 -0.00562300 -0.00559200 0.00000000 +Ti 2.19839108 8.87411175 15.50327422 T 1 0.00406800 -0.00497800 -0.00918700 0.00406800 -0.00497800 -0.00918700 0.00000000 +Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00169100 -0.01964600 0.26273900 0.00000000 +Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01762400 -0.01423400 0.08424700 0.00000000 +Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00744100 0.01001300 -0.13571500 0.00000000 +Ga 6.60908544 2.29218797 17.07072010 T 1 0.00492000 0.01101000 0.00591900 0.00492000 0.01101000 0.00591900 0.00000000 +Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02792400 -0.01071900 0.50405400 0.00000000 +Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01164100 -0.00760600 -0.06022000 0.00000000 +Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00402900 0.00004900 -0.86757200 0.00000000 +Tc 4.63519621 4.66857159 17.17996515 T 1 -0.00186500 -0.00540000 -0.00866100 -0.00186500 -0.00540000 -0.00866100 0.00000000 +Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.21709800 0.09473400 -0.66310100 0.00000000 +Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00179000 -0.00052400 0.50305400 0.00000000 +Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00592700 0.00892800 -0.04045800 0.00000000 +Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00368500 0.00101100 -0.04884600 0.00000000 +Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00081700 0.00012800 0.50234000 0.00000000 +Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.02386300 -0.08371100 0.32179100 0.00000000 +Ti 4.37397628 2.18559774 15.53271479 T 1 -0.00394800 -0.00336700 -0.00082500 -0.00394800 -0.00336700 -0.00082500 0.00000000 +Ti 6.69841273 4.50176102 15.49761510 T 1 -0.00557700 0.00647500 0.00014100 -0.00557700 0.00647500 0.00014100 0.00000000 +Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.10015100 0.01656200 0.26402700 0.00000000 +Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.02130200 0.00776300 0.09309300 0.00000000 +Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00552600 0.01030800 -0.11682800 0.00000000 +Ga 6.69118848 6.74004772 17.07117451 T 1 0.01651600 0.02262200 0.00840100 0.01651600 0.02262200 0.00840100 0.00000000 +Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01801600 0.01230500 0.11797900 0.00000000 +Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01190100 0.01555700 -0.12430000 0.00000000 +Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00573200 -0.01381700 -0.87106900 0.00000000 +Tc 4.40161393 0.03160210 16.80343826 T 1 0.00332900 0.00163900 0.00610400 0.00332900 0.00163900 0.00610400 0.00000000 +Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.00843900 -0.01050700 -0.87465900 0.00000000 +Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00455800 0.00337700 0.50454900 0.00000000 +Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00183000 -0.00280200 -0.04648600 0.00000000 +Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.01202400 -0.00101100 -0.06204900 0.00000000 +Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00083200 -0.00025700 0.49232100 0.00000000 +Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.01222400 0.10148400 0.27027100 0.00000000 +Ti 4.45120343 6.74498603 15.50086162 T 1 0.00506400 -0.01267200 -0.00160100 0.00506400 -0.01267200 -0.00160100 0.00000000 +Ti 6.65261234 0.04711716 15.52833410 T 1 -0.00485000 0.00779200 -0.00001000 -0.00485000 0.00779200 -0.00001000 0.00000000 +Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00035700 -0.00339100 0.28214900 0.00000000 +O 4.91603547 4.94438211 18.84868421 T 2 0.01570800 0.01734000 -0.00608200 0.01570800 0.01734000 -0.00608200 0.00000000 +H 3.43903837 3.48824710 16.68031417 T 2 0.00870700 0.00313600 0.00742400 0.00870700 0.00313600 0.00742400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz new file mode 100644 index 000000000..73e5e0abb --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz @@ -0,0 +1,760 @@ +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-362.44899596 energy=-362.44899596 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-362.48448946 pbc="T T T" +Ga 3.17441195 3.90707756 13.43420338 T 1 0.02315200 0.01861100 0.00915100 0.02315200 0.01861100 0.00915100 0.00000000 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.22556400 0.04718700 -0.48052700 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04591300 -0.03979600 0.59789200 0.00000000 +Pt 1.35569372 3.89089772 11.42495049 T 1 0.00009100 0.01265800 0.00602800 0.00009100 0.01265800 0.00602800 0.00000000 +Pt 5.39400348 1.39204984 13.49982645 T 1 -0.00547100 0.04041900 -0.00440500 -0.00547100 0.04041900 -0.00440500 0.00000000 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.08873100 -0.07675500 -0.45322400 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.09233100 0.01953000 0.55912600 0.00000000 +Pt 3.46436689 2.03788312 11.47174276 T 1 -0.00434300 -0.00764100 -0.00887700 -0.00434300 -0.00764100 -0.00887700 0.00000000 +Ga 3.19265446 7.86651081 13.42294559 T 1 -0.00361600 -0.00303900 0.01782400 -0.00361600 -0.00303900 0.01782400 0.00000000 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.22453700 -0.09392600 -0.48347900 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04487400 0.04126900 0.59413400 0.00000000 +Pt 1.36572892 7.87881214 11.42071834 T 1 0.01509000 -0.01591900 0.00728300 0.01509000 -0.01591900 0.00728300 0.00000000 +Pt 6.31391828 5.90694837 14.01765245 T 1 -0.00728300 -0.01564400 -0.01695800 -0.00728300 -0.01564400 -0.01695800 0.00000000 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.07614200 -0.00594900 -0.52828600 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.06962000 0.00508800 0.60316300 0.00000000 +Pt 3.47679920 5.86865727 11.44798591 T 1 -0.01388100 0.00884200 0.03622200 -0.01388100 0.00884200 0.03622200 0.00000000 +Ga 3.24517729 11.82532973 13.62987634 T 1 0.00078600 0.00539600 0.00781000 0.00078600 0.00539600 0.00781000 0.00000000 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.08026000 -0.00426500 -0.72481900 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02042300 0.00327800 0.62571600 0.00000000 +Pt 1.54200632 11.83451332 11.43345558 T 1 -0.01808200 0.00304900 0.00498100 -0.01808200 0.00304900 0.00498100 0.00000000 +Pt 5.39995455 10.34232933 13.49089756 T 1 0.00095700 -0.00222500 0.00236000 0.00095700 -0.00222500 0.00236000 0.00000000 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.09456700 0.10075100 -0.51223500 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.08754700 -0.01921400 0.56350700 0.00000000 +Pt 3.46108936 9.74206138 11.46596918 T 1 -0.01313500 -0.00328400 -0.00063300 -0.01313500 -0.00328400 -0.00063300 0.00000000 +Ga 7.56820944 3.72873210 13.55602184 T 1 -0.01119900 -0.01930100 -0.02163900 -0.01119900 -0.01930100 -0.02163900 0.00000000 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.20862200 0.05581400 -0.46688400 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00416800 -0.16466600 0.58699300 0.00000000 +Pt 5.36589425 3.93634250 12.14149976 T 1 -0.00997600 -0.04511300 -0.01856000 -0.00997600 -0.04511300 -0.01856000 0.00000000 +Pt 9.27143697 1.83422306 13.43819414 T 1 -0.02474600 0.02660300 -0.00924300 -0.02474600 0.02660300 -0.00924300 0.00000000 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00702000 0.74930200 -0.79886300 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07246000 0.00578600 0.54158600 0.00000000 +Pt 7.27977454 2.01965562 11.45528582 T 1 0.02108100 0.01494400 0.01558700 0.02108100 0.01494400 0.01558700 0.00000000 +Ga 7.54031198 8.07548886 13.53661700 T 1 0.01465800 0.01870700 -0.00251800 0.01465800 0.01870700 -0.00251800 0.00000000 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.19661100 -0.10266900 -0.47554700 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00494700 0.17990100 0.56515900 0.00000000 +Pt 5.35730489 7.82185195 12.07743233 T 1 0.00597600 0.02959100 0.00591000 0.00597600 0.02959100 0.00591000 0.00000000 +Pt 9.34074067 5.86756970 13.40872968 T 1 -0.00594000 -0.00126100 -0.00348000 -0.00594000 -0.00126100 -0.00348000 0.00000000 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.06795900 0.01960000 0.22424700 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07684600 0.00362600 0.60795900 0.00000000 +Pt 7.28815441 5.87429800 11.45120695 T 1 0.01740300 0.00555400 -0.00163000 0.01740300 0.00555400 -0.00163000 0.00000000 +Ga 7.50797629 11.82726415 13.69580050 T 1 -0.01187600 -0.00124600 0.00692800 -0.01187600 -0.00124600 0.00692800 0.00000000 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.07823400 -0.00198300 -0.71063500 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00456700 -0.00169100 0.28338400 0.00000000 +Pt 5.36596866 11.83294182 11.26243589 T 1 -0.01631800 0.01234200 -0.01205500 -0.01631800 0.01234200 -0.01205500 0.00000000 +Pt 9.28841960 9.93743612 13.43522719 T 1 -0.02366400 -0.02699000 0.00138100 -0.02366400 -0.02699000 0.00138100 0.00000000 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00668300 -0.74914600 -0.84258300 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07122300 -0.00271800 0.54650600 0.00000000 +Pt 7.28441293 9.75586362 11.44923448 T 1 0.01115500 0.00750200 -0.00903900 0.01115500 0.00750200 -0.00903900 0.00000000 +Ga 11.28251442 3.90574886 13.36963680 T 1 -0.00003900 0.00294100 -0.00032800 -0.00003900 0.00294100 -0.00032800 0.00000000 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04788700 -0.04418800 -0.73867300 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.05038700 -0.02386700 0.59597300 0.00000000 +Pt 9.35918604 3.88333991 11.44053997 T 1 -0.03007100 0.00343200 0.01160900 -0.03007100 0.00343200 0.01160900 0.00000000 +Pt 1.46559308 1.88829431 13.43291008 T 1 0.00407300 0.00237800 -0.01856400 0.00407300 0.00237800 -0.01856400 0.00000000 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04703500 0.07835000 -0.54171800 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00631800 0.01733300 0.53799800 0.00000000 +Pt 11.29930033 1.83861505 11.50201380 T 1 0.01598100 0.00162300 -0.00301000 0.01598100 0.00162300 -0.00301000 0.00000000 +Ga 11.27873845 7.86886505 13.36613837 T 1 0.00268100 -0.00650400 0.00694600 0.00268100 -0.00650400 0.00694600 0.00000000 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.06788000 0.00824100 -0.72891100 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.05156200 0.02668400 0.59921800 0.00000000 +Pt 9.34181330 7.87872451 11.45479695 T 1 -0.00327100 0.00644100 0.00437800 -0.00327100 0.00644100 0.00437800 0.00000000 +Pt 1.47507711 5.89197173 13.39397247 T 1 0.00498700 -0.00420600 -0.01340300 0.00498700 -0.00420600 -0.01340300 0.00000000 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.15202900 0.01583600 -0.63337100 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00387800 0.00436700 0.49254300 0.00000000 +Pt 11.29385869 5.89227753 11.46463692 T 1 0.01504800 -0.00590700 0.00167100 0.01504800 -0.00590700 0.00167100 0.00000000 +Ga 11.32914756 11.82765938 13.36820400 T 1 0.01729800 0.00145000 0.00960200 0.01729800 0.00145000 0.00960200 0.00000000 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.02932400 -0.00492100 -0.62234800 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01512900 0.00842000 0.61583100 0.00000000 +Pt 9.23219317 11.83523511 11.40222017 T 1 -0.01278900 -0.00414700 0.00984600 -0.01278900 -0.00414700 0.00984600 0.00000000 +Pt 1.46265177 9.87690503 13.42838068 T 1 -0.00433700 0.00623800 -0.01665300 -0.00433700 0.00623800 -0.01665300 0.00000000 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04268800 -0.10644400 -0.53873000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00538800 -0.01823300 0.54072700 0.00000000 +Pt 11.30055198 9.92009282 11.48759388 T 1 -0.00987600 0.01796000 0.01010200 -0.00987600 0.01796000 0.01010200 0.00000000 +C 5.92750927 5.93783635 15.85060314 T 2 0.00742300 -0.00368900 -0.01229400 0.00742300 -0.00368900 -0.01229400 0.00000000 +O 5.71363396 5.96172542 16.99968139 T 2 -0.00925000 -0.01049500 -0.00315700 -0.00925000 -0.01049500 -0.00315700 0.00000000 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-362.23493629 energy=-362.23493629 pbc="T T T" +Ga 3.31956054 3.70061222 13.58286652 T 1 0.00932600 0.01110400 -0.00995800 0.00932600 0.01110400 -0.00995800 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.53001432 3.97368305 11.45950582 T 1 -0.00019400 -0.00261100 0.00226200 -0.00019400 -0.00261100 0.00226200 +Pt 5.32092145 1.92322040 13.41138140 T 1 0.00140500 -0.00812000 -0.00234100 0.00140500 -0.00812000 -0.00234100 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.37594587 1.88204673 11.42451193 T 1 -0.00030800 0.00366100 0.00067800 -0.00030800 0.00366100 0.00067800 +Ga 3.39593560 8.09257369 13.45320947 T 1 -0.00348800 -0.00420300 0.00186200 -0.00348800 -0.00420300 0.00186200 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.53203789 7.79557319 11.47457550 T 1 -0.00123000 0.00307200 -0.00513300 -0.00123000 0.00307200 -0.00513300 +Pt 5.54892650 5.07099844 13.93723408 T 1 -0.03393500 0.00102000 0.02717000 -0.03393500 0.00102000 0.02717000 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.41781265 5.88564531 12.19105889 T 1 -0.00139100 0.00159100 -0.00848400 -0.00139100 0.00159100 -0.00848400 +Ga 3.39576026 11.84913111 13.36835530 T 1 0.00170500 0.00469100 0.00502200 0.00170500 0.00469100 0.00502200 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34358507 11.84167153 11.52462980 T 1 0.00283000 0.00024900 0.00589300 0.00283000 0.00024900 0.00589300 +Pt 5.38583072 9.77858997 13.39374366 T 1 -0.00582000 0.00557500 -0.00044100 -0.00582000 0.00557500 -0.00044100 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38160828 9.90870584 11.42645968 T 1 0.00017700 -0.00226700 -0.00085200 0.00017700 -0.00226700 -0.00085200 +Ga 7.56088395 3.66918603 13.45618144 T 1 0.00235900 0.03720000 -0.00043100 0.00235900 0.03720000 -0.00043100 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.33764216 3.95477014 11.43844312 T 1 0.00372400 -0.00060600 0.01334300 0.00372400 -0.00060600 0.01334300 +Pt 9.42295895 1.90990578 13.44020799 T 1 -0.00171400 0.01261600 -0.00119800 -0.00171400 0.01261600 -0.00119800 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.35393237 1.89245641 11.46477981 T 1 -0.00183400 0.00570600 -0.00055200 -0.00183400 0.00570600 -0.00055200 +Ga 7.35283293 8.01893248 13.35336552 T 1 0.00216900 0.00697000 0.00953100 0.00216900 0.00697000 0.00953100 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.32018056 7.78138842 11.45015747 T 1 0.01132000 0.00293800 0.00245500 0.01132000 0.00293800 0.00245500 +Pt 9.78408582 5.89368018 13.46175311 T 1 -0.00166700 -0.01245500 0.00764500 -0.00166700 -0.01245500 0.00764500 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.33302421 5.90408979 11.86551716 T 1 0.00004300 0.00086200 0.02453500 0.00004300 0.00086200 0.02453500 +Ga 7.35897274 11.83474022 13.36362683 T 1 0.00040100 0.00259500 -0.00025200 0.00040100 0.00259500 -0.00025200 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.37987469 11.83668022 11.47801248 T 1 -0.00209100 -0.00046900 -0.00856300 -0.00209100 -0.00046900 -0.00856300 +Pt 9.34679571 9.81873243 13.41875033 T 1 -0.00060800 -0.00413800 0.00234700 -0.00060800 -0.00413800 0.00234700 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.35279735 9.88776390 11.41598643 T 1 0.00091200 0.00374500 -0.00111700 0.00091200 0.00374500 -0.00111700 +Ga 11.27505505 3.75487459 13.65787612 T 1 0.01724800 0.00506400 0.00267900 0.01724800 0.00506400 0.00267900 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.26499727 3.94054926 11.45288552 T 1 0.00086600 0.00114300 -0.01250300 0.00086600 0.00114300 -0.01250300 +Pt 1.38325369 2.01794366 13.43892280 T 1 0.00053100 -0.00128100 0.00019200 0.00053100 -0.00128100 0.00019200 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31809496 2.00243580 11.41694166 T 1 -0.00228300 -0.00191600 -0.00271600 -0.00228300 -0.00191600 -0.00271600 +Ga 11.30086586 8.02199627 13.63466113 T 1 0.00206800 0.00168000 0.00151400 0.00206800 0.00168000 0.00151400 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.26406035 7.82822266 11.44654347 T 1 -0.00602100 -0.00494800 -0.00601900 -0.00602100 -0.00494800 -0.00601900 +Pt 0.88379459 5.86808809 13.50651291 T 1 -0.00424100 0.00609900 0.00142500 -0.00424100 0.00609900 0.00142500 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.30853926 5.88253135 11.26136302 T 1 -0.00256000 0.00039900 0.00092600 -0.00256000 0.00039900 0.00092600 +Ga 11.29236195 11.80045921 13.38547473 T 1 -0.00041300 0.01073000 -0.00645100 -0.00041300 0.01073000 -0.00645100 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.39270339 11.82970569 11.46346260 T 1 -0.00632200 0.00276300 0.00714500 -0.00632200 0.00276300 0.00714500 +Pt 1.39403709 9.80059266 13.44120947 T 1 -0.00536800 -0.00857000 -0.00015400 -0.00536800 -0.00857000 -0.00015400 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31374692 9.74805898 11.43860507 T 1 -0.00362000 0.00521900 -0.00599500 -0.00362000 0.00521900 -0.00599500 +C 6.19800978 5.59789198 15.62010624 T 2 -0.10144200 -0.01043600 0.04901400 -0.10144200 -0.01043600 0.04901400 +O 6.81901017 5.92180413 16.55848665 T 2 -0.17220000 -0.00265100 0.10298700 -0.17220000 -0.00265100 0.10298700 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-361.93356848 energy=-361.93356848 pbc="T T T" +Ga 3.33505657 3.71227369 13.58496550 T 1 0.00904700 -0.01034700 0.00972100 0.00904700 -0.01034700 0.00972100 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.53866464 3.96799892 11.45333627 T 1 0.00482300 0.00929000 0.00136300 0.00482300 0.00929000 0.00136300 +Pt 5.31486336 1.95175109 13.42100926 T 1 0.00234500 -0.03849100 -0.00779100 0.00234500 -0.03849100 -0.00779100 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.37802190 1.87372779 11.42759599 T 1 -0.00011500 0.00538000 -0.00768800 -0.00011500 0.00538000 -0.00768800 +Ga 3.40227530 8.09723417 13.45707970 T 1 0.00315200 -0.00441000 0.00537600 0.00315200 -0.00441000 0.00537600 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.53171583 7.79083839 11.48980129 T 1 0.00281900 0.00011600 -0.00790300 0.00281900 0.00011600 -0.00790300 +Pt 5.64410692 5.12840766 13.86983218 T 1 -0.02339000 0.00432700 0.05161900 -0.02339000 0.00432700 0.05161900 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.42115267 5.88048772 12.21542742 T 1 0.00303500 0.01038900 -0.00520200 0.00303500 0.01038900 -0.00520200 +Ga 3.38507286 11.84207638 13.37315661 T 1 0.00205000 0.00667200 0.00217400 0.00205000 0.00667200 0.00217400 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34024408 11.84519337 11.51574549 T 1 0.00124400 0.00251900 0.01154800 0.00124400 0.00251900 0.01154800 +Pt 5.38882261 9.78226429 13.39895492 T 1 0.00002500 0.00129100 -0.00728400 0.00002500 0.00129100 -0.00728400 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38326025 9.90985686 11.42140241 T 1 -0.00255900 -0.00271500 0.00217500 -0.00255900 -0.00271500 0.00217500 +Ga 7.52890818 3.55017822 13.47819978 T 1 -0.00451900 0.07092200 -0.08745200 -0.00451900 0.07092200 -0.08745200 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.32748973 3.94986382 11.42364642 T 1 0.00536900 0.00389100 0.02004100 0.00536900 0.00389100 0.02004100 +Pt 9.42487808 1.84827975 13.45216826 T 1 -0.00549000 0.02067700 -0.00591900 -0.00549000 0.02067700 -0.00591900 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.35252514 1.88271806 11.45218993 T 1 -0.00033900 -0.01327600 -0.00226700 -0.00033900 -0.01327600 -0.00226700 +Ga 7.35648522 8.01057151 13.31204142 T 1 0.00198500 0.00112000 0.00432500 0.00198500 0.00112000 0.00432500 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.30038070 7.78493478 11.45496086 T 1 0.00547300 -0.00007800 -0.00121900 0.00547300 -0.00007800 -0.00121900 +Pt 9.77635982 5.94742250 13.44581890 T 1 0.00569700 -0.00931600 0.00478700 0.00569700 -0.00931600 0.00478700 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34129394 5.91862543 11.73497709 T 1 -0.00161400 -0.00759900 0.05116400 -0.00161400 -0.00759900 0.05116400 +Ga 7.37398034 11.82331027 13.36807234 T 1 -0.00465900 0.00026000 0.00358000 -0.00465900 0.00026000 0.00358000 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.37972928 11.84122991 11.49844056 T 1 -0.00221900 -0.00892500 -0.02275400 -0.00221900 -0.00892500 -0.02275400 +Pt 9.33841433 9.83515359 13.41367464 T 1 0.00729100 -0.01123300 0.00227800 0.00729100 -0.01123300 0.00227800 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34802656 9.89123185 11.41059788 T 1 0.00476400 -0.00164000 -0.00082500 0.00476400 -0.00164000 -0.00082500 +Ga 11.23583575 3.75246428 13.61873356 T 1 0.01024300 -0.00461900 0.00965100 0.01024300 -0.00461900 0.00965100 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.25802779 3.93347858 11.50310797 T 1 0.00596400 0.00334500 -0.01447300 0.00596400 0.00334500 -0.01447300 +Pt 1.39001069 2.01679014 13.43577534 T 1 0.00896500 0.02034900 0.00134600 0.00896500 0.02034900 0.00134600 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31581899 2.01000792 11.42120853 T 1 0.00500900 0.00125200 0.00002300 0.00500900 0.00125200 0.00002300 +Ga 11.32577759 8.02055819 13.60912180 T 1 -0.00828600 0.01810100 0.02882000 -0.00828600 0.01810100 0.02882000 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.28278387 7.84744128 11.43546343 T 1 -0.00019600 -0.00692200 -0.00174700 -0.00019600 -0.00692200 -0.00174700 +Pt 0.88219539 5.83011384 13.50621225 T 1 0.00032600 0.02512000 -0.00001000 0.00032600 0.02512000 -0.00001000 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.30901943 5.87228693 11.25986172 T 1 0.00341000 -0.00206500 -0.00344800 0.00341000 -0.00206500 -0.00344800 +Ga 11.29741510 11.78531535 13.39009487 T 1 -0.00834000 0.01171300 0.00044300 -0.00834000 0.01171300 0.00044300 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.40056804 11.82448052 11.44029951 T 1 0.00210300 -0.00037200 0.00581700 0.00210300 -0.00037200 0.00581700 +Pt 1.41040977 9.81479807 13.44415249 T 1 -0.00565400 -0.00614200 0.00283300 -0.00565400 -0.00614200 0.00283300 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.32146474 9.75046862 11.44601726 T 1 0.00169500 -0.00076900 -0.00483200 0.00169500 -0.00076900 -0.00483200 +C 6.58232358 5.66320542 15.41091034 T 2 -0.14533100 -0.02176800 0.11631500 -0.14533100 -0.02176800 0.11631500 +O 7.44104769 5.94304437 16.16043462 T 2 -0.21471300 0.03044300 0.24445700 -0.21471300 0.03044300 0.24445700 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-361.46358738 energy=-361.46358738 pbc="T T T" +Ga 3.29498448 3.72371369 13.57229545 T 1 0.04046000 0.02741800 0.01279100 0.04046000 0.02741800 0.01279100 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52782151 3.95648944 11.44452848 T 1 0.01897700 0.01291100 0.00387600 0.01897700 0.01291100 0.00387600 +Pt 5.30518211 2.01789911 13.43776334 T 1 -0.09465200 -0.11267200 0.00129800 -0.09465200 -0.11267200 0.00129800 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.37743667 1.86587002 11.43791937 T 1 -0.00757500 0.01029200 -0.04076900 -0.00757500 0.01029200 -0.04076900 +Ga 3.39591331 8.10049808 13.45446056 T 1 -0.00520500 -0.00449300 -0.00296100 -0.00520500 -0.00449300 -0.00296100 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52442021 7.79224041 11.49839549 T 1 0.00577300 -0.00842500 -0.00078900 0.00577300 -0.00842500 -0.00078900 +Pt 5.70900107 5.13529022 13.78402151 T 1 0.02917100 0.03609800 0.04091200 0.02917100 0.03609800 0.04091200 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.41661062 5.87797179 12.21482146 T 1 0.02359800 0.00275700 0.01564200 0.02359800 0.00275700 0.01564200 +Ga 3.36571879 11.83356385 13.37363376 T 1 0.01993900 0.02246500 0.00510700 0.01993900 0.02246500 0.00510700 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.33912849 11.84388362 11.48997482 T 1 -0.00271800 0.00983900 0.02039300 -0.00271800 0.00983900 0.02039300 +Pt 5.38010840 9.78315982 13.40805531 T 1 0.00079900 0.00064500 -0.00640100 0.00079900 0.00064500 -0.00640100 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38765224 9.91363472 11.41298297 T 1 -0.00870100 -0.00158900 0.00878900 -0.00870100 -0.00158900 0.00878900 +Ga 7.51489161 3.40253241 13.63739803 T 1 -0.04023400 -0.01318000 -0.32459800 -0.04023400 -0.01318000 -0.32459800 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.30947900 3.94367799 11.39367341 T 1 0.02428200 0.00756400 0.04293900 0.02428200 0.00756400 0.04293900 +Pt 9.42673439 1.81840788 13.46262979 T 1 0.04780300 -0.02351700 0.01920200 0.04780300 -0.02351700 0.01920200 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34792218 1.90019114 11.44800295 T 1 -0.00223000 -0.02026300 0.02141700 -0.00223000 -0.02026300 0.02141700 +Ga 7.34579804 8.03160318 13.31003507 T 1 -0.00157700 -0.01561200 -0.10050800 -0.00157700 -0.01561200 -0.10050800 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28123474 7.78738840 11.46092603 T 1 0.00280200 0.00244500 -0.00491300 0.00280200 0.00244500 -0.00491300 +Pt 9.76244520 5.97680984 13.43371720 T 1 0.09368500 -0.01144700 0.01762100 0.09368500 -0.01144700 0.01762100 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.33893485 5.93545943 11.63454458 T 1 0.01675400 0.00939000 0.05239500 0.01675400 0.00939000 0.05239500 +Ga 7.38098046 11.82123960 13.36582074 T 1 -0.00176600 -0.02186900 -0.00268500 -0.00176600 -0.02186900 -0.00268500 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.38490262 11.85704217 11.53995596 T 1 -0.00745500 -0.01966700 -0.04866000 -0.00745500 -0.01966700 -0.04866000 +Pt 9.31763426 9.85500066 13.41355553 T 1 0.01689700 0.00084300 -0.00502400 0.01689700 0.00084300 -0.00502400 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.33563616 9.89182418 11.40345745 T 1 0.01073800 0.01190800 -0.01223000 0.01073800 0.01190800 -0.01223000 +Ga 11.20198667 3.74919019 13.59135955 T 1 0.02840500 -0.01110100 0.02242700 0.02840500 -0.01110100 0.02242700 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.24382761 3.93329721 11.53320797 T 1 -0.01550200 -0.00253300 0.04275200 -0.01550200 -0.00253300 0.04275200 +Pt 1.37628005 1.98779262 13.43158696 T 1 0.00824400 0.03714100 -0.00005600 0.00824400 0.03714100 -0.00005600 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.30472486 2.00723849 11.42079100 T 1 0.00887500 0.01983500 -0.01508200 0.00887500 0.01983500 -0.01508200 +Ga 11.33958089 8.00943449 13.56210246 T 1 0.01387600 0.05220700 0.05875600 0.01387600 0.05220700 0.05875600 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.28326597 7.86423418 11.43660949 T 1 0.02384000 -0.01081300 -0.00314700 0.02384000 -0.01081300 -0.00314700 +Pt 0.88871061 5.78631457 13.50997753 T 1 -0.00385300 0.04554700 -0.01359500 -0.00385300 0.04554700 -0.01359500 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.30298787 5.87647618 11.26850267 T 1 0.01704300 -0.03810700 -0.03101600 0.01704300 -0.03810700 -0.03101600 +Ga 11.30813206 11.77989218 13.38566804 T 1 0.00474400 -0.00961900 0.01068400 0.00474400 -0.00961900 0.01068400 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.39226306 11.82573582 11.43135829 T 1 0.01132300 0.00425700 -0.01142000 0.01132300 0.00425700 -0.01142000 +Pt 1.41844536 9.83057619 13.43782690 T 1 -0.00235900 0.00283500 0.01375100 -0.00235900 0.00283500 0.01375100 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31658980 9.75725519 11.45255550 T 1 0.00898300 -0.00589700 -0.00537100 0.00898300 -0.00589700 -0.00537100 +C 6.87331515 5.69626246 15.14537223 T 2 -0.11344800 -0.17523300 0.30603800 -0.11344800 -0.17523300 0.30603800 +O 7.91426547 5.86678151 15.68033066 T 2 -0.23878400 0.23927200 0.47763100 -0.23878400 0.23927200 0.47763100 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-360.5714392 energy=-360.5714392 pbc="T T T" +Ga 3.26657259 3.70225039 13.56323261 T 1 0.02997100 0.06124400 -0.00692200 0.02997100 0.06124400 -0.00692200 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.51603159 3.94571444 11.43724174 T 1 0.01099700 -0.00228000 0.00246300 0.01099700 -0.00228000 0.00246300 +Pt 5.39339133 2.11513909 13.44225976 T 1 -0.24381400 -0.15028500 -0.00057300 -0.24381400 -0.15028500 -0.00057300 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38746781 1.85840771 11.47063634 T 1 -0.02924800 0.00338300 -0.06697900 -0.02924800 0.00338300 -0.06697900 +Ga 3.40352145 8.10263952 13.45210477 T 1 -0.02975000 -0.01919100 -0.01010100 -0.02975000 -0.01919100 -0.01010100 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52295894 7.79318774 11.50034976 T 1 -0.01468900 0.01557800 0.00695700 -0.01468900 0.01557800 0.00695700 +Pt 5.68140133 5.11212750 13.73724334 T 1 0.11019600 0.13225600 -0.05090800 0.11019600 0.13225600 -0.05090800 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40311474 5.87753561 12.20963188 T 1 0.00907700 -0.01660600 -0.01154100 0.00907700 -0.01660600 -0.01154100 +Ga 3.34900168 11.81767034 13.37148811 T 1 -0.00621800 0.02336000 -0.00738800 -0.00621800 0.02336000 -0.00738800 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34108623 11.83950685 11.47027167 T 1 -0.00102800 0.00577300 0.02647000 -0.00102800 0.00577300 0.02647000 +Pt 5.37831516 9.78830111 13.41889611 T 1 -0.00886700 -0.02535300 0.01570200 -0.00886700 -0.02535300 0.01570200 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39622800 9.91387079 11.40730250 T 1 -0.00049200 0.00523600 0.00398400 -0.00049200 0.00523600 0.00398400 +Ga 7.55961125 3.40615757 13.92454920 T 1 -0.28748200 -0.41875500 -0.59602900 -0.28748200 -0.41875500 -0.59602900 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.29088158 3.93773503 11.35704450 T 1 0.03201300 0.00084700 0.06593600 0.03201300 0.00084700 0.06593600 +Pt 9.37934593 1.84316403 13.44792279 T 1 0.13402700 -0.03816200 0.05157400 0.13402700 -0.03816200 0.05157400 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.35418133 1.92053357 11.42902543 T 1 -0.01338000 -0.00103000 0.06167000 -0.01338000 -0.00103000 0.06167000 +Ga 7.34904803 8.03954034 13.39687129 T 1 -0.05156400 0.14986600 -0.37837500 -0.05156400 0.14986600 -0.37837500 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28175750 7.78677947 11.47067852 T 1 -0.01409900 -0.00890400 -0.00724100 -0.01409900 -0.00890400 -0.00724100 +Pt 9.67925005 5.98186200 13.41411886 T 1 0.33198200 -0.05690300 -0.03136500 0.33198200 -0.05690300 -0.03136500 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.32612862 5.93003754 11.58553755 T 1 0.04130900 0.02814000 0.01354500 0.04130900 0.02814000 0.01354500 +Ga 7.38662343 11.83508480 13.36735763 T 1 0.00913200 -0.01258800 -0.01898100 0.00913200 -0.01258800 -0.01898100 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.39471847 11.87672737 11.58491902 T 1 -0.00845400 -0.03354100 -0.01325600 -0.00845400 -0.03354100 -0.01325600 +Pt 9.30979567 9.85258706 13.41749920 T 1 0.01845800 0.01305400 -0.00536500 0.01845800 0.01305400 -0.00536500 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.32727467 9.88401215 11.41262272 T 1 0.00258100 0.03600300 -0.03380400 0.00258100 0.03600300 -0.03380400 +Ga 11.18375004 3.74749951 13.57207886 T 1 0.04149700 0.00207500 0.02897700 0.04149700 0.00207500 0.02897700 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.26095496 3.93800937 11.51110179 T 1 -0.04359700 -0.01587700 0.00339500 -0.04359700 -0.01587700 0.00339500 +Pt 1.36661985 1.95461944 13.43560911 T 1 0.00435100 0.04237500 -0.00677100 0.00435100 0.04237500 -0.00677100 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29787079 1.99361139 11.42766526 T 1 -0.00267900 0.02150800 -0.00248800 -0.00267900 0.02150800 -0.00248800 +Ga 11.33293877 7.96265371 13.51532905 T 1 0.05668500 0.09937200 0.07601200 0.05668500 0.09937200 0.07601200 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.27008801 7.87288519 11.43195395 T 1 0.00109800 0.00073500 -0.01650300 0.00109800 0.00073500 -0.01650300 +Pt 0.89768635 5.74307200 13.52239134 T 1 -0.01777900 0.05281100 -0.01446000 -0.01777900 0.05281100 -0.01446000 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29360262 5.90223395 11.30051869 T 1 0.02536400 -0.06175500 -0.09388700 0.02536400 -0.06175500 -0.09388700 +Ga 11.30073245 11.78651424 13.37863962 T 1 0.01333600 -0.00905200 0.00367800 0.01333600 -0.00905200 0.00367800 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.38360538 11.82516312 11.44007232 T 1 -0.00264200 0.01927000 0.01182600 -0.00264200 0.01927000 0.01182600 +Pt 1.42062542 9.82803233 13.42817003 T 1 -0.00199900 0.01335200 0.01287900 -0.00199900 0.01335200 0.01287900 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31122682 9.76079395 11.45465154 T 1 -0.00291300 -0.00503600 0.00359800 -0.00291300 -0.00503600 0.00359800 +C 6.98033123 5.84592554 14.88671907 T 2 0.13633000 -0.72829200 0.57511400 0.13633000 -0.72829200 0.57511400 +O 8.11656929 5.65813270 15.26760191 T 2 -0.18106000 0.86142100 0.77126000 -0.18106000 0.86142100 0.77126000 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-359.33157689 energy=-359.33157689 pbc="T T T" +Ga 3.25292376 3.67950495 13.56415366 T 1 0.02493000 0.04840200 0.00201200 0.02493000 0.04840200 0.00201200 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.51136709 3.94702181 11.43774891 T 1 -0.00394200 -0.00373900 0.00257600 -0.00394200 -0.00373900 0.00257600 +Pt 5.47181537 2.16465056 13.44135157 T 1 -0.10807900 -0.05165500 -0.04129900 -0.10807900 -0.05165500 -0.04129900 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39577282 1.85887844 11.49333039 T 1 -0.03065300 -0.00123700 -0.04226800 -0.03065300 -0.00123700 -0.04226800 +Ga 3.41372534 8.10980856 13.45782868 T 1 0.00819000 -0.02607000 -0.01508600 0.00819000 -0.02607000 -0.01508600 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52686333 7.79144871 11.50109887 T 1 -0.02506400 0.01519900 -0.00620800 -0.02506400 0.01519900 -0.00620800 +Pt 5.63561426 5.06054792 13.74861741 T 1 0.08581300 0.02726300 0.00559400 0.08581300 0.02726300 0.00559400 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40489383 5.88112565 12.20700933 T 1 -0.03217300 -0.01024900 -0.00875200 -0.03217300 -0.01024900 -0.00875200 +Ga 3.34845460 11.80766586 13.37214382 T 1 -0.00060100 0.01169300 -0.01612700 -0.00060100 0.01169300 -0.01612700 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34385241 11.83757341 11.46479011 T 1 -0.00402900 0.00816400 -0.00790800 -0.00402900 0.00816400 -0.00790800 +Pt 5.38347630 9.79883789 13.41288350 T 1 0.04814900 -0.06447500 0.01343500 0.04814900 -0.06447500 0.01343500 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39580826 9.91362259 11.40221702 T 1 0.01265900 0.00065500 0.01043700 0.01265900 0.00065500 0.01043700 +Ga 7.66089158 3.54375986 14.13102009 T 1 -0.30298000 -0.41299000 -0.23561500 -0.30298000 -0.41299000 -0.23561500 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28105024 3.93997977 11.33708949 T 1 -0.03998200 -0.02016800 -0.00953900 -0.03998200 -0.02016800 -0.00953900 +Pt 9.33392864 1.85751746 13.42994238 T 1 0.01152800 0.09878700 0.06894700 0.01152800 0.09878700 0.06894700 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.35983561 1.91906781 11.40930812 T 1 -0.01608900 -0.03241800 -0.01003200 -0.01608900 -0.03241800 -0.01003200 +Ga 7.36776704 7.98298108 13.52822289 T 1 -0.16158900 -0.02657700 -0.02300200 -0.16158900 -0.02657700 -0.02300200 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28710280 7.79122800 11.47090312 T 1 0.02109100 -0.02895100 0.05023600 0.02109100 -0.02895100 0.05023600 +Pt 9.56745939 5.99827128 13.42208197 T 1 0.41436200 -0.00221100 -0.14692500 0.41436200 -0.00221100 -0.14692500 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.31019696 5.91914543 11.58034495 T 1 -0.00460300 0.01377900 -0.06704900 -0.00460300 0.01377900 -0.06704900 +Ga 7.38276179 11.84327726 13.37111474 T 1 0.00560500 0.00647900 -0.00254900 0.00560500 0.00647900 -0.00254900 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.39648431 11.88616057 11.58863733 T 1 -0.00436500 0.01548200 0.03603900 -0.00436500 0.01548200 0.03603900 +Pt 9.29994703 9.85003211 13.41903350 T 1 -0.01811100 -0.00664500 -0.00334300 -0.01811100 -0.00664500 -0.00334300 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.32649484 9.87256187 11.42380293 T 1 -0.00613400 0.03713600 -0.01174500 -0.00613400 0.03713600 -0.01174500 +Ga 11.17177651 3.74617926 13.56316942 T 1 -0.01708400 0.02422900 0.00970900 -0.01708400 0.02422900 0.00970900 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.27614132 3.94261334 11.50593857 T 1 -0.05040300 -0.01135300 -0.03663100 -0.05040300 -0.01135300 -0.03663100 +Pt 1.36514806 1.93963366 13.43582573 T 1 -0.01766000 0.01588900 0.00260000 -0.01766000 0.01588900 0.00260000 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29579839 1.98387113 11.43155982 T 1 -0.00700400 0.02804500 0.01442000 -0.00700400 0.02804500 0.01442000 +Ga 11.31554694 7.92787573 13.48709948 T 1 0.05429500 0.06780600 0.05216400 0.05429500 0.06780600 0.05216400 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.26784447 7.87225599 11.44054732 T 1 -0.05572200 0.04460800 -0.06321600 -0.05572200 0.04460800 -0.06321600 +Pt 0.90597321 5.72538511 13.52763741 T 1 -0.01958200 0.02294000 0.00165700 -0.01958200 0.02294000 0.00165700 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.27929535 5.92345812 11.33266283 T 1 0.00612800 -0.03103300 -0.03216000 0.00612800 -0.03103300 -0.03216000 +Ga 11.29697953 11.78743342 13.37615251 T 1 -0.00610100 0.00916200 0.00162100 -0.00610100 0.00916200 0.00162100 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.38263274 11.81992791 11.43384865 T 1 0.03041000 0.04552800 0.05860700 0.03041000 0.04552800 0.05860700 +Pt 1.42070471 9.82401222 13.42164986 T 1 0.00786700 0.01010200 0.01109600 0.00786700 0.01010200 0.01109600 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31175379 9.76344281 11.45496007 T 1 -0.01359500 -0.00350400 0.00576600 -0.01359500 -0.00350400 0.00576600 +C 6.94443848 6.08324627 14.69953432 T 2 2.56430100 -1.55187800 0.33007100 2.56430100 -1.55187800 0.33007100 +O 8.16724313 5.37147250 15.00079150 T 2 -2.30432500 1.68066400 0.13733100 -2.30432500 1.68066400 0.13733100 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-358.07308632 energy=-358.07308632 pbc="T T T" +Ga 3.25107420 3.67596960 13.56469821 T 1 0.00608900 0.02593300 0.00559200 0.00608900 0.02593300 0.00559200 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.51222746 3.94698320 11.43761155 T 1 -0.00837000 0.00066700 0.00489300 -0.00837000 0.00066700 0.00489300 +Pt 5.48150714 2.16878912 13.44340133 T 1 -0.06094300 -0.04812100 -0.02104000 -0.06094300 -0.04812100 -0.02104000 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39848374 1.85974807 11.49602322 T 1 -0.01338800 -0.00339000 -0.01559900 -0.01338800 -0.00339000 -0.01559900 +Ga 3.41317487 8.11131526 13.45862328 T 1 0.01118200 -0.01231100 -0.00155200 0.01118200 -0.01231100 -0.00155200 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52853190 7.78970241 11.50044746 T 1 -0.01738500 0.00722000 -0.00673100 -0.01738500 0.00722000 -0.00673100 +Pt 5.62851901 5.05893786 13.74759007 T 1 0.02907000 -0.03643500 -0.06133700 0.02907000 -0.03643500 -0.06133700 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40797852 5.88320678 12.20994146 T 1 -0.04799800 -0.00328500 -0.03956300 -0.04799800 -0.00328500 -0.03956300 +Ga 3.34804610 11.80722297 13.37285072 T 1 0.00510600 0.00365600 -0.00247200 0.00510600 0.00365600 -0.00247200 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34449936 11.83663037 11.46421282 T 1 0.00099700 0.00475000 -0.00472800 0.00099700 0.00475000 -0.00472800 +Pt 5.38043454 9.80333269 13.41156733 T 1 0.02945900 -0.03203000 -0.00157800 0.02945900 -0.03203000 -0.00157800 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39513934 9.91304576 11.40253906 T 1 0.00193000 -0.00111100 0.00442800 0.00193000 -0.00111100 0.00442800 +Ga 7.68485892 3.57872670 14.15143380 T 1 -0.08697100 -0.04915500 -0.01761400 -0.08697100 -0.04915500 -0.01761400 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28339090 3.94013502 11.33726639 T 1 -0.03399700 -0.00575400 0.00158500 -0.03399700 -0.00575400 0.00158500 +Pt 9.33273601 1.84944461 13.42320330 T 1 -0.02888900 0.08037200 0.02070000 -0.02888900 0.08037200 0.02070000 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.36005915 1.92152280 11.40990632 T 1 -0.00181500 -0.01656400 -0.01021500 -0.00181500 -0.01656400 -0.01021500 +Ga 7.37924972 7.98788301 13.52995149 T 1 -0.04985900 -0.05548900 0.04022300 -0.04985900 -0.05548900 0.04022300 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28521759 7.79451711 11.46652328 T 1 0.01243000 -0.02471600 0.02879100 0.01243000 -0.02471600 0.02879100 +Pt 9.53420548 5.99940572 13.43344171 T 1 0.18219600 -0.03539900 -0.04487300 0.18219600 -0.03539900 -0.04487300 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.31038922 5.91748039 11.58609733 T 1 -0.00850400 0.00670500 -0.02501900 -0.00850400 0.00670500 -0.02501900 +Ga 7.38253243 11.84295439 13.37159853 T 1 0.00525100 0.00484100 0.00302000 0.00525100 0.00484100 0.00302000 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.39796996 11.88653073 11.58602534 T 1 -0.00359000 0.00905200 0.01459400 -0.00359000 0.00905200 0.01459400 +Pt 9.30232242 9.85056589 13.41937457 T 1 -0.00908000 -0.00416100 -0.00464200 -0.00908000 -0.00416100 -0.00464200 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.32639958 9.87012407 11.42422678 T 1 0.00670100 0.01291600 -0.00597700 0.00670100 0.01291600 -0.00597700 +Ga 11.17246357 3.74464070 13.56375689 T 1 -0.03242800 0.02847300 0.01350700 -0.03242800 0.02847300 0.01350700 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.28049751 3.94320013 11.50963171 T 1 -0.01896900 -0.00123600 -0.02431800 -0.01896900 -0.00123600 -0.02431800 +Pt 1.36635097 1.93744652 13.43637788 T 1 -0.00831400 0.00696900 -0.00492400 -0.00831400 0.00696900 -0.00492400 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29749127 1.98136307 11.42971468 T 1 -0.00613800 0.00981800 0.00557900 -0.00613800 0.00981800 0.00557900 +Ga 11.31002416 7.92458076 13.48442097 T 1 0.01371900 0.01485000 0.01333600 0.01371900 0.01485000 0.01333600 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.27269199 7.86878720 11.44614298 T 1 -0.03077100 0.02421400 -0.03710600 -0.03077100 0.02421400 -0.03710600 +Pt 0.90681079 5.72466412 13.52700915 T 1 -0.00976800 0.00505700 -0.00234100 -0.00976800 0.00505700 -0.00234100 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.27936469 5.92666471 11.33400212 T 1 -0.00283700 0.00543200 -0.00716100 -0.00283700 0.00543200 -0.00716100 +Ga 11.29678619 11.78736897 13.37582516 T 1 -0.00282800 0.00674600 -0.00292100 -0.00282800 0.00674600 -0.00292100 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.38084854 11.81651664 11.42991976 T 1 0.02307900 0.01512000 0.02492500 0.02307900 0.01512000 0.02492500 +Pt 1.42076013 9.82295353 13.42164063 T 1 0.00319900 0.00129400 0.00022100 0.00319900 0.00129400 0.00022100 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31336928 9.76268664 11.45403615 T 1 -0.00519000 0.00237600 0.00575800 -0.00519000 0.00237600 0.00575800 +C 6.72992192 6.21553158 14.67269780 T 2 1.25179100 -0.74983900 0.18865700 1.25179100 -0.74983900 0.18865700 +O 8.35848835 5.23117752 14.99089040 T 2 -1.08802700 0.81626200 -0.02245100 -1.08802700 0.81626200 -0.02245100 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-357.76629592 energy=-357.76629592 pbc="T T T" +Ga 3.24985610 3.67105512 13.56419367 T 1 -0.00030200 -0.00030700 0.00258000 -0.00030200 -0.00030700 0.00258000 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.51410629 3.94728169 11.43694767 T 1 -0.00036900 -0.00051500 0.00159200 -0.00036900 -0.00051500 0.00159200 +Pt 5.49195831 2.17644482 13.44663406 T 1 0.00021700 0.00348700 0.00049800 0.00021700 0.00348700 0.00049800 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40010197 1.86023862 11.49885040 T 1 0.00054900 -0.00064600 0.00116100 0.00054900 -0.00064600 0.00116100 +Ga 3.41088165 8.11375025 13.45883618 T 1 0.00021100 -0.00006900 0.00228100 0.00021100 -0.00006900 0.00228100 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.53185807 7.78732237 11.50132271 T 1 0.00026900 0.00054900 -0.00092600 0.00026900 0.00054900 -0.00092600 +Pt 5.61987016 5.06435703 13.75532987 T 1 -0.00029800 -0.00163600 -0.00161100 -0.00029800 -0.00163600 -0.00161100 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.41579912 5.88402729 12.21752595 T 1 -0.00245900 -0.00065400 -0.00100900 -0.00245900 -0.00065400 -0.00100900 +Ga 3.34818164 11.80663482 13.37301014 T 1 -0.00241500 -0.00124800 0.00425700 -0.00241500 -0.00124800 0.00425700 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34475065 11.83564742 11.46456963 T 1 -0.00038600 -0.00090600 0.00089000 -0.00038600 -0.00090600 0.00089000 +Pt 5.37565624 9.80854050 13.41212586 T 1 -0.00100700 0.00054400 -0.00158700 -0.00100700 0.00054400 -0.00158700 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.39486065 9.91352747 11.40244976 T 1 0.00028000 0.00100400 -0.00049000 0.00028000 0.00100400 -0.00049000 +Ga 7.69853304 3.58691251 14.15470552 T 1 0.00217200 -0.01300900 -0.01444100 0.00217200 -0.01300900 -0.01444100 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28962095 3.94140709 11.33783573 T 1 -0.00136600 -0.00076700 0.00028700 -0.00136600 -0.00076700 0.00028700 +Pt 9.33777877 1.83558576 13.41898877 T 1 -0.00162600 0.00074200 0.00004800 -0.00162600 0.00074200 0.00004800 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.36057318 1.92477816 11.41152991 T 1 -0.00106200 0.00122100 -0.00071100 -0.00106200 0.00122100 -0.00071100 +Ga 7.38916385 7.99903504 13.52285877 T 1 -0.00031400 0.00012300 0.00034000 -0.00031400 0.00012300 0.00034000 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28334094 7.79777617 11.46210122 T 1 -0.00216800 -0.00021700 -0.00099800 -0.00216800 -0.00021700 -0.00099800 +Pt 9.50262196 6.00620680 13.44041292 T 1 -0.00006900 0.00491800 -0.00881400 -0.00006900 0.00491800 -0.00881400 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.31155188 5.91624180 11.59068187 T 1 0.00049100 0.00098200 -0.00154900 0.00049100 0.00098200 -0.00154900 +Ga 7.38180383 11.84232417 13.37113784 T 1 0.00084600 -0.00043500 -0.00207200 0.00084600 -0.00043500 -0.00207200 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.39852849 11.88519124 11.58391503 T 1 0.00017200 0.00162800 0.00112200 0.00017200 0.00162800 0.00112200 +Pt 9.30392640 9.85117963 13.42001918 T 1 0.00302900 0.00164200 0.00108500 0.00302900 0.00164200 0.00108500 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.32546512 9.86789585 11.42490346 T 1 -0.00222600 -0.00200800 0.00081000 -0.00222600 -0.00200800 0.00081000 +Ga 11.17787214 3.74071688 13.56129295 T 1 -0.00452900 -0.00097300 0.00196600 -0.00452900 -0.00097300 0.00196600 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.28381226 3.94350609 11.51416630 T 1 0.00251500 0.00061800 0.00147700 0.00251500 0.00061800 0.00147700 +Pt 1.36766638 1.93602909 13.43719057 T 1 -0.00141100 -0.00269300 -0.00106600 -0.00141100 -0.00269300 -0.00106600 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29862284 1.97925842 11.42874292 T 1 0.00036700 -0.00241700 -0.00020900 0.00036700 -0.00241700 -0.00020900 +Ga 11.30891124 7.92319479 13.48189344 T 1 0.00242400 0.00199600 -0.00204700 0.00242400 0.00199600 -0.00204700 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.27759574 7.86483088 11.45240884 T 1 0.00159400 -0.00080000 -0.00400700 0.00159400 -0.00080000 -0.00400700 +Pt 0.90897420 5.72373065 13.52713944 T 1 0.00107100 0.00065500 0.00141300 0.00107100 0.00065500 0.00141300 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.28013452 5.92581230 11.33544606 T 1 0.00044600 0.00107400 0.00206000 0.00044600 0.00107400 0.00206000 +Ga 11.29760924 11.78730404 13.37577259 T 1 0.00378900 -0.00569800 0.00552400 0.00378900 -0.00569800 0.00552400 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.37694216 11.81379208 11.42589963 T 1 -0.00203700 -0.00049200 0.00158600 -0.00203700 -0.00049200 0.00158600 +Pt 1.42062308 9.82267437 13.42210497 T 1 -0.00073600 -0.00156200 -0.00211000 -0.00073600 -0.00156200 -0.00211000 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31420588 9.76210569 11.45297774 T 1 0.00113200 0.00101200 -0.00072200 0.00113200 0.00101200 -0.00072200 +C 6.51365358 6.34760992 14.64310627 T 2 -0.01086400 0.00966200 -0.00219700 -0.01086400 0.00966200 -0.00219700 +O 8.54506651 5.08963699 14.99564783 T 2 0.01387200 -0.00510600 0.00439300 0.01387200 -0.00510600 0.00439300 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-357.88623706 energy=-357.88623706 pbc="T T T" +Ga 3.25718924 3.67381739 13.56596355 T 1 0.00236500 0.00070300 0.00021000 0.00236500 0.00070300 0.00021000 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52108847 3.94531844 11.42715315 T 1 0.00171700 -0.00151300 -0.00216000 0.00171700 -0.00151300 -0.00216000 +Pt 5.51736658 2.19956478 13.45107779 T 1 0.00569400 0.00767000 0.00170600 0.00569400 0.00767000 0.00170600 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40253488 1.85710091 11.52145423 T 1 0.00105000 -0.00174100 0.00757600 0.00105000 -0.00174100 0.00757600 +Ga 3.40443357 8.11256003 13.45951647 T 1 -0.00360300 -0.00124600 0.00052800 -0.00360300 -0.00124600 0.00052800 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.52659166 7.78481071 11.50793426 T 1 -0.00235100 0.00038700 -0.00014200 -0.00235100 0.00038700 -0.00014200 +Pt 5.59879292 5.10416063 13.76604661 T 1 -0.00702400 0.01354200 -0.00004200 -0.00702400 0.01354200 -0.00004200 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.40412125 5.88656033 12.22024997 T 1 -0.00531700 0.00136900 -0.00358600 -0.00531700 0.00136900 -0.00358600 +Ga 3.34878558 11.80220659 13.37344009 T 1 0.00130600 0.00078900 0.00145300 0.00130600 0.00078900 0.00145300 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 1.34454444 11.84255887 11.48020622 T 1 -0.00063300 0.00152900 0.00688100 -0.00063300 0.00152900 0.00688100 +Pt 5.32989392 9.84860641 13.41448165 T 1 -0.01494400 0.01222400 0.00064100 -0.01494400 0.01222400 0.00064100 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.38809593 9.91392012 11.39378654 T 1 -0.00190100 0.00148900 -0.00333400 -0.00190100 0.00148900 -0.00333400 +Ga 7.69374854 3.61442577 14.04607502 T 1 0.00531200 0.01064600 -0.02617200 0.00531200 0.01064600 -0.02617200 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.28858592 3.94528373 11.33822995 T 1 -0.00166700 -0.00150100 -0.00145200 -0.00166700 -0.00150100 -0.00145200 +Pt 9.36668365 1.77148454 13.42145955 T 1 0.00641700 -0.01694800 0.00083500 0.00641700 -0.01694800 0.00083500 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.36683967 1.94152116 11.41958442 T 1 0.00124000 0.00562000 0.00183300 0.00124000 0.00562000 0.00183300 +Ga 7.39398247 8.00389563 13.48633621 T 1 0.00301100 0.00239700 -0.00896600 0.00301100 0.00239700 -0.00896600 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.27527693 7.80276028 11.45937901 T 1 -0.00377400 0.00139900 -0.00158700 -0.00377400 0.00139900 -0.00158700 +Pt 9.51306541 6.03184342 13.44292767 T 1 0.00626700 0.01888400 -0.00950200 0.00626700 0.01888400 -0.00950200 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.31476961 5.91523704 11.61275990 T 1 0.00082400 0.00055800 0.00448400 0.00082400 0.00055800 0.00448400 +Ga 7.36976099 11.83730012 13.37669848 T 1 -0.00465200 -0.00125400 0.00318100 -0.00465200 -0.00125400 0.00318100 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 5.41037076 11.88853185 11.56634278 T 1 0.00447100 0.00151200 -0.00317900 0.00447100 0.00151200 -0.00317900 +Pt 9.31090185 9.86768859 13.42071237 T 1 0.00341600 0.00413100 0.00055700 0.00341600 0.00413100 0.00055700 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 7.31666015 9.84629887 11.44347564 T 1 -0.00386300 -0.00613400 0.00611300 -0.00386300 -0.00613400 0.00611300 +Ga 11.12451103 3.72138267 13.63982831 T 1 -0.01578600 -0.00199500 0.02200700 -0.01578600 -0.00199500 0.02200700 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.28553069 3.94342477 11.53546946 T 1 0.00187500 0.00065300 0.00724000 0.00187500 0.00065300 0.00724000 +Pt 1.35021684 1.96737194 13.44213823 T 1 -0.00489700 0.01012100 0.00158800 -0.00489700 0.01012100 0.00158800 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29730379 1.97934675 11.42200467 T 1 -0.00020600 -0.00049100 -0.00200600 -0.00020600 -0.00049100 -0.00200600 +Ga 11.32437228 7.92605265 13.48151554 T 1 -0.00055200 -0.00206000 -0.00160200 -0.00055200 -0.00206000 -0.00160200 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.29458086 7.86684364 11.46199581 T 1 0.00461700 -0.00152700 0.00071200 0.00461700 -0.00152700 0.00071200 +Pt 0.87654430 5.68242319 13.52809329 T 1 -0.00634000 -0.01152200 0.00130700 -0.00634000 -0.01152200 0.00130700 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.28299581 5.91568378 11.31995560 T 1 -0.00023200 -0.00235900 -0.00382600 -0.00023200 -0.00235900 -0.00382600 +Ga 11.30867678 11.77221007 13.39365162 T 1 0.00477400 -0.00657800 0.00676200 0.00477400 -0.00657800 0.00676200 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 9.35453892 11.80883155 11.40379955 T 1 -0.00808500 -0.00279800 -0.00641200 -0.00808500 -0.00279800 -0.00641200 +Pt 1.41451148 9.81970127 13.42602603 T 1 -0.00290100 -0.00167000 0.00086600 -0.00290100 -0.00167000 0.00086600 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.31497741 9.77427434 11.44811551 T 1 0.00198000 0.00540700 -0.00107800 0.00198000 0.00540700 -0.00107800 +C 6.24371507 6.55033690 14.59428606 T 2 -0.07338700 0.05473400 -0.01052900 -0.07338700 0.05473400 -0.01052900 +O 8.88294273 4.79942973 14.94423772 T 2 0.08544100 -0.08686000 -0.01201900 0.08544100 -0.08686000 -0.01201900 +74 +Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-358.26022239 energy=-358.26022239 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-358.28307442 pbc="T T T" +Ga 3.22940328 3.69584292 13.59169346 T 1 -0.00882900 0.01191800 -0.00135400 -0.00882900 0.01191800 -0.00135400 0.00000000 +Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00749100 0.10741700 -0.61673600 0.00000000 +Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00168300 0.03516400 0.54378800 0.00000000 +Pt 1.55770323 3.94816251 11.36739366 T 1 -0.01372100 -0.00375100 -0.00537600 -0.01372100 -0.00375100 -0.00537600 0.00000000 +Pt 5.49977637 2.20123794 13.47371930 T 1 -0.00789500 0.01215500 -0.01306100 -0.00789500 0.01215500 -0.01306100 0.00000000 +Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.44433300 -0.17097700 -0.39428000 0.00000000 +Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.05302100 -0.03539200 0.60367400 0.00000000 +Pt 3.37489752 1.85813878 11.64711288 T 1 -0.00843100 -0.00141000 0.01350200 -0.00843100 -0.00141000 0.01350200 0.00000000 +Ga 3.42843972 8.12179911 13.46501113 T 1 -0.00853000 -0.02017400 -0.00460900 -0.00853000 -0.02017400 -0.00460900 0.00000000 +Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.03518900 -0.29156400 -0.52206600 0.00000000 +Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02063900 -0.08716400 0.57127200 0.00000000 +Pt 1.52252449 7.76008924 11.54111468 T 1 -0.00241300 0.00889300 -0.01573200 -0.00241300 0.00889300 -0.01573200 0.00000000 +Pt 5.66034242 5.09865264 13.77081744 T 1 -0.02638800 0.00597800 -0.00865900 -0.02638800 0.00597800 -0.00865900 0.00000000 +Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.66030800 0.26269200 -0.73170600 0.00000000 +Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.05882400 0.03704900 0.67573100 0.00000000 +Pt 3.41830865 5.89090341 12.25067656 T 1 -0.00199300 -0.01227300 -0.01410500 -0.00199300 -0.01227300 -0.01410500 0.00000000 +Ga 3.42557213 11.74712832 13.35937196 T 1 -0.00328900 -0.00414400 -0.01061700 -0.00328900 -0.00414400 -0.01061700 0.00000000 +Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00586500 0.20305400 -0.62683100 0.00000000 +Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00141700 0.08639900 0.59488900 0.00000000 +Pt 1.36242263 11.90137584 11.60612100 T 1 -0.00888800 0.01043700 -0.00451600 -0.00888800 0.01043700 -0.00451600 0.00000000 +Pt 5.33143734 9.89473180 13.40156036 T 1 -0.00550500 -0.01492600 -0.00553800 -0.00550500 -0.01492600 -0.00553800 0.00000000 +Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.17359700 -0.02415400 -0.32097300 0.00000000 +Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02544300 0.01666800 0.55876700 0.00000000 +Pt 3.37536236 9.90515354 11.37394248 T 1 0.00429900 0.01184300 0.00414400 0.00429900 0.01184300 0.00414400 0.00000000 +Ga 7.78528019 3.65886449 13.80935962 T 1 0.01437900 -0.02174200 -0.01074200 0.01437900 -0.02174200 -0.01074200 0.00000000 +Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.05631000 0.08193400 -0.42961100 0.00000000 +Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01441700 0.03055500 0.60073300 0.00000000 +Pt 5.28494489 3.94070096 11.34040271 T 1 0.00252000 0.00139800 -0.00758600 0.00252000 0.00139800 -0.00758600 0.00000000 +Pt 9.47202938 1.63373735 13.41543875 T 1 -0.01418200 0.01792600 0.02122100 -0.01418200 0.01792600 0.02122100 0.00000000 +Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.20242600 -0.21864000 -0.42779100 0.00000000 +Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.07740600 -0.06511700 0.56093800 0.00000000 +Pt 7.38001777 1.96175322 11.47069891 T 1 -0.00622400 -0.00829100 -0.00484000 -0.00622400 -0.00829100 -0.00484000 0.00000000 +Ga 7.44837524 7.97399087 13.48896785 T 1 0.00676500 0.00234700 0.01557300 0.00676500 0.00234700 0.01557300 0.00000000 +Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.05477400 -0.17233600 -0.46208200 0.00000000 +Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01778200 -0.09500500 0.59983000 0.00000000 +Pt 5.27377650 7.80282180 11.46724996 T 1 -0.00165600 0.01137800 0.00019200 -0.00165600 0.01137800 0.00019200 0.00000000 +Pt 9.57341176 6.14012265 13.45479253 T 1 -0.01475500 0.01287600 -0.01898000 -0.01475500 0.01287600 -0.01898000 0.00000000 +Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.07985800 0.28053600 -0.21749400 0.00000000 +Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.17570000 0.06204100 0.48324300 0.00000000 +Pt 7.33208883 5.93548358 11.60949443 T 1 0.00167800 -0.01207500 -0.01365900 0.00167800 -0.01207500 -0.01365900 0.00000000 +Ga 7.35336600 11.83419768 13.37760055 T 1 0.00310200 -0.00465600 0.01344700 0.00310200 -0.00465600 0.01344700 0.00000000 +Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.14378800 0.02814800 -0.62694300 0.00000000 +Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.03967500 -0.00334300 0.56021400 0.00000000 +Pt 5.42468465 11.89592754 11.50607924 T 1 -0.00104800 -0.00065100 -0.01340900 -0.00104800 -0.00065100 -0.01340900 0.00000000 +Pt 9.32892388 9.92137818 13.40454094 T 1 -0.00671500 -0.00218300 0.00977100 -0.00671500 -0.00218300 0.00977100 0.00000000 +Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.18983200 0.10582900 -0.53961400 0.00000000 +Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02356100 0.01999200 0.60247300 0.00000000 +Pt 7.31743020 9.80385933 11.45804753 T 1 -0.00344700 0.01144600 0.00991500 -0.00344700 0.01144600 0.00991500 0.00000000 +Ga 10.90020892 3.77098837 14.03226941 T 1 -0.02332700 0.02485900 0.00170200 -0.02332700 0.02485900 0.00170200 0.00000000 +Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.03016100 0.01408400 -0.61803100 0.00000000 +Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02297500 -0.03010000 0.59777800 0.00000000 +Pt 9.28292593 3.95020567 11.57147536 T 1 0.00396800 -0.02024200 -0.01202200 0.00396800 -0.02024200 -0.01202200 0.00000000 +Pt 1.07464248 2.26970611 13.50333834 T 1 -0.00695800 0.00565700 0.01537900 -0.00695800 0.00565700 0.01537900 0.00000000 +Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.22177500 0.38945500 -0.95112100 0.00000000 +Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.03314000 -0.04639500 0.54635600 0.00000000 +Pt 11.28615450 1.97958283 11.34869513 T 1 -0.01221400 -0.00963300 0.01187300 -0.01221400 -0.00963300 0.01187300 0.00000000 +Ga 11.43617158 7.89508739 13.48145966 T 1 0.01003900 -0.01554400 -0.01032600 0.01003900 -0.01554400 -0.01032600 0.00000000 +Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.12869900 0.03570800 -0.62055000 0.00000000 +Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04516600 -0.02705500 0.58317200 0.00000000 +Pt 9.34297690 7.89056522 11.45632020 T 1 0.00269200 -0.01298000 0.01314000 0.00269200 -0.01298000 0.01314000 0.00000000 +Pt 0.85415435 5.48603359 13.54709279 T 1 -0.00516700 -0.01367300 0.00661900 -0.00516700 -0.01367300 0.00661900 0.00000000 +Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.56575300 -0.17849700 -0.49395700 0.00000000 +Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.10061500 0.00157400 0.40962300 0.00000000 +Pt 11.30389908 5.88299053 11.31334452 T 1 -0.01876900 -0.00166600 -0.01755200 -0.01876900 -0.00166600 -0.01755200 0.00000000 +Ga 11.37160868 11.75093611 13.45917489 T 1 -0.01587100 0.01101300 -0.00193700 -0.01587100 0.01101300 -0.00193700 0.00000000 +Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.19076100 -0.02227200 -0.61374600 0.00000000 +Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02353000 0.01104800 0.47855900 0.00000000 +Pt 9.31688201 11.80403302 11.35058447 T 1 0.01072100 -0.00901000 0.01485400 0.01072100 -0.00901000 0.01485400 0.00000000 +Pt 1.42748060 9.80494269 13.44427158 T 1 -0.00733500 -0.00030000 0.01755900 -0.00733500 -0.00030000 0.01755900 0.00000000 +Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.01193800 -0.33441900 -0.93451700 0.00000000 +Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02410500 0.00889200 0.62737200 0.00000000 +Pt 11.33632473 9.81981728 11.44446624 T 1 0.01352600 0.00908800 -0.01305500 0.01352600 0.00908800 -0.01305500 0.00000000 +C 6.22282759 6.57270513 14.61669020 T 2 -0.01526300 0.01219000 -0.00860400 -0.01526300 0.01219000 -0.00860400 0.00000000 +O 9.24347398 4.44398566 14.88135827 T 2 -0.01952300 -0.00788600 -0.00297600 -0.01952300 -0.00788600 -0.00297600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz new file mode 100644 index 000000000..e92801569 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz @@ -0,0 +1,770 @@ +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-57.80929444 energy=-57.80929444 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-57.81625382 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00740000 -0.03772600 0.01432700 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00105700 0.00731500 -0.36519800 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.14897000 0.01458500 -0.35623000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.20564600 0.05911900 0.04260100 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21530100 -0.02969000 0.04903600 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.13723300 0.03040100 -0.33157100 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01782500 -0.02387300 0.20075600 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.09660900 -0.08702800 0.18367200 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.26952500 -0.05684800 0.08596200 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.08646000 0.05976300 0.33114400 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.07586000 0.00244000 0.34893000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.32754900 0.00068100 -0.00045600 0.00000000 +Zn 4.41482523 9.04163700 11.85734324 T 1 0.00025500 -0.00563400 -0.00619700 0.00025500 -0.00563400 -0.00619700 0.00000000 +Zn 1.99768061 9.68984084 13.05042261 T 1 -0.00114200 -0.00689900 0.00817600 -0.00114200 -0.00689900 0.00817600 0.00000000 +Zn 1.90627695 14.72160012 13.20047303 T 1 -0.00115100 0.00254000 -0.00994700 -0.00115100 0.00254000 -0.00994700 0.00000000 +Zn 4.27043833 14.38823197 12.00060241 T 1 -0.00520400 -0.00344800 -0.00661300 -0.00520400 -0.00344800 -0.00661300 0.00000000 +Zn 3.18855244 11.79395392 11.99044440 T 1 -0.00086800 -0.01344000 0.00446800 -0.00086800 -0.01344000 0.00446800 0.00000000 +Zn 5.54190825 12.26323083 13.10029220 T 1 0.00220500 0.00499300 0.00945900 0.00220500 0.00499300 0.00945900 0.00000000 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.01799700 0.00901200 -0.00784500 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.00448500 0.01602100 -0.34494200 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.11610600 -0.02632900 -0.33176500 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.22761300 0.02892300 0.02040800 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21071500 -0.02693000 0.02183800 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.12838100 0.02332400 -0.34194700 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 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12.93003233 T 1 0.00472200 -0.00319600 0.00360300 0.00472200 -0.00319600 0.00360300 0.00000000 +Zn -2.80974448 14.69659647 13.23958459 T 1 -0.00321800 -0.00282200 0.00937600 -0.00321800 -0.00282200 0.00937600 0.00000000 +Zn -0.41549032 14.44995786 12.03149227 T 1 -0.01062700 0.00369400 0.01299100 -0.01062700 0.00369400 0.01299100 0.00000000 +Zn -1.50722528 11.97379710 11.97278315 T 1 -0.00959200 -0.00748700 -0.00050800 -0.00959200 -0.00748700 -0.00050800 0.00000000 +Zn 0.88263414 12.25429265 13.02012730 T 1 0.00707700 0.01386800 0.00519200 0.00707700 0.01386800 0.00519200 0.00000000 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.02427600 -0.02538700 -0.00561200 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.01933700 -0.00628500 -0.39797200 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.12537700 -0.02149500 -0.32626900 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.21818200 0.02139300 0.00961000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.23693900 -0.05512500 0.05028000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.15586900 0.01275300 -0.38250900 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01360400 -0.01920400 0.25977700 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.01962800 0.01164100 0.12970300 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.25630400 -0.01588900 -0.05255600 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.10822000 0.04592700 0.23675300 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.07244100 0.00692300 0.21270700 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.30729900 -0.03110200 -0.17751200 0.00000000 +Zn 1.34353171 1.71740131 11.98662453 T 1 -0.01390500 0.00810000 0.00457900 -0.01390500 0.00810000 0.00457900 0.00000000 +Zn 8.34937173 1.86265334 13.27350528 T 1 0.00129500 0.00373000 0.01519800 0.00129500 0.00373000 0.01519800 0.00000000 +Zn -1.05319539 6.48707017 13.15525330 T 1 0.00052700 -0.00079500 -0.00089000 0.00052700 -0.00079500 -0.00089000 0.00000000 +Zn 1.30751960 6.51291902 11.86860386 T 1 -0.00572400 0.00478100 0.01070100 -0.00572400 0.00478100 0.01070100 0.00000000 +Zn -0.09923543 4.08965433 11.90284860 T 1 -0.00719400 -0.01512600 -0.00388200 -0.00719400 -0.01512600 -0.00388200 0.00000000 +Zn 2.29199756 4.16933746 13.13729439 T 1 -0.01022000 0.00203400 -0.01028300 -0.01022000 0.00203400 -0.01028300 0.00000000 +C 3.13438690 7.56784750 14.88642023 T 2 0.01821600 0.01689700 -0.00667500 0.01821600 0.01689700 -0.00667500 0.00000000 +H 3.34439810 7.15703304 15.91276147 T 2 0.00479500 0.00103800 0.01329900 0.00479500 0.00103800 0.01329900 0.00000000 +O 2.52498096 8.66757689 14.89771108 T 2 -0.00377300 -0.00907800 -0.00496200 -0.00377300 -0.00907800 -0.00496200 0.00000000 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.20682574 energy=-57.20682574 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.49217734 9.19528355 11.65507033 T 1 0.00706200 0.09262200 -0.03621300 0.00706200 0.09262200 -0.03621300 +Zn 2.17840223 9.60936688 13.43353653 T 1 0.01417800 -0.05126100 0.00413800 0.01417800 -0.05126100 0.00413800 +Zn 1.65528482 14.62365659 13.14254959 T 1 -0.01213900 0.00090600 -0.00080000 -0.01213900 0.00090600 -0.00080000 +Zn 4.15594401 14.28860234 12.17467006 T 1 -0.00348600 0.01955000 -0.00458800 -0.00348600 0.01955000 -0.00458800 +Zn 3.00494251 11.77265643 11.85746453 T 1 -0.00034000 -0.00720700 0.00067200 -0.00034000 -0.00720700 0.00067200 +Zn 5.35087071 11.84748749 13.11505099 T 1 -0.00253900 0.10901300 -0.01914200 -0.00253900 0.10901300 -0.01914200 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.00954854 1.64502004 12.01997220 T 1 -0.00200200 -0.00837700 -0.00012000 -0.00200200 -0.00837700 -0.00012000 +Zn 3.58648266 1.95974319 13.17601245 T 1 -0.01042300 0.00332800 0.00221200 -0.01042300 0.00332800 0.00221200 +Zn 3.57251400 6.78787575 13.27122756 T 1 -0.02464300 0.01441900 0.01958200 -0.02464300 0.01441900 0.01958200 +Zn 5.97143415 6.41480368 11.87067187 T 1 -0.01169800 -0.02791200 0.00127600 -0.01169800 -0.02791200 0.00127600 +Zn 4.65683545 4.12104429 11.98489084 T 1 -0.00361700 -0.02398000 -0.01445900 -0.00361700 -0.02398000 -0.01445900 +Zn 7.06533212 3.95749864 13.21853423 T 1 -0.00636000 -0.01016700 0.00098400 -0.00636000 -0.01016700 0.00098400 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.08234161 9.03029249 12.10632798 T 1 -0.01374000 -0.01165600 0.01332400 -0.01374000 -0.01165600 0.01332400 +Zn 6.92132786 8.64048347 13.19170249 T 1 -0.02356900 -0.04043600 -0.01708300 -0.02356900 -0.04043600 -0.01708300 +Zn -2.82414105 14.22150446 13.19120957 T 1 0.00812200 0.06700600 0.00165700 0.00812200 0.06700600 0.00165700 +Zn -0.46716762 13.83776432 11.96300553 T 1 -0.00426900 -0.00725400 -0.00094600 -0.00426900 -0.00725400 -0.00094600 +Zn -1.71533313 11.31137340 11.97767809 T 1 -0.00053000 -0.03715000 0.03604300 -0.00053000 -0.03715000 0.03604300 +Zn 0.73007136 11.78627368 13.15521597 T 1 0.01118700 -0.01848800 -0.00655200 0.01118700 -0.01848800 -0.00655200 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.36036379 1.37844142 11.93801221 T 1 -0.00257100 0.00394600 -0.00978300 -0.00257100 0.00394600 -0.00978300 +Zn 8.40133996 1.57565646 13.16318936 T 1 -0.00167500 0.01820700 0.00476400 -0.00167500 0.01820700 0.00476400 +Zn -1.10502725 6.36525625 13.17970730 T 1 -0.00331800 -0.02898700 0.00589800 -0.00331800 -0.02898700 0.00589800 +Zn 1.26792491 6.57573680 11.92142189 T 1 0.00226200 0.00287700 -0.00075700 0.00226200 0.00287700 -0.00075700 +Zn -0.02227732 4.00656978 11.97239923 T 1 0.00168100 -0.00143200 0.00316100 0.00168100 -0.00143200 0.00316100 +Zn 2.35865685 4.38065946 13.16808676 T 1 0.00656200 0.01974900 0.00152600 0.00656200 0.01974900 0.00152600 +C 3.85341684 8.62867939 14.20513450 T 2 0.01420400 0.00212800 0.04107600 0.01420400 0.00212800 0.04107600 +H 3.88262619 8.57013385 15.31068551 T 2 0.01875200 -0.01367100 0.04587100 0.01875200 -0.01367100 0.04587100 +O 4.98871162 9.34308045 13.70804558 T 2 -0.02256000 -0.05935800 0.01835800 -0.02256000 -0.05935800 0.01835800 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.04233681 energy=-57.04233681 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.44961225 9.04790536 11.71424567 T 1 0.09368600 0.06403500 -0.38480000 0.09368600 0.06403500 -0.38480000 +Zn 2.14387122 9.69959111 13.42415471 T 1 0.10284300 -0.08775000 -0.01436200 0.10284300 -0.08775000 -0.01436200 +Zn 1.69017376 14.62950058 13.15788274 T 1 -0.00907300 -0.00039900 -0.00427000 -0.00907300 -0.00039900 -0.00427000 +Zn 4.16673455 14.26033243 12.16904789 T 1 0.00613800 0.04385500 -0.01101300 0.00613800 0.04385500 -0.01101300 +Zn 3.01411147 11.78516568 11.84266230 T 1 -0.00316800 0.00903200 -0.00352700 -0.00316800 0.00903200 -0.00352700 +Zn 5.35233977 11.66564280 13.15623749 T 1 -0.06002300 0.07744300 -0.05363400 -0.06002300 0.07744300 -0.05363400 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.01185819 1.65795232 12.01968261 T 1 0.00087100 -0.00316900 -0.00512200 0.00087100 -0.00316900 -0.00512200 +Zn 3.59963922 1.95405773 13.17130465 T 1 -0.00783800 -0.00011500 -0.00071500 -0.00783800 -0.00011500 -0.00071500 +Zn 3.59980338 6.73167396 13.23702791 T 1 0.03384500 0.22385800 0.02984000 0.03384500 0.22385800 0.02984000 +Zn 5.98593518 6.45253479 11.87224525 T 1 0.00555800 -0.02710700 -0.01469200 0.00555800 -0.02710700 -0.01469200 +Zn 4.66116846 4.15348672 12.00278227 T 1 -0.00069700 -0.02066800 -0.00351400 -0.00069700 -0.02066800 -0.00351400 +Zn 7.07498067 3.95930941 13.21438155 T 1 -0.00371500 -0.00605200 0.00687600 -0.00371500 -0.00605200 0.00687600 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.09286777 9.03861454 12.07423380 T 1 0.02705700 0.01223700 0.02829400 0.02705700 0.01223700 0.02829400 +Zn 6.94801745 8.69914178 13.21450109 T 1 -0.03894500 -0.05661100 -0.05067900 -0.03894500 -0.05661100 -0.05067900 +Zn -2.84167648 14.08335140 13.19087533 T 1 0.00161600 0.02958700 0.00962300 0.00161600 0.02958700 0.00962300 +Zn -0.45549410 13.91340202 11.96630546 T 1 -0.00356200 -0.00096500 -0.00758800 -0.00356200 -0.00096500 -0.00758800 +Zn -1.69840279 11.39277926 11.93803423 T 1 -0.04832500 -0.05657600 0.07286800 -0.04832500 -0.05657600 0.07286800 +Zn 0.72863758 11.86457126 13.14908085 T 1 0.01070800 -0.01261600 0.00155800 0.01070800 -0.01261600 0.00155800 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35510870 1.35496356 11.95781130 T 1 -0.00151200 0.00905900 -0.00893700 -0.00151200 0.00905900 -0.00893700 +Zn 8.40213169 1.53265265 13.15997950 T 1 -0.00521300 0.00264600 0.00675100 -0.00521300 0.00264600 0.00675100 +Zn -1.10343224 6.39487576 13.16448123 T 1 0.00712800 -0.03184700 0.02204400 0.00712800 -0.03184700 0.02204400 +Zn 1.26773150 6.55922047 11.91373827 T 1 0.01948800 0.00408300 0.02697100 0.01948800 0.00408300 0.02697100 +Zn -0.02095608 3.99252707 11.97580191 T 1 0.00441500 -0.00296100 -0.00101700 0.00441500 -0.00296100 -0.00101700 +Zn 2.34703777 4.34069503 13.16856130 T 1 0.02389500 0.06165500 0.01507800 0.02389500 0.06165500 0.01507800 +C 3.81371395 8.65960541 14.09543636 T 2 0.53491400 0.36078000 0.11567700 0.53491400 0.36078000 0.11567700 +H 3.85784354 8.55688291 15.19354062 T 2 -0.08781100 -0.04017000 0.15821800 -0.08781100 -0.04017000 0.15821800 +O 5.03366220 9.45779001 13.69482965 T 2 -0.53821300 -0.50724200 0.12351300 -0.53821300 -0.50724200 0.12351300 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.74013081 energy=-56.74013081 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.43433546 9.03902119 11.76811275 T 1 0.07147600 0.02787200 -0.44006500 0.07147600 0.02787200 -0.44006500 +Zn 2.12840094 9.71386915 13.42601162 T 1 0.10491400 -0.03765700 -0.01375200 0.10491400 -0.03765700 -0.01375200 +Zn 1.69190528 14.63018082 13.15910581 T 1 -0.00527200 0.00119400 -0.00102400 -0.00527200 0.00119400 -0.00102400 +Zn 4.16826884 14.25456548 12.17189752 T 1 -0.00310300 0.03869800 -0.01592700 -0.00310300 0.03869800 -0.01592700 +Zn 3.01393677 11.78354030 11.84181880 T 1 0.00693300 0.01613700 -0.00799000 0.00693300 0.01613700 -0.00799000 +Zn 5.36254357 11.65160123 13.16309577 T 1 -0.08047600 0.00796500 -0.03235500 -0.08047600 0.00796500 -0.03235500 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.01139129 1.65967298 12.02152176 T 1 0.00137900 -0.00344400 -0.00324200 0.00137900 -0.00344400 -0.00324200 +Zn 3.60050157 1.95371169 13.17166938 T 1 -0.00475900 -0.00121000 0.00148500 -0.00475900 -0.00121000 0.00148500 +Zn 3.59489760 6.69449296 13.23503055 T 1 0.06870700 0.20968600 0.00702000 0.06870700 0.20968600 0.00702000 +Zn 5.98480371 6.45551973 11.87390054 T 1 0.01608100 -0.02129600 -0.01805800 0.01608100 -0.02129600 -0.01805800 +Zn 4.66033087 4.15659032 12.00440273 T 1 0.00492000 -0.02017500 -0.00451800 0.00492000 -0.02017500 -0.00451800 +Zn 7.07639426 3.96055363 13.21336289 T 1 -0.00136900 -0.00126600 0.00763500 -0.00136900 -0.00126600 0.00763500 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.09704662 9.03705231 12.06922091 T 1 0.02361900 0.01101900 0.03323900 0.02361900 0.01101900 0.03323900 +Zn 6.95841405 8.70894010 13.22255994 T 1 -0.07808200 -0.05169700 -0.03572800 -0.07808200 -0.05169700 -0.03572800 +Zn -2.84335449 14.07756276 13.18864279 T 1 0.00717400 0.01354700 0.01379700 0.00717400 0.01354700 0.01379700 +Zn -0.45391738 13.91415603 11.96696848 T 1 -0.00249900 0.00187600 -0.00590500 -0.00249900 0.00187600 -0.00590500 +Zn -1.69226650 11.40310184 11.92773030 T 1 -0.05056200 -0.04351500 0.06113700 -0.05056200 -0.04351500 0.06113700 +Zn 0.72810296 11.86630724 13.14948526 T 1 0.00736700 -0.00024900 0.00222400 0.00736700 -0.00024900 0.00222400 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35539495 1.35495493 11.95983358 T 1 -0.00256600 0.00333000 -0.00867000 -0.00256600 0.00333000 -0.00867000 +Zn 8.40193099 1.53157529 13.15928175 T 1 -0.00480700 -0.00085100 0.00744700 -0.00480700 -0.00085100 0.00744700 +Zn -1.10401192 6.39947106 13.16300094 T 1 0.00612400 -0.01978100 0.01715900 0.00612400 -0.01978100 0.01715900 +Zn 1.26781195 6.55798137 11.91045963 T 1 0.01127600 0.00582400 0.02553700 0.01127600 0.00582400 0.02553700 +Zn -0.02083458 3.99355860 11.97669035 T 1 0.00183200 -0.00233200 -0.00353800 0.00183200 -0.00233200 -0.00353800 +Zn 2.34294503 4.33198340 13.16618560 T 1 0.01865500 0.04969100 0.02292000 0.01865500 0.04969100 0.02292000 +C 3.72801743 8.60479361 14.07990641 T 2 1.04183300 0.70730200 -0.02672900 1.04183300 0.70730200 -0.02672900 +H 3.87001035 8.56908968 15.17031943 T 2 -0.11945900 -0.07312700 0.18366700 -0.11945900 -0.07312700 0.18366700 +O 5.11734769 9.53527960 13.67443249 T 2 -0.99300700 -0.81892800 0.22607300 -0.99300700 -0.81892800 0.22607300 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.48401091 energy=-56.48401091 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.42875217 9.03559370 11.80816547 T 1 0.03485100 0.01338100 -0.27750700 0.03485100 0.01338100 -0.27750700 +Zn 2.11858925 9.71709664 13.42753271 T 1 0.04031500 0.00847200 -0.02158200 0.04031500 0.00847200 -0.02158200 +Zn 1.69233573 14.62980131 13.15883332 T 1 0.00010100 -0.00022200 0.00045000 0.00010100 -0.00022200 0.00045000 +Zn 4.16823787 14.24995497 12.17296588 T 1 -0.00079000 0.02308400 -0.00766800 -0.00079000 0.02308400 -0.00766800 +Zn 3.01333389 11.78205279 11.84236968 T 1 0.00465400 0.00831700 -0.00646300 0.00465400 0.00831700 -0.00646300 +Zn 5.36916532 11.65142038 13.16616415 T 1 -0.04527100 -0.01887100 -0.01359000 -0.04527100 -0.01887100 -0.01359000 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 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F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.09974036 9.03600462 12.06705438 T 1 0.01806500 0.00538100 0.01519700 0.01806500 0.00538100 0.01519700 +Zn 6.96661534 8.71412439 13.22543492 T 1 -0.04662700 -0.02639200 -0.01342600 -0.04662700 -0.02639200 -0.01342600 +Zn -2.84360351 14.07607696 13.18744795 T 1 0.00468200 0.00580700 0.00668500 0.00468200 0.00580700 0.00668500 +Zn -0.45351336 13.91445797 11.96763279 T 1 0.00030000 0.00023700 -0.00592900 0.00030000 0.00023700 -0.00592900 +Zn -1.68779255 11.40790560 11.92162191 T 1 -0.02766600 -0.02272700 0.03470500 -0.02766600 -0.02272700 0.03470500 +Zn 0.72767123 11.86534595 13.14901357 T 1 0.00142200 0.00382200 0.00399800 0.00142200 0.00382200 0.00399800 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35532677 1.35440330 11.96066502 T 1 -0.00112100 0.00745100 -0.00623500 -0.00112100 0.00745100 -0.00623500 +Zn 8.40249464 1.53056836 13.15878774 T 1 -0.00489800 -0.00203300 0.00590100 -0.00489800 -0.00203300 0.00590100 +Zn -1.10423942 6.40190959 13.16137395 T 1 0.00244900 -0.01156400 0.00878200 0.00244900 -0.01156400 0.00878200 +Zn 1.26700821 6.55776585 11.90847022 T 1 0.00663500 0.00305700 0.01240500 0.00663500 0.00305700 0.01240500 +Zn -0.02119086 3.99366507 11.97660170 T 1 0.00199400 -0.00018900 -0.00017400 0.00199400 -0.00018900 -0.00017400 +Zn 2.34141751 4.32684669 13.16461130 T 1 0.00948000 0.02875400 0.01608300 0.00948000 0.02875400 0.01608300 +C 3.63535577 8.54290248 14.08003398 T 2 0.55370300 0.37179500 -0.00184200 0.55370300 0.37179500 -0.00184200 +H 3.88130702 8.57389610 15.15178564 T 2 -0.06320000 -0.03971800 0.14574400 -0.06320000 -0.03971800 0.14574400 +O 5.20291761 9.60807999 13.65215203 T 2 -0.53113800 -0.43996000 0.11914100 -0.53113800 -0.43996000 0.11914100 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.40322285 energy=-56.40322285 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.42301627 9.03297131 11.84929040 T 1 -0.00584400 -0.00517800 0.00078100 -0.00584400 -0.00517800 0.00078100 +Zn 2.11145985 9.71526101 13.43053324 T 1 0.00367600 -0.00289700 -0.00272600 0.00367600 -0.00289700 -0.00272600 +Zn 1.69276486 14.62923896 13.15866016 T 1 0.00316100 -0.00124500 -0.00074600 0.00316100 -0.00124500 -0.00074600 +Zn 4.16826221 14.24666765 12.17399680 T 1 0.00204600 -0.00031500 0.00016700 0.00204600 -0.00031500 0.00016700 +Zn 3.01286839 11.78091158 11.84375200 T 1 0.00095600 0.00110500 0.00134200 0.00095600 0.00110500 0.00134200 +Zn 5.37555872 11.65411685 13.16746029 T 1 0.00034200 0.00877200 -0.00108100 0.00034200 0.00877200 -0.00108100 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.01136387 1.66001706 12.02190333 T 1 -0.00054800 -0.00009900 0.00036400 -0.00054800 -0.00009900 0.00036400 +Zn 3.60069922 1.95254476 13.17170590 T 1 -0.00285600 -0.00465700 0.00116400 -0.00285600 -0.00465700 0.00116400 +Zn 3.58341262 6.66250474 13.23648213 T 1 0.00278000 -0.01072900 -0.00415000 0.00278000 -0.01072900 -0.00415000 +Zn 5.98258915 6.45913843 11.87699393 T 1 0.00148400 -0.00395100 0.00317900 0.00148400 -0.00395100 0.00317900 +Zn 4.65973738 4.16035484 12.00535536 T 1 -0.00027700 -0.00433300 0.00398200 -0.00027700 -0.00433300 0.00398200 +Zn 7.07615778 3.96017457 13.21201139 T 1 0.00307000 -0.00347800 -0.00064000 0.00307000 -0.00347800 -0.00064000 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.10070663 9.03490678 12.06392101 T 1 -0.00049600 -0.00064300 -0.00134300 -0.00049600 -0.00064300 -0.00134300 +Zn 6.97353701 8.71841432 13.22760044 T 1 0.00881500 0.00070800 -0.00051400 0.00881500 0.00070800 -0.00051400 +Zn -2.84323663 14.07565359 13.18614916 T 1 0.00268500 0.00136900 -0.00456800 0.00268500 0.00136900 -0.00456800 +Zn -0.45313749 13.91467936 11.96819626 T 1 0.00131400 0.00264000 -0.00158400 0.00131400 0.00264000 -0.00158400 +Zn -1.68282214 11.41213342 11.91628747 T 1 -0.00114900 0.00228900 0.00005300 -0.00114900 0.00228900 0.00005300 +Zn 0.72744252 11.86513237 13.14837330 T 1 0.00087400 0.00080500 -0.00214900 0.00087400 0.00080500 -0.00214900 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35512956 1.35385485 11.96141540 T 1 -0.00240500 0.00405900 -0.00136800 -0.00240500 0.00405900 -0.00136800 +Zn 8.40301862 1.52980030 13.15858019 T 1 -0.00227100 -0.00790000 0.00482600 -0.00227100 -0.00790000 0.00482600 +Zn -1.10449339 6.40386012 13.15980132 T 1 0.00184300 0.00295200 -0.00084900 0.00184300 0.00295200 -0.00084900 +Zn 1.26529604 6.55737227 11.90606311 T 1 0.00247300 -0.00198000 -0.00077000 0.00247300 -0.00198000 -0.00077000 +Zn -0.02141316 3.99390548 11.97683419 T 1 -0.00081600 -0.00051100 0.00101300 -0.00081600 -0.00051100 0.00101300 +Zn 2.33983799 4.32211519 13.16233181 T 1 -0.00073200 -0.00215700 -0.00025400 -0.00073200 -0.00215700 -0.00025400 +C 3.54921959 8.48383951 14.08294891 T 2 0.00056900 -0.00281500 0.00158400 0.00056900 -0.00281500 0.00158400 +H 3.89069739 8.58006429 15.12758317 T 2 0.00223500 -0.00057000 -0.00554000 0.00223500 -0.00057000 -0.00554000 +O 5.28597136 9.67408170 13.63440086 T 2 0.00118100 -0.00051300 -0.00190300 0.00118100 -0.00051300 -0.00190300 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.67217925 energy=-56.67217925 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.39496942 9.02368012 12.04109574 T 1 -0.04900500 -0.02052800 0.36959000 -0.04900500 -0.02052800 0.36959000 +Zn 2.05978623 9.69806136 13.44491162 T 1 -0.09266200 -0.02916100 0.02162700 -0.09266200 -0.02916100 0.02162700 +Zn 1.69641792 14.62636528 13.15841899 T 1 0.00958700 -0.00613100 -0.00127600 0.00958700 -0.00613100 -0.00127600 +Zn 4.16958918 14.23478350 12.17721893 T 1 0.00457800 -0.02378600 0.00788500 0.00457800 -0.02378600 0.00788500 +Zn 3.01151338 11.77233268 11.85023623 T 1 -0.00370500 -0.01642000 0.01349300 -0.00370500 -0.01642000 0.01349300 +Zn 5.39615304 11.71927829 13.16156721 T 1 0.03622600 0.12897600 -0.01015200 0.03622600 0.12897600 -0.01015200 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.01176201 1.66114958 12.02117326 T 1 -0.00032600 0.00179000 -0.00043800 -0.00032600 0.00179000 -0.00043800 +Zn 3.60469229 1.94430777 13.17048715 T 1 0.00353500 -0.01997800 -0.00108300 0.00353500 -0.01997800 -0.00108300 +Zn 3.55964839 6.59688403 13.24544663 T 1 -0.04091300 -0.12893600 0.01354500 -0.04091300 -0.12893600 0.01354500 +Zn 5.98086995 6.47014890 11.88002813 T 1 -0.00124500 0.01599200 0.00869600 -0.00124500 0.01599200 0.00869600 +Zn 4.65624099 4.17073760 12.01190389 T 1 -0.00667500 0.01642400 0.01495200 -0.00667500 0.01642400 0.01495200 +Zn 7.07294702 3.96090140 13.21249784 T 1 -0.00308900 -0.00243400 -0.00060200 -0.00308900 -0.00243400 -0.00060200 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 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F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.10256213 9.03072741 12.02899801 T 1 -0.00253300 -0.00718500 -0.06191500 -0.00253300 -0.00718500 -0.06191500 +Zn 7.02466420 8.72167386 13.23552200 T 1 0.09554000 0.01840300 0.01366900 0.09554000 0.01840300 0.01366900 +Zn -2.83652184 14.10316302 13.18643332 T 1 0.01732600 0.05020600 -0.00276700 0.01732600 0.05020600 -0.00276700 +Zn -0.45293827 13.92321452 11.97276237 T 1 0.00273200 0.01966900 0.00602700 0.00273200 0.01966900 0.00602700 +Zn -1.66903515 11.42893475 11.89008573 T 1 0.02524900 0.03612700 -0.05184000 0.02524900 0.03612700 -0.05184000 +Zn 0.72418803 11.86957412 13.14671976 T 1 -0.00301000 0.00547300 -0.00494000 -0.00301000 0.00547300 -0.00494000 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35467439 1.35396891 11.96158119 T 1 -0.00366500 0.00430600 -0.00080000 -0.00366500 0.00430600 -0.00080000 +Zn 8.40334911 1.52729978 13.16018742 T 1 -0.00120000 -0.01266000 0.00644700 -0.00120000 -0.01266000 0.00644700 +Zn -1.10213576 6.40335314 13.15726579 T 1 0.00629500 0.00426300 -0.00558500 0.00629500 0.00426300 -0.00558500 +Zn 1.25948218 6.54571224 11.88987504 T 1 -0.01038700 -0.02138900 -0.03022300 -0.01038700 -0.02138900 -0.03022300 +Zn -0.02784277 3.99262594 11.97520218 T 1 -0.01218200 -0.00412600 -0.00121300 -0.01218200 -0.00412600 -0.00121300 +Zn 2.32370849 4.28537843 13.15379656 T 1 -0.03166800 -0.07103000 -0.01663600 -0.03166800 -0.07103000 -0.01663600 +C 3.39278005 8.37914413 14.04374047 T 2 -0.29369500 -0.21082700 -0.07053800 -0.29369500 -0.21082700 -0.07053800 +H 3.91278050 8.59311042 15.00001112 T 2 0.04119000 0.01902500 -0.24488800 0.04119000 0.01902500 -0.24488800 +O 5.49241418 9.82528725 13.61737874 T 2 0.39355300 0.28955400 -0.03831900 0.39355300 0.28955400 -0.03831900 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.9488533 energy=-56.9488533 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.41340456 9.05471160 12.25900826 T 1 0.01429200 0.01945900 0.19664200 0.01429200 0.01945900 0.19664200 +Zn 1.96654641 9.65257282 13.46069238 T 1 -0.07436600 -0.03809300 0.01147900 -0.07436600 -0.03809300 0.01147900 +Zn 1.71147030 14.61239390 13.15559996 T 1 0.01397100 -0.01383600 -0.00076400 0.01397100 -0.01383600 -0.00076400 +Zn 4.17462570 14.21033519 12.18099959 T 1 0.00758800 -0.01986200 0.00183000 0.00758800 -0.01986200 0.00183000 +Zn 3.00684542 11.74661175 11.85642123 T 1 0.00073900 -0.01562100 0.00900700 0.00073900 -0.01562100 0.00900700 +Zn 5.41003423 11.84011967 13.14639672 T 1 0.01729200 0.11362300 -0.01052100 0.01729200 0.11362300 -0.01052100 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.01621620 1.66040117 12.01112793 T 1 0.00392100 -0.00264900 -0.00867100 0.00392100 -0.00264900 -0.00867100 +Zn 3.62740932 1.91596991 13.16881058 T 1 0.01562000 -0.02983000 -0.00031300 0.01562000 -0.02983000 -0.00031300 +Zn 3.51065723 6.51416611 13.26074235 T 1 -0.04386100 -0.07937400 0.01496200 -0.04386100 -0.07937400 0.01496200 +Zn 5.97765642 6.50524015 11.88392793 T 1 -0.00402700 0.02370900 0.00785200 -0.00402700 0.02370900 0.00785200 +Zn 4.65270252 4.19708243 12.03056184 T 1 -0.00295800 0.01780900 0.01849500 -0.00295800 0.01780900 0.01849500 +Zn 7.06187306 3.96808844 13.21945914 T 1 -0.00925600 0.00169900 0.00616500 -0.00925600 0.00169900 0.00616500 +Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.10596481 9.02215584 11.94405659 T 1 -0.00218500 -0.01137600 -0.07217700 -0.00218500 -0.01137600 -0.07217700 +Zn 7.10250347 8.74494854 13.25327549 T 1 0.06633000 0.02310000 0.01063100 0.06633000 0.02310000 0.01063100 +Zn -2.81933558 14.20112977 13.20028302 T 1 0.01500000 0.08160700 0.01155800 0.01500000 0.08160700 0.01155800 +Zn -0.45546610 13.94175085 11.98488924 T 1 -0.00161700 0.02158300 0.00629100 -0.00161700 0.02158300 0.00629100 +Zn -1.66148744 11.45487412 11.85286251 T 1 0.01154300 0.02487700 -0.03221300 0.01154300 0.02487700 -0.03221300 +Zn 0.71899887 11.87753922 13.14657347 T 1 -0.00267900 0.00401100 -0.00229200 -0.00267900 0.00401100 -0.00229200 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.35862825 1.37315038 11.96130631 T 1 -0.00263900 0.02353500 -0.00053800 -0.00263900 0.02353500 -0.00053800 +Zn 8.39686015 1.53743172 13.16668451 T 1 -0.00956300 -0.00090700 0.01433400 -0.00956300 -0.00090700 0.01433400 +Zn -1.09920642 6.40163941 13.15621992 T 1 0.00476100 -0.00212100 -0.00090800 0.00476100 -0.00212100 -0.00090800 +Zn 1.25266796 6.50368299 11.85896265 T 1 -0.00347200 -0.03229200 -0.02496800 -0.00347200 -0.03229200 -0.02496800 +Zn -0.04919472 3.97847595 11.96701022 T 1 -0.02042700 -0.00638900 -0.00844700 -0.02042700 -0.00638900 -0.00844700 +Zn 2.29721536 4.19917936 13.14901292 T 1 -0.02634800 -0.07772700 -0.00529300 -0.02634800 -0.07772700 -0.00529300 +C 3.32899174 8.32924354 13.98000901 T 2 -0.04761200 -0.04336100 -0.05312400 -0.04761200 -0.04336100 -0.05312400 +H 3.91841687 8.59310001 14.88148952 T 2 0.00442700 -0.00562500 -0.10707300 0.00442700 -0.00562500 -0.10707300 +O 5.67739125 9.97887762 13.61888173 T 2 0.18240700 0.13896400 0.01689800 0.18240700 0.13896400 0.01689800 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.13330697 energy=-57.13330697 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.55720689 9.19627736 12.37327498 T 1 0.07066900 0.06122400 0.04031900 0.07066900 0.06122400 0.04031900 +Zn 1.96516807 9.59924015 13.46541017 T 1 0.00025500 -0.02443600 -0.01375700 0.00025500 -0.02443600 -0.01375700 +Zn 1.67267686 14.60840574 13.13621518 T 1 -0.00959900 -0.00358800 -0.00422900 -0.00959900 -0.00358800 -0.00422900 +Zn 4.15155097 14.27351677 12.17889715 T 1 -0.00492800 0.03212400 -0.00962200 -0.00492800 0.03212400 -0.00962200 +Zn 3.00314394 11.73807265 11.85737396 T 1 0.00080800 0.00205700 0.00206000 0.00080800 0.00205700 0.00206000 +Zn 5.33251109 12.07791303 13.15561746 T 1 -0.03564300 0.11183400 0.00431700 -0.03564300 0.11183400 0.00431700 +Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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-0.02692900 0.03582500 0.01631000 -0.02692900 +O 6.05116630 10.27106750 13.43839962 T 2 0.18878800 0.15180000 -0.09075500 0.18878800 0.15180000 -0.09075500 +75 +Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-57.57555741 energy=-57.57555741 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-57.5885859 pbc="T T T" +Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.00041900 -0.02391300 0.02299100 0.00000000 +Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.00630800 0.01646400 -0.34393400 0.00000000 +Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.13633500 0.03041500 -0.32297100 0.00000000 +Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.17232600 0.06218300 0.06710600 0.00000000 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9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.05413200 0.08794800 0.32587900 0.00000000 +Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.04207800 -0.01953800 0.34372400 0.00000000 +Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.32324500 -0.00899900 -0.02557200 0.00000000 +Zn -0.01221944 9.05179784 11.98853374 T 1 -0.02337600 -0.00298700 0.00550500 -0.02337600 -0.00298700 0.00550500 0.00000000 +Zn 6.92596115 9.15735483 13.14642530 T 1 -0.00672100 -0.04572200 0.01147000 -0.00672100 -0.04572200 0.01147000 0.00000000 +Zn -2.78749327 14.89549062 13.09161648 T 1 -0.00624600 -0.01757600 -0.00496800 -0.00624600 -0.01757600 -0.00496800 0.00000000 +Zn -0.45309436 14.17555305 12.00027871 T 1 -0.03002300 -0.00664900 0.01090700 -0.03002300 -0.00664900 0.01090700 0.00000000 +Zn -1.46824109 11.55515334 11.98442523 T 1 -0.00521200 0.03242100 0.00779000 -0.00521200 0.03242100 0.00779000 0.00000000 +Zn 0.93084650 12.09063795 13.11649415 T 1 -0.00350700 0.02046800 -0.00488200 -0.00350700 0.02046800 -0.00488200 0.00000000 +Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.03204700 0.01125400 -0.01450800 0.00000000 +Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.02787900 -0.01528600 -0.38032600 0.00000000 +Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.11038400 -0.01303900 -0.32643600 0.00000000 +Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.21289000 -0.02654200 -0.01795800 0.00000000 +Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.25028100 -0.02864800 -0.03796800 0.00000000 +Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.13612900 0.03161300 -0.34750800 0.00000000 +Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01352200 0.03982900 0.30532700 0.00000000 +Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.02353100 -0.02500400 0.11727800 0.00000000 +Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.21704700 -0.02968800 -0.11295600 0.00000000 +Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.10713300 -0.00348000 0.20514800 0.00000000 +Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.09665200 0.01304800 0.23738600 0.00000000 +Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.31657500 0.11955700 -0.09354500 0.00000000 +Zn 1.34424023 1.87608061 11.96139024 T 1 0.00914900 0.00113400 -0.00658900 0.00914900 0.00113400 -0.00658900 0.00000000 +Zn 8.32157562 2.03377930 13.23316659 T 1 0.00208400 0.00678200 -0.00148800 0.00208400 0.00678200 -0.00148800 0.00000000 +Zn -1.14632534 6.81804951 13.17961706 T 1 0.00150400 0.00876900 -0.00866800 0.00150400 0.00876900 -0.00866800 0.00000000 +Zn 1.26591679 6.57011948 11.86426436 T 1 0.00655700 0.00183300 0.01650300 0.00655700 0.00183300 0.01650300 0.00000000 +Zn -0.10037954 4.23661753 11.92694895 T 1 -0.01749200 0.00039300 0.00344800 -0.01749200 0.00039300 0.00344800 0.00000000 +Zn 2.29684457 4.30041551 13.20978506 T 1 0.01398500 0.00540300 0.00210600 0.01398500 0.00540300 0.00210600 0.00000000 +C 3.80452104 8.56747216 13.69713899 T 2 0.00025400 0.03030300 -0.00228000 0.00025400 0.03030300 -0.00228000 0.00000000 +H 4.46386459 8.85531282 14.54059317 T 2 -0.01283800 0.00880700 -0.01426500 -0.01283800 0.00880700 -0.01426500 0.00000000 +O 6.74766265 11.07655188 13.55000176 T 2 0.01950400 0.03496400 -0.02161000 0.01950400 0.03496400 -0.02161000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz new file mode 100644 index 000000000..638ddb592 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz @@ -0,0 +1,910 @@ +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-596.05654562 energy=-596.05654562 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-596.11085183 pbc="T T T" +Y 4.72249208 0.89906762 16.36556352 T 1 0.00376600 -0.02985700 0.00838300 0.00376600 -0.02985700 0.00838300 0.00000000 +Y 1.09962279 4.38202752 14.39248128 T 1 0.00372500 -0.02167600 0.00904700 0.00372500 -0.02167600 0.00904700 0.00000000 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.21269600 0.19600300 -0.18414600 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00952100 -0.43129600 -0.71720300 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.22486700 0.60331500 -0.40959700 0.00000000 +Fe 3.62021041 4.91583261 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13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.63742206 2.91315586 17.77315741 T 2 -0.15532700 -0.07260500 0.09057200 -0.15532700 -0.07260500 0.09057200 +C 7.19525301 3.66194582 16.68831043 T 2 -0.34485400 0.00199500 0.03903900 -0.34485400 0.00199500 0.03903900 +H 5.60861484 3.25039808 17.98959859 T 2 -0.17523100 -0.13318900 0.16937700 -0.17523100 -0.13318900 0.16937700 +H 7.23165478 2.65649575 18.65570995 T 2 -0.02301600 -0.01114900 0.03659100 -0.02301600 -0.01114900 0.03659100 +O 6.93701756 4.84366621 16.22252696 T 2 0.05411000 0.10029100 0.21066900 0.05411000 0.10029100 0.21066900 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.36856853 energy=-595.36856853 pbc="T T T" +Y 4.66381891 0.87303119 16.41326641 T 1 0.02123800 0.01330200 -0.00831700 0.02123800 0.01330200 -0.00831700 +Y 1.06138129 4.36323440 14.38922524 T 1 0.01241100 -0.00092700 -0.00531500 0.01241100 -0.00092700 -0.00531500 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.98517001 3.38585742 14.44708225 T 1 -0.01893000 -0.01638400 0.00453500 -0.01893000 -0.01638400 0.00453500 +Fe 5.41981459 5.11905414 14.47820642 T 1 -0.11279100 -0.05195000 -0.12013100 -0.11279100 -0.05195000 -0.12013100 +Fe 7.41274482 1.67832343 16.18757993 T 1 0.00600800 0.05054800 -0.03821100 0.00600800 0.05054800 -0.03821100 +Fe 1.77861385 6.86740196 12.60905170 T 1 -0.00308700 -0.00119800 0.01107100 -0.00308700 -0.00119800 0.01107100 +Si 3.31074351 6.04483748 14.44959096 T 1 0.00089600 0.05317000 -0.02997000 0.00089600 0.05317000 -0.02997000 +Si 6.13792214 2.30828729 14.38293201 T 1 -0.01540600 0.02570400 -0.00947600 -0.01540600 0.02570400 -0.00947600 +Si 2.56770704 2.73505568 16.22278818 T 1 -0.00139900 0.00233800 0.00416400 -0.00139900 0.00233800 0.00416400 +Si 6.62475709 5.91397098 12.55417584 T 1 0.01197600 0.02303800 0.01780800 0.01197600 0.02303800 0.01780800 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.68076277 0.91254072 16.28515536 T 1 -0.01062800 0.00873900 0.00271700 -0.01062800 0.00873900 0.00271700 +Y 8.21980870 4.37496714 14.33092697 T 1 0.03811400 -0.02659700 -0.11374100 0.03811400 -0.02659700 -0.11374100 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.05580537 3.37002316 14.48125551 T 1 0.01615000 -0.00545500 -0.01889900 0.01615000 -0.00545500 -0.01889900 +Fe 12.26756705 5.20472587 14.28873031 T 1 -0.00446800 0.00630500 -0.00943500 -0.00446800 0.00630500 -0.00943500 +Fe 0.56980377 1.62888405 16.17781230 T 1 -0.00394300 -0.00551400 0.00409000 -0.00394300 -0.00551400 0.00409000 +Fe 8.81368994 6.94977325 12.56272066 T 1 0.01418700 0.02868800 0.00620400 0.01418700 0.02868800 0.00620400 +Si 10.28583607 6.30424547 14.33089144 T 1 -0.01095300 -0.00375600 0.00043000 -0.01095300 -0.00375600 0.00043000 +Si 13.24722163 2.36535539 14.45317185 T 1 0.00256100 -0.00341700 0.00162100 0.00256100 -0.00341700 0.00162100 +Si 9.47055460 2.76792318 16.30822391 T 1 -0.02175700 0.02461900 -0.00492600 -0.02175700 0.02461900 -0.00492600 +Si 13.71916489 5.95288363 12.57879612 T 1 -0.00938300 0.00342500 -0.00009000 -0.00938300 0.00342500 -0.00009000 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.78932611 2.98541925 17.68703238 T 2 -0.05433600 0.00365500 0.00507800 -0.05433600 0.00365500 0.00507800 +C 7.51285724 3.67012810 16.64850771 T 2 -0.34448300 0.34443900 -0.02329500 -0.34448300 0.34443900 -0.02329500 +H 5.77250364 3.38723997 17.82667796 T 2 -0.05034800 -0.05230100 0.11536000 -0.05034800 -0.05230100 0.11536000 +H 7.27888460 2.67284747 18.61776416 T 2 0.05890600 -0.05204700 -0.08205600 0.05890600 -0.05204700 -0.08205600 +O 6.85665505 4.75332026 16.01051587 T 2 0.42882900 -0.26348800 0.38079800 0.42882900 -0.26348800 0.38079800 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.01876321 energy=-595.01876321 pbc="T T T" +Y 4.65758312 0.86988635 16.41586973 T 1 0.00410700 -0.00247000 0.00132400 0.00410700 -0.00247000 0.00132400 +Y 1.06078185 4.36145493 14.39020638 T 1 0.00095900 0.00683900 -0.00311800 0.00095900 0.00683900 -0.00311800 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.99149421 3.38985968 14.44712656 T 1 0.00156600 0.00397000 -0.01013000 0.00156600 0.00397000 -0.01013000 +Fe 5.45374914 5.13422182 14.51455945 T 1 0.01317800 -0.01081200 0.00809100 0.01317800 -0.01081200 0.00809100 +Fe 7.41637507 1.66213122 16.20327680 T 1 0.00301900 -0.00036200 -0.00679000 0.00301900 -0.00036200 -0.00679000 +Fe 1.77891060 6.86894584 12.60456138 T 1 -0.00392900 -0.00169400 0.00613600 -0.00392900 -0.00169400 0.00613600 +Si 3.31120274 6.02706437 14.45539643 T 1 -0.00442100 0.00342500 0.00200500 -0.00442100 0.00342500 0.00200500 +Si 6.13834697 2.30178090 14.38843596 T 1 0.00369400 -0.00707600 -0.00168800 0.00369400 -0.00707600 -0.00168800 +Si 2.57029790 2.73781954 16.21897482 T 1 0.00138000 0.00687100 0.00894900 0.00138000 0.00687100 0.00894900 +Si 6.62131153 5.91019274 12.54735101 T 1 0.00336500 0.00671800 -0.00781400 0.00336500 0.00671800 -0.00781400 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.68439733 0.90839903 16.28416316 T 1 -0.00722900 0.00742500 -0.00379100 -0.00722900 0.00742500 -0.00379100 +Y 8.20630837 4.38549620 14.36788785 T 1 0.00899300 0.00098600 -0.01209600 0.00899300 0.00098600 -0.01209600 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.05215106 3.37171342 14.48695025 T 1 0.00201500 -0.00041900 0.00179600 0.00201500 -0.00041900 0.00179600 +Fe 12.27022192 5.20259720 14.29024361 T 1 -0.00051800 -0.00024700 -0.00388800 -0.00051800 -0.00024700 -0.00388800 +Fe 0.57078337 1.63250036 16.17638336 T 1 -0.00196900 -0.00344600 -0.00249400 -0.00196900 -0.00344600 -0.00249400 +Fe 8.81113333 6.93412370 12.55916460 T 1 -0.00370400 -0.00488200 -0.00635000 -0.00370400 -0.00488200 -0.00635000 +Si 10.28887108 6.30414980 14.33060243 T 1 -0.00315900 0.00125100 -0.00458500 -0.00315900 0.00125100 -0.00458500 +Si 13.24592486 2.36647439 14.45298470 T 1 -0.00727500 -0.00090000 0.00346100 -0.00727500 -0.00090000 0.00346100 +Si 9.48000752 2.76171847 16.31244661 T 1 -0.00353600 -0.00053100 -0.00220400 -0.00353600 -0.00053100 -0.00220400 +Si 13.72036532 5.95155181 12.57935467 T 1 0.00226600 0.00104100 -0.00038100 0.00226600 0.00104100 -0.00038100 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.80843755 2.98496951 17.68721930 T 2 -0.00424300 0.00300100 0.00455700 -0.00424300 0.00300100 0.00455700 +C 7.63883365 3.54889686 16.66432471 T 2 0.00246100 0.01223600 0.00108300 0.00246100 0.01223600 0.00108300 +H 5.79521475 3.40500917 17.78509212 T 2 0.00531400 0.00094800 -0.00193100 0.00531400 0.00094800 -0.00193100 +H 7.25851250 2.68762131 18.64405674 T 2 0.00653400 -0.00084200 -0.00768000 0.00653400 -0.00084200 -0.00768000 +O 6.71778974 4.85232452 15.88289683 T 2 0.00331200 0.00078200 -0.00061400 0.00331200 0.00078200 -0.00061400 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.46422902 energy=-595.46422902 pbc="T T T" +Y 4.65789007 0.87069432 16.42129102 T 1 0.00000100 0.01163200 0.03156500 0.00000100 0.01163200 0.03156500 +Y 1.05776239 4.36160671 14.39149110 T 1 -0.01326200 -0.00637600 0.00465800 -0.01326200 -0.00637600 0.00465800 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.99091291 3.38557721 14.44113309 T 1 0.00524200 -0.02039500 -0.03525700 0.00524200 -0.02039500 -0.03525700 +Fe 5.43968244 5.17038779 14.49078767 T 1 -0.06760200 0.20183000 -0.12355100 -0.06760200 0.20183000 -0.12355100 +Fe 7.42173631 1.64170044 16.20585302 T 1 0.04306900 -0.11033200 0.01516100 0.04306900 -0.11033200 0.01516100 +Fe 1.78155098 6.86903647 12.60272925 T 1 0.00565700 0.00125500 -0.01195500 0.00565700 0.00125500 -0.01195500 +Si 3.29723995 6.02802457 14.45527029 T 1 -0.06587000 -0.00707000 -0.00985000 -0.06587000 -0.00707000 -0.00985000 +Si 6.13609802 2.29723892 14.38756237 T 1 -0.02651600 -0.01743000 -0.00309300 -0.02651600 -0.01743000 -0.00309300 +Si 2.56958965 2.73968901 16.21946278 T 1 0.00305300 0.01366600 -0.00796000 0.00305300 0.01366600 -0.00796000 +Si 6.62420496 5.91525212 12.53844784 T 1 0.01621300 0.02053900 -0.03381700 0.01621300 0.02053900 -0.03381700 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.69500033 0.89755642 16.28162188 T 1 0.07373800 -0.05775900 -0.01416100 0.07373800 -0.05775900 -0.01416100 +Y 8.18086497 4.38927014 14.41422093 T 1 -0.13920900 0.02502200 0.25732800 -0.13920900 0.02502200 0.25732800 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.05153719 3.37316388 14.49009908 T 1 0.01148700 0.01510700 0.01609200 0.01148700 0.01510700 0.01609200 +Fe 12.27046562 5.20196068 14.29062254 T 1 0.00155000 -0.00836300 -0.00621200 0.00155000 -0.00836300 -0.00621200 +Fe 0.57207529 1.63293246 16.17522908 T 1 0.00942200 0.00780800 -0.00317600 0.00942200 0.00780800 -0.00317600 +Fe 8.81973558 6.92174463 12.55294069 T 1 0.04825100 -0.06993000 -0.03456300 0.04825100 -0.06993000 -0.03456300 +Si 10.28621054 6.30355409 14.32861251 T 1 -0.00840000 -0.00444700 -0.00593300 -0.00840000 -0.00444700 -0.00593300 +Si 13.24527555 2.36663935 14.45243253 T 1 0.00197700 0.00186300 -0.00018900 0.00197700 0.00186300 -0.00018900 +Si 9.51254514 2.73985298 16.31406824 T 1 0.17742200 -0.11541100 0.01010900 0.17742200 -0.11541100 0.01010900 +Si 13.72295503 5.94949196 12.57951501 T 1 0.01151900 -0.01662400 -0.00086000 0.01151900 -0.01662400 -0.00086000 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.82598533 2.97217905 17.70068582 T 2 0.10211000 -0.06931500 0.07601400 0.10211000 -0.06931500 0.07601400 +C 7.77432370 3.41187718 16.73113839 T 2 0.76974600 -0.74136500 0.36547000 0.76974600 -0.74136500 0.36547000 +H 5.81950853 3.42061061 17.76010361 T 2 0.13714700 0.08498400 -0.15543100 0.13714700 0.08498400 -0.15543100 +H 7.23564503 2.67697951 18.67457421 T 2 -0.13159100 -0.06153000 0.17644400 -0.13159100 -0.06153000 0.17644400 +O 6.59243726 5.01256879 15.77428085 T 2 -0.68929800 0.89093100 -0.59123400 -0.68929800 0.89093100 -0.59123400 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.96551808 energy=-595.96551808 pbc="T T T" +Y 4.66284696 0.87093627 16.42910562 T 1 0.01891200 -0.00165500 0.03195800 0.01891200 -0.00165500 0.03195800 +Y 1.05226759 4.35477826 14.39441860 T 1 -0.02048200 -0.00726100 0.00197400 -0.02048200 -0.00726100 0.00197400 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.99410471 3.37667374 14.42903168 T 1 0.02625300 -0.02746900 -0.04487000 0.02625300 -0.02746900 -0.04487000 +Fe 5.39466739 5.23471201 14.42726593 T 1 -0.14597800 0.19834700 -0.20329900 -0.14597800 0.19834700 -0.20329900 +Fe 7.44339217 1.61115793 16.21087821 T 1 0.05791400 -0.07889500 0.01597200 0.05791400 -0.07889500 0.01597200 +Fe 1.77907955 6.86758615 12.59531502 T 1 0.00446900 -0.01623100 -0.01465700 0.00446900 -0.01623100 -0.01465700 +Si 3.26279005 6.04118508 14.44331579 T 1 -0.09499100 0.04466800 -0.04377100 -0.09499100 0.04466800 -0.04377100 +Si 6.13386229 2.29007853 14.38943650 T 1 0.00991300 -0.03297100 0.02235800 0.00991300 -0.03297100 0.02235800 +Si 2.57483396 2.74493917 16.21584484 T 1 0.02658700 0.02080000 -0.01217500 0.02658700 0.02080000 -0.01217500 +Si 6.63524027 5.91872902 12.52587803 T 1 0.02427500 0.01940000 -0.03602200 0.02427500 0.01940000 -0.03602200 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.72174356 0.87090572 16.28124493 T 1 0.06983900 -0.08634700 -0.00001800 0.06983900 -0.08634700 -0.00001800 +Y 8.14491120 4.39668989 14.48915811 T 1 -0.11134100 0.03634600 0.22551100 -0.11134100 0.03634600 0.22551100 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.05540430 3.37567235 14.49020693 T 1 0.00265800 -0.00082100 0.00345000 0.00265800 -0.00082100 0.00345000 +Fe 12.27010459 5.19983824 14.28982689 T 1 0.01813700 -0.00501500 -0.00805400 0.01813700 -0.00501500 -0.00805400 +Fe 0.57910871 1.63887791 16.17482796 T 1 0.01669700 0.00486300 -0.01487500 0.01669700 0.00486300 -0.01487500 +Fe 8.83359321 6.89906058 12.54395558 T 1 0.03671800 -0.06658300 -0.03513100 0.03671800 -0.06658300 -0.03513100 +Si 10.27965971 6.29600398 14.33222730 T 1 -0.02021400 -0.02703800 -0.00901800 -0.02021400 -0.02703800 -0.00901800 +Si 13.24492056 2.36322202 14.45348155 T 1 -0.00449900 0.00907900 -0.01788400 -0.00449900 0.00907900 -0.01788400 +Si 9.57186987 2.69890086 16.32173963 T 1 0.20163400 -0.13152500 0.01333500 0.20163400 -0.13152500 0.01333500 +Si 13.73128476 5.93830872 12.57749276 T 1 0.01482700 -0.03643900 -0.00880500 0.01482700 -0.03643900 -0.00880500 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.86213881 2.94770360 17.72200111 T 2 0.12309700 -0.07170000 0.06768100 0.12309700 -0.07170000 0.06768100 +C 7.89782239 3.31412595 16.81703032 T 2 0.38560900 -0.30426100 0.24759300 0.38560900 -0.30426100 0.24759300 +H 5.87799631 3.44923810 17.70444484 T 2 0.19587400 0.10156000 -0.14224500 0.19587400 0.10156000 -0.14224500 +H 7.18223227 2.63979953 18.72576724 T 2 -0.14555200 -0.10548600 0.16285600 -0.14555200 -0.10548600 0.16285600 +O 6.51050664 5.19489758 15.70050037 T 2 -0.26309600 0.56852700 -0.20774400 -0.26309600 0.56852700 -0.20774400 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.24082417 energy=-596.24082417 pbc="T T T" +Y 4.67950652 0.87736323 16.43517668 T 1 0.03493400 0.00039100 -0.00132100 0.03493400 0.00039100 -0.00132100 +Y 1.05221750 4.35039808 14.39927397 T 1 0.00137300 -0.01799500 0.00971900 0.00137300 -0.01799500 0.00971900 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.02102331 3.36403471 14.41369224 T 1 0.01925300 -0.00574100 -0.02159000 0.01925300 -0.00574100 -0.02159000 +Fe 5.34771610 5.30221721 14.38018204 T 1 -0.06273700 0.10314500 -0.05171200 -0.06273700 0.10314500 -0.05171200 +Fe 7.47180622 1.59854259 16.22169515 T 1 0.04076900 -0.01909900 0.01259500 0.04076900 -0.01909900 0.01259500 +Fe 1.77232320 6.86824064 12.58323062 T 1 -0.02022600 0.00183500 -0.01156700 -0.02022600 0.00183500 -0.01156700 +Si 3.21986796 6.08524709 14.41141680 T 1 -0.05721300 0.05986700 -0.02849600 -0.05721300 0.05986700 -0.02849600 +Si 6.15116144 2.28252027 14.39245771 T 1 0.00920400 -0.01893800 0.01557400 0.00920400 -0.01893800 0.01557400 +Si 2.59180829 2.75143695 16.20358197 T 1 0.02884700 0.02601600 -0.00274100 0.02884700 0.02601600 -0.00274100 +Si 6.64726992 5.91635395 12.51435894 T 1 0.01714600 -0.00887800 -0.01166700 0.01714600 -0.00887800 -0.01166700 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.75471291 0.83023417 16.28471984 T 1 0.04750300 -0.04823400 0.00255900 0.04750300 -0.04823400 0.00255900 +Y 8.10240859 4.42105750 14.58972362 T 1 -0.05748700 0.02133700 0.13027600 -0.05748700 0.02133700 0.13027600 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.05611209 3.37450027 14.48962244 T 1 0.00373700 0.00634600 -0.00293200 0.00373700 0.00634600 -0.00293200 +Fe 12.27888398 5.19135128 14.28715031 T 1 -0.01189400 -0.00670400 0.00415200 -0.01189400 -0.00670400 0.00415200 +Fe 0.58888238 1.65306335 16.16791389 T 1 0.02196300 0.01464000 -0.00072800 0.02196300 0.01464000 -0.00072800 +Fe 8.84499363 6.88061007 12.53660256 T 1 0.01511600 -0.04684700 -0.02111100 0.01511600 -0.04684700 -0.02111100 +Si 10.27480007 6.27385662 14.33556075 T 1 -0.02124700 -0.02693000 0.01715300 -0.02124700 -0.02693000 0.01715300 +Si 13.24323672 2.36444289 14.45405085 T 1 -0.01445300 -0.00770700 0.00303700 -0.01445300 -0.00770700 0.00303700 +Si 9.63576655 2.65036067 16.33578747 T 1 0.06457800 -0.05744200 0.01558700 0.06457800 -0.05744200 0.01558700 +Si 13.74428629 5.91586455 12.56969743 T 1 0.01136400 -0.02337500 -0.00354000 0.01136400 -0.02337500 -0.00354000 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.91226066 2.92392325 17.75707946 T 2 0.06508200 -0.02844600 0.04417500 0.06508200 -0.02844600 0.04417500 +C 8.00372688 3.25084992 16.90499207 T 2 0.15421900 -0.07885600 0.13520300 0.15421900 -0.07885600 0.13520300 +H 5.97337438 3.49922138 17.67985322 T 2 0.12440400 0.05046400 -0.06665000 0.12440400 0.05046400 -0.06665000 +H 7.13214594 2.57665870 18.77720717 T 2 -0.05995900 -0.08277900 0.06605300 -0.05995900 -0.08277900 0.06605300 +O 6.46019694 5.38913768 15.65397942 T 2 -0.06351700 0.25493200 -0.08945000 -0.06351700 0.25493200 -0.08945000 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.34253842 energy=-596.34253842 pbc="T T T" +Y 4.70915025 0.88907182 16.40765739 T 1 0.00153900 -0.00362600 -0.00649900 0.00153900 -0.00362600 -0.00649900 +Y 1.06982585 4.34923419 14.40092320 T 1 -0.00384900 0.00608600 -0.00117700 -0.00384900 0.00608600 -0.00117700 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.06611621 3.35310075 14.40242678 T 1 -0.00703500 -0.00704500 0.00559200 -0.00703500 -0.00704500 0.00559200 +Fe 5.28937544 5.35806078 14.35984974 T 1 -0.01946400 0.00151200 -0.00693900 -0.01946400 0.00151200 -0.00693900 +Fe 7.51827066 1.59899723 16.23195696 T 1 -0.00207900 0.00424800 0.02561700 -0.00207900 0.00424800 0.02561700 +Fe 1.74520184 6.88551843 12.56750860 T 1 -0.00154100 0.00309600 -0.00914900 -0.00154100 0.00309600 -0.00914900 +Si 3.17348336 6.18072217 14.35176178 T 1 -0.00703600 0.00663800 -0.00559900 -0.00703600 0.00663800 -0.00559900 +Si 6.18970152 2.28139712 14.39145588 T 1 -0.00314400 -0.00512500 0.01157500 -0.00314400 -0.00512500 0.01157500 +Si 2.62024311 2.76048549 16.18792604 T 1 0.00788500 0.01018700 0.00197900 0.00788500 0.01018700 0.00197900 +Si 6.65203148 5.90081592 12.50778513 T 1 0.00633600 -0.00469500 0.01364800 0.00633600 -0.00469500 0.01364800 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.01151100 0.02475300 -0.00484800 0.01151100 +Fe 0.59997724 1.68772716 16.16092909 T 1 0.00328700 0.00640300 -0.00795700 0.00328700 0.00640300 -0.00795700 +Fe 8.84574542 6.85631594 12.52664987 T 1 0.00433500 -0.00075300 0.00707400 0.00433500 -0.00075300 0.00707400 +Si 10.25944706 6.25650729 14.34253514 T 1 0.01167300 -0.01441800 -0.00152300 0.01167300 -0.01441800 -0.00152300 +Si 13.24494229 2.36899020 14.45584486 T 1 -0.00132600 -0.00202100 0.00622700 -0.00132600 -0.00202100 0.00622700 +Si 9.69728433 2.62740382 16.33344269 T 1 0.01392900 -0.00228300 0.01081400 0.01392900 -0.00228300 0.01081400 +Si 13.75049207 5.88873023 12.56403139 T 1 -0.00311300 -0.00172900 -0.00280100 -0.00311300 -0.00172900 -0.00280100 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 6.99520979 2.89238465 17.80758121 T 2 -0.00930000 -0.03040400 0.00055400 -0.00930000 -0.03040400 0.00055400 +C 8.11181576 3.21178663 16.98990978 T 2 0.03023600 0.01992200 -0.00498600 0.03023600 0.01992200 -0.00498600 +H 6.09494854 3.52125196 17.71816977 T 2 0.01046200 0.01039700 0.02365500 0.01046200 0.01039700 0.02365500 +H 7.15164822 2.47329563 18.81301975 T 2 -0.00221000 -0.02072400 0.04492700 -0.00221000 -0.02072400 0.04492700 +O 6.42494809 -1.49326372 19.36581567 T 2 -0.00570000 0.01943200 -0.01688400 -0.00570000 0.01943200 -0.01688400 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.06474963 energy=-596.06474963 pbc="T T T" +Y 4.76845587 0.87932870 16.42363486 T 1 0.01114900 -0.01440100 -0.00724000 0.01114900 -0.01440100 -0.00724000 +Y 1.12848427 4.34411530 14.42570420 T 1 0.01579400 0.01770000 -0.00108600 0.01579400 0.01770000 -0.00108600 +Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.03813095 3.19469269 14.42168533 T 1 -0.01349600 -0.02737400 0.00841800 -0.01349600 -0.02737400 0.00841800 +Fe 4.94971539 5.20848964 14.31834959 T 1 -0.07352300 -0.01519600 -0.01394200 -0.07352300 -0.01519600 -0.01394200 +Fe 7.52767259 1.64472916 16.19791990 T 1 -0.00287100 0.00100600 -0.02284100 -0.00287100 0.00100600 -0.02284100 +Fe 1.69186891 6.94584568 12.54036081 T 1 -0.01480900 0.01431000 -0.01456600 -0.01480900 0.01431000 -0.01456600 +Si 3.04193324 6.38436317 14.30488574 T 1 -0.04036500 0.07160800 -0.02442200 -0.04036500 0.07160800 -0.02442200 +Si 6.18983065 2.28039200 14.38530593 T 1 -0.00717200 0.00861200 0.00299800 -0.00717200 0.00861200 0.00299800 +Si 2.61272720 2.66284346 16.25005283 T 1 -0.01653200 0.00406600 0.01597100 -0.01653200 0.00406600 0.01597100 +Si 6.76168604 5.89404793 12.58035548 T 1 0.04581900 0.01243300 0.03735500 0.04581900 0.01243300 0.03735500 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.78647350 0.79368102 16.29980675 T 1 0.01303500 -0.00346300 -0.00731200 0.01303500 -0.00346300 -0.00731200 +Y 8.09277399 4.40302405 14.63832797 T 1 0.02017300 -0.01061000 -0.04441700 0.02017300 -0.01061000 -0.04441700 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.03560170 3.38521114 14.49155831 T 1 0.00545400 -0.00894800 -0.00103400 0.00545400 -0.00894800 -0.00103400 +Fe 12.31516450 5.15162396 14.30595274 T 1 0.01474100 -0.00322600 -0.00347300 0.01474100 -0.00322600 -0.00347300 +Fe 0.54060088 1.72659308 16.13808453 T 1 -0.01196200 0.01184800 -0.00659200 -0.01196200 0.01184800 -0.00659200 +Fe 8.91730638 6.90227228 12.51858007 T 1 0.02334200 0.02588900 -0.01033100 0.02334200 0.02588900 -0.01033100 +Si 10.29296068 6.20986843 14.37165457 T 1 0.00747300 -0.00666600 0.00983400 0.00747300 -0.00666600 0.00983400 +Si 13.23548404 2.40009759 14.45294591 T 1 0.00601200 0.01220900 -0.00778000 0.00601200 0.01220900 -0.00778000 +Si 9.69983081 2.62929251 16.35719883 T 1 0.01247700 -0.01887000 0.00776200 0.01247700 -0.01887000 0.00776200 +Si 13.74719694 5.87329250 12.56986738 T 1 0.00782800 -0.00978500 -0.01396300 0.00782800 -0.00978500 -0.01396300 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 7.00030764 2.90862747 17.78388370 T 2 0.01950600 0.01154100 -0.01934500 0.01950600 0.01154100 -0.01934500 +C 8.07640591 3.29585824 16.92204790 T 2 -0.00132300 0.02617300 -0.01956900 -0.00132300 0.02617300 -0.01956900 +H 6.06668474 3.49647430 17.74842070 T 2 0.00762600 0.00684500 -0.00894400 0.00762600 0.00684500 -0.00894400 +H 7.20637703 2.49377573 18.78346997 T 2 0.00838500 -0.02449800 0.01245300 0.00838500 -0.02449800 0.01245300 +O 6.55851192 -0.98303196 18.17995344 T 2 0.04244800 0.14144000 -0.35444700 0.04244800 0.14144000 -0.35444700 +89 +Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-595.66828522 energy=-595.66828522 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-595.71460062 pbc="T T T" +Y 4.78668935 0.84749471 16.34541931 T 1 -0.01299600 0.00798200 -0.00302900 -0.01299600 0.00798200 -0.00302900 0.00000000 +Y 1.14269225 4.37864139 14.42019558 T 1 -0.01097200 0.00571200 0.00197500 -0.01097200 0.00571200 0.00197500 0.00000000 +Fe 7.16034842 0.16212869 14.39495659 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0.00116800 -0.01181700 0.00250100 0.00116800 -0.01181700 0.00000000 +Si 6.20787245 2.36985430 14.41023336 T 1 -0.01187700 0.01262500 -0.00518600 -0.01187700 0.01262500 -0.00518600 0.00000000 +Si 2.62219385 2.68350612 16.23935996 T 1 -0.00931300 0.00511900 0.00547000 -0.00931300 0.00511900 0.00547000 0.00000000 +Si 6.61473390 5.83899894 12.55756406 T 1 0.02575100 0.01547700 0.02024100 0.02575100 0.01547700 0.02024100 0.00000000 +Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04567200 0.07166900 0.13502500 0.00000000 +Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.02316400 0.08756100 0.08866900 0.00000000 +Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.00322000 0.15146000 0.04299900 0.00000000 +Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.00714900 -0.29582600 -0.05200300 0.00000000 +Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.00807000 0.11646900 0.01350800 0.00000000 +Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.04037500 -0.31012900 -0.04501600 0.00000000 +Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.31711500 -0.08919800 -0.07928800 0.00000000 +Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.08672000 0.29220800 0.15390500 0.00000000 +Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.08932500 0.23050000 0.07592300 0.00000000 +Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.30219300 -0.09658500 -0.02815200 0.00000000 +Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.16559700 0.25454400 0.54465600 0.00000000 +Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.06288600 -0.12940800 -0.06806700 0.00000000 +Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.16362700 0.12509800 0.20945400 0.00000000 +Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.06233000 -0.06875500 0.03140100 0.00000000 +Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33442600 -0.21734600 -0.34012800 0.00000000 +Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.33749100 -0.21747200 -0.35314700 0.00000000 +Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.56444900 0.91188700 1.24966300 0.00000000 +Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65164900 -0.00336500 1.62915600 0.00000000 +Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.57764900 0.90723900 1.24718800 0.00000000 +Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.65973300 -0.00124800 1.61299100 0.00000000 +Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.13939400 0.17278600 -0.45030900 0.00000000 +Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.49100100 -0.19308900 -0.56644200 0.00000000 +Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.50083300 -0.15416500 -0.57461900 0.00000000 +Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.14903300 0.15461400 -0.46729500 0.00000000 +Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.04792300 -0.05935600 -0.24593700 0.00000000 +Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.44538200 -0.48203000 -0.90189000 0.00000000 +Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.06243900 -0.06686800 -0.23013500 0.00000000 +Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45493800 -0.49358400 -0.89594700 0.00000000 +Y 11.78606504 0.81225206 16.24766622 T 1 -0.00611700 0.00893500 0.00704100 -0.00611700 0.00893500 0.00704100 0.00000000 +Y 8.20625826 4.37612974 14.44331811 T 1 0.00739200 -0.01483100 0.00278700 0.00739200 -0.01483100 0.00278700 0.00000000 +Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.18725200 0.19411500 -0.22709100 0.00000000 +Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.08799000 -0.19260200 -0.28581900 0.00000000 +Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.21049900 0.23078200 -0.36878000 0.00000000 +Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.05674700 -0.26687200 -0.58100000 0.00000000 +Fe 11.14411466 3.37646765 14.43641179 T 1 -0.01962600 0.00138800 0.00120300 -0.01962600 0.00138800 0.00120300 0.00000000 +Fe 12.30013095 5.22828831 14.29303437 T 1 0.01295100 -0.00592500 -0.00104300 0.01295100 -0.00592500 -0.00104300 0.00000000 +Fe 0.56735401 1.70858462 16.16450095 T 1 0.01506300 -0.00282100 0.00314600 0.01506300 -0.00282100 0.00314600 0.00000000 +Fe 8.75890980 6.86936291 12.60749041 T 1 -0.00016100 0.01054700 -0.00357500 -0.00016100 0.01054700 -0.00357500 0.00000000 +Si 10.30311760 6.29103499 14.33201681 T 1 0.00994800 -0.00778200 -0.00498400 0.00994800 -0.00778200 -0.00498400 0.00000000 +Si 13.30012575 2.37819530 14.43579087 T 1 -0.01642200 0.00573800 -0.00899100 -0.01642200 0.00573800 -0.00899100 0.00000000 +Si 9.78494205 2.71474896 16.27172788 T 1 0.02030700 -0.00494100 -0.00679000 0.02030700 -0.00494100 -0.00679000 0.00000000 +Si 13.74797315 5.88634419 12.56869425 T 1 0.00462000 0.00658700 -0.00505200 0.00462000 0.00658700 -0.00505200 0.00000000 +Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04318300 0.13872600 0.15400400 0.00000000 +Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00531400 0.16730500 0.16505800 0.00000000 +Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.01265900 0.16761200 0.04506000 0.00000000 +Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.02838900 -0.29739400 -0.04814200 0.00000000 +Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00002300 0.15256400 0.02879600 0.00000000 +Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.03418200 -0.31764100 -0.01278200 0.00000000 +Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.32163200 -0.07776700 -0.03095700 0.00000000 +Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.01238700 0.08684500 0.10991800 0.00000000 +Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.10469200 0.08655600 0.14447800 0.00000000 +Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.29679700 -0.16257300 0.03406700 0.00000000 +Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.07420900 0.34089300 0.47054000 0.00000000 +Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.04853700 -0.12497200 -0.10352500 0.00000000 +Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.09293600 0.10332400 0.48423300 0.00000000 +Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.05283600 -0.13685500 -0.08354800 0.00000000 +Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33776100 -0.21440800 -0.34778000 0.00000000 +Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.33315700 -0.22877400 -0.35663500 0.00000000 +Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.58351700 0.92274500 1.25428200 0.00000000 +Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65648400 0.01411400 1.61837500 0.00000000 +Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.58686300 0.92339600 1.25908100 0.00000000 +Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.64993200 -0.01001700 1.61146600 0.00000000 +Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.15552700 0.15864400 -0.47227200 0.00000000 +Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.48998700 -0.19995400 -0.56004300 0.00000000 +Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.48776200 -0.20789300 -0.57517100 0.00000000 +Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.16060800 0.13963300 -0.46377800 0.00000000 +Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.05187600 -0.05476300 -0.22998100 0.00000000 +Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.45660300 -0.48580400 -0.88233900 0.00000000 +Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.05478500 -0.07411300 -0.23111900 0.00000000 +Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45938500 -0.47820200 -0.89561500 0.00000000 +C 7.83141646 4.79898704 17.24788570 T 2 -0.00841400 0.01917500 -0.01528900 -0.00841400 0.01917500 -0.01528900 0.00000000 +C 8.14320590 3.52796370 16.83099893 T 2 0.00098900 0.02247200 0.00916600 0.00098900 0.02247200 0.00916600 0.00000000 +H 6.78668149 5.09958452 17.42107286 T 2 0.00277400 -0.02143900 0.01790500 0.00277400 -0.02143900 0.01790500 0.00000000 +H 8.59865022 5.50436268 17.59802387 T 2 -0.02986900 0.00392700 -0.02715600 -0.02986900 0.00392700 -0.02715600 0.00000000 +O 6.98316929 0.43294333 17.19068321 T 2 -0.00051200 0.01923200 0.00333800 -0.00051200 0.01923200 0.00333800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz new file mode 100644 index 000000000..4f9512bbe --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz @@ -0,0 +1,840 @@ +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-209.76046388 energy=-209.76046388 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-209.75582176 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00185100 -0.00803700 0.05965100 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00168800 0.05903500 0.09381200 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00544800 -0.06695200 0.16852200 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.01366900 0.21599100 0.14883300 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.12443100 -0.22257400 -0.05763800 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02357800 -0.04476300 0.01470000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.12038900 -0.23367300 -0.07826500 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02184300 -0.05792800 0.02760100 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00289300 -0.05574200 -0.01023500 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.03683000 0.03533700 0.11117500 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00986900 -0.05447400 -0.01620100 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.05239700 0.04420400 0.09414600 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00028800 0.12133000 -0.40498000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.02058700 0.05035300 -0.15029400 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00159500 0.37248700 0.09854900 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00954300 0.03480700 0.10990700 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00439500 0.44154900 -0.08965400 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00133400 0.06029200 -0.02330200 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00186800 0.00294700 0.03134500 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00156900 -0.17786000 -0.18527300 0.00000000 +Sr 14.38398790 9.11785409 21.71024300 T 1 -0.00129000 0.00662200 0.00132700 -0.00129000 0.00662200 0.00132700 0.00000000 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.01087800 -0.09792200 -0.27019500 0.00000000 +Sr 1.60805179 3.52829778 18.67575560 T 1 0.00420300 -0.00604000 -0.00943800 0.00420300 -0.00604000 -0.00943800 0.00000000 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00595000 -0.15970900 0.08918800 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.03671800 -0.05233000 0.11354700 0.00000000 +Zn 6.31539096 6.34516669 20.20168007 T 1 -0.04263200 0.01508400 0.00112600 -0.04263200 0.01508400 0.00112600 0.00000000 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.02210500 -0.06623700 0.19405700 0.00000000 +Zn 3.06110177 6.30518147 20.28664468 T 1 -0.00047000 0.00208300 -0.00168800 -0.00047000 0.00208300 -0.00168800 0.00000000 +Zn 12.77767966 1.08009825 17.05119878 T 1 0.01400400 -0.01157100 0.00371900 0.01400400 -0.01157100 0.00371900 0.00000000 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.01414300 -0.00717100 0.05209800 0.00000000 +Zn 3.20005328 1.02225339 17.10200270 T 1 -0.00802600 -0.00308900 0.02037500 -0.00802600 -0.00308900 0.02037500 0.00000000 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00952100 0.01532200 0.05601600 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00825500 0.23346700 -0.29409800 0.00000000 +Ge 4.72635595 7.77368415 21.71823632 T 1 0.00251900 -0.01447600 -0.00800200 0.00251900 -0.01447600 -0.00800200 0.00000000 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00426100 -0.17954400 0.06559600 0.00000000 +Ge 4.68068237 4.94995549 18.64416745 T 1 0.02130400 0.00864800 0.00220200 0.02130400 0.00864800 0.00220200 0.00000000 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.02504800 -0.04208200 -0.02064000 0.00000000 +Ge 4.78139793 2.38148727 18.66728219 T 1 -0.01093400 -0.00519500 -0.00525800 -0.01093400 -0.00519500 -0.00525800 0.00000000 +Ge 4.76826400 10.28977067 21.75868310 T 1 -0.01816500 -0.00380500 0.01440300 -0.01816500 -0.00380500 0.01440300 0.00000000 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.02145300 -0.08780800 0.00174300 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 -0.00155000 -0.01433600 0.11598800 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00153600 0.06081100 0.09225300 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00093100 -0.08069800 0.15231400 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00973800 0.20934800 0.15050600 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.13016100 -0.24208200 -0.07414200 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02672600 -0.05315700 0.02396000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.12845400 -0.22206200 -0.05249100 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02094100 -0.03500200 0.01002000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00444000 -0.04542200 -0.01472600 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.04690000 0.04746900 0.08459000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00819700 -0.04326600 -0.01115900 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.03642200 0.03533800 0.10187600 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00647500 0.12553600 -0.37301500 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.03563700 0.05244700 -0.15518200 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00477100 0.38470800 0.09882900 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00976100 0.02460100 0.10543400 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00514900 0.43095000 -0.08933200 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00241500 0.05591900 -0.05412500 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00709400 -0.01870200 0.03547300 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.02168100 -0.19316900 -0.16172200 0.00000000 +Sr 8.00269432 9.00426739 21.69319222 T 1 0.00058200 0.00419800 0.01078000 0.00058200 0.00419800 0.01078000 0.00000000 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00883600 -0.06425600 -0.27400200 0.00000000 +Sr 7.99109066 3.49323452 18.90873317 T 1 0.00458900 -0.00124200 0.00883100 0.00458900 -0.00124200 0.00883100 0.00000000 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00076100 -0.09508700 0.04922700 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.01037100 -0.06639300 0.18808500 0.00000000 +Zn 12.93291386 6.30849550 20.29086203 T 1 0.01339300 0.00526400 0.00675800 0.01339300 0.00526400 0.00675800 0.00000000 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.02736300 -0.06321300 0.11813700 0.00000000 +Zn 9.67999998 6.35509902 20.20770180 T 1 -0.01653000 -0.03328500 0.02942800 -0.01653000 -0.03328500 0.02942800 0.00000000 +Zn 6.39144113 1.04854589 17.12522669 T 1 0.00633000 0.00146400 0.00422200 0.00633000 0.00146400 0.00422200 0.00000000 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00297100 0.02457400 0.06194300 0.00000000 +Zn 9.61380693 1.10824759 17.07454855 T 1 -0.01852700 -0.01791300 -0.00633400 -0.01852700 -0.01791300 -0.00633400 0.00000000 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01626500 0.00286200 0.04985700 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00556700 0.08484000 -0.30912900 0.00000000 +Ge 11.27314500 7.77811053 21.72373834 T 1 -0.01482600 -0.00929600 -0.01348200 -0.01482600 -0.00929600 -0.01348200 0.00000000 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00304700 -0.20798600 0.23206400 0.00000000 +Ge 11.31510630 4.95628392 18.66157254 T 1 -0.01252600 0.01607100 -0.00247200 -0.01252600 0.01607100 -0.00247200 0.00000000 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.03357400 -0.06276800 0.04323200 0.00000000 +Ge 11.21224963 2.39576464 18.64099786 T 1 0.01235400 -0.01009200 -0.02629200 0.01235400 -0.01009200 -0.02629200 0.00000000 +Ge 11.21849800 10.29169116 21.74073617 T 1 0.01955900 0.00268100 0.00356200 0.01955900 0.00268100 0.00356200 0.00000000 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.02142300 -0.04056500 -0.09259600 0.00000000 +N 7.99364642 5.35795590 20.77110409 T 2 0.04082200 -0.01226500 0.00972300 0.04082200 -0.01226500 0.00972300 0.00000000 +O 7.99328756 4.12751674 21.27494350 T 2 0.00135400 0.00259900 -0.02537100 0.00135400 0.00259900 -0.02537100 0.00000000 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.35823793 energy=-209.35823793 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.32789778 9.12858067 21.70696135 T 1 -0.00108100 -0.01562500 -0.00282900 -0.00108100 -0.01562500 -0.00282900 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60312292 3.47555173 18.66682955 T 1 0.00937400 -0.00051200 0.00452300 0.00937400 -0.00051200 0.00452300 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.25283886 6.35470098 20.02097096 T 1 -0.01154200 0.03038100 0.05029600 -0.01154200 0.03038100 0.05029600 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.01837992 6.26234500 20.26629908 T 1 -0.01247600 -0.00440200 -0.00207200 -0.01247600 -0.00440200 -0.00207200 +Zn 12.78111571 1.06841715 17.02943994 T 1 -0.00648600 0.00118500 0.00432500 -0.00648600 0.00118500 0.00432500 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24451719 0.97013468 17.13911369 T 1 0.00067500 0.00494200 -0.00490400 0.00067500 0.00494200 -0.00490400 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.62711797 7.76461970 21.68549004 T 1 -0.00324900 0.00744700 -0.01493100 -0.00324900 0.00744700 -0.01493100 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.63329082 4.90325522 18.62180231 T 1 0.00554100 -0.00006600 -0.00818400 0.00554100 -0.00006600 -0.00818400 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80459887 2.35414050 18.70146271 T 1 0.00155900 0.00531500 -0.01371900 0.00155900 0.00531500 -0.01371900 +Ge 4.74778968 10.26300423 21.76712539 T 1 -0.00595800 0.01759800 0.00542900 -0.00595800 0.01759800 0.00542900 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.96334645 8.58449790 21.86431647 T 1 0.00346100 -0.00489100 -0.02453600 0.00346100 -0.00489100 -0.02453600 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.98128262 3.60155996 19.04236449 T 1 -0.00096700 0.04233600 -0.02229000 -0.00096700 0.04233600 -0.02229000 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.93946160 6.27527569 20.26992083 T 1 0.00622600 -0.00711900 -0.00274700 0.00622600 -0.00711900 -0.00274700 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.71707005 6.25278462 20.12139869 T 1 0.01096100 0.01690400 -0.02476600 0.01096100 0.01690400 -0.02476600 +Zn 6.39041583 1.01863416 17.15318841 T 1 0.00238100 -0.00017800 0.00380500 0.00238100 -0.00017800 0.00380500 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.55230814 1.08175520 17.07704862 T 1 -0.00354500 -0.00712500 0.00572300 -0.00354500 -0.00712500 0.00572300 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.25777108 7.71590671 21.65277330 T 1 0.01052000 -0.00409900 -0.00082100 0.01052000 -0.00409900 -0.00082100 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.34737469 4.90686239 18.62866878 T 1 0.01533500 -0.00680300 -0.01573300 0.01533500 -0.00680300 -0.01573300 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19106783 2.35516589 18.60469390 T 1 -0.00334700 -0.00198800 -0.00322500 -0.00334700 -0.00198800 -0.00322500 +Ge 11.18798043 10.23845604 21.76352090 T 1 -0.00567100 -0.00875600 0.00173500 -0.00567100 -0.00875600 0.00173500 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.98284681 5.31796918 20.77413202 T 2 0.00577900 0.04237800 -0.00474100 0.00577900 0.04237800 -0.00474100 +O 7.56153829 6.15018047 21.82349223 T 2 0.10088300 -0.02532600 0.04106000 0.10088300 -0.02532600 0.04106000 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.29015731 energy=-209.29015731 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.32228687 9.14054199 21.70608614 T 1 -0.00585600 -0.00968100 0.00439900 -0.00585600 -0.00968100 0.00439900 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.58892837 3.49450432 18.66233721 T 1 0.00545600 -0.01589400 0.00554200 0.00545600 -0.01589400 0.00554200 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.25200213 6.31716170 19.93867455 T 1 -0.06202000 0.10100600 0.14052400 -0.06202000 0.10100600 0.14052400 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.02033582 6.26897544 20.27637555 T 1 -0.01283000 -0.00738300 -0.00917000 -0.01283000 -0.00738300 -0.00917000 +Zn 12.80003912 1.05857282 17.03552974 T 1 -0.02762000 0.01801800 -0.01263900 -0.02762000 0.01801800 -0.01263900 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24218841 0.97563783 17.14711292 T 1 0.00594700 0.00079600 -0.01749500 0.00594700 0.00079600 -0.01749500 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.62743413 7.73809981 21.73451723 T 1 -0.04764700 0.05648100 -0.07436500 -0.04764700 0.05648100 -0.07436500 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.59883584 4.88865067 18.62218528 T 1 0.04067300 0.00919500 0.00468600 0.04067300 0.00919500 0.00468600 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80510479 2.34349943 18.71582561 T 1 0.00242100 -0.00015700 -0.00016200 0.00242100 -0.00015700 -0.00016200 +Ge 4.76281647 10.22416911 21.76044796 T 1 -0.02881900 0.06485600 0.01716500 -0.02881900 0.06485600 0.01716500 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.94725213 8.58703710 21.82187351 T 1 -0.02105300 0.00003100 0.01913200 -0.02105300 0.00003100 0.01913200 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99277392 3.50494858 19.12464204 T 1 -0.00972700 0.08353200 -0.04059000 -0.00972700 0.08353200 -0.04059000 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.93996241 6.27789143 20.27537125 T 1 -0.00959100 -0.00668800 -0.00505900 -0.00959100 -0.00668800 -0.00505900 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.69387370 6.23720724 20.18467751 T 1 0.03514800 0.00570000 -0.08572900 0.03514800 0.00570000 -0.08572900 +Zn 6.38876357 1.01900106 17.14758021 T 1 -0.00301700 0.00083300 0.00186300 -0.00301700 0.00083300 0.00186300 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.56557536 1.08508500 17.07065708 T 1 -0.01492700 -0.00142200 0.00456600 -0.01492700 -0.00142200 0.00456600 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.25979845 7.72322131 21.66505257 T 1 -0.01536200 -0.01131500 -0.00435000 -0.01536200 -0.01131500 -0.00435000 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.32429790 4.91490015 18.64843949 T 1 0.02390100 -0.00697500 -0.02473600 0.02390100 -0.00697500 -0.02473600 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.20402759 2.34946683 18.60664776 T 1 -0.01370700 0.00694200 -0.00574400 -0.01370700 0.00694200 -0.00574400 +Ge 11.18770763 10.24765699 21.75902507 T 1 -0.01338500 -0.01549600 0.00461700 -0.01338500 -0.01549600 0.00461700 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.95761318 5.30123846 20.79207947 T 2 0.03852000 -0.03052200 -0.05872700 0.03852000 -0.03052200 -0.05872700 +O 7.38024029 6.16622887 21.75436058 T 2 0.23496200 -0.07697200 0.06600700 0.23496200 -0.07697200 0.06600700 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.14207726 energy=-209.14207726 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.32687412 9.14764773 21.70777455 T 1 -0.01232000 -0.00608500 -0.00350900 -0.01232000 -0.00608500 -0.00350900 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.57915594 3.50628829 18.65815521 T 1 -0.00346100 -0.01338400 0.00459500 -0.00346100 -0.01338400 0.00459500 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.29304607 6.24544095 19.84587274 T 1 -0.16590300 0.21142600 0.08147300 -0.16590300 0.21142600 0.08147300 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.03218010 6.27769399 20.28574726 T 1 -0.02461900 -0.00810100 -0.00978600 -0.02461900 -0.00810100 -0.00978600 +Zn 12.81418782 1.04907671 17.04257107 T 1 -0.02185800 0.02370100 -0.01472200 -0.02185800 0.02370100 -0.01472200 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24037179 0.97270609 17.15798766 T 1 -0.00102500 0.00622700 -0.01980300 -0.00102500 0.00622700 -0.01980300 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.66107934 7.69627829 21.78734653 T 1 -0.16604300 0.12196800 -0.12098300 -0.16604300 0.12196800 -0.12098300 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.57157391 4.88420742 18.62239937 T 1 0.00585600 -0.02428200 0.00399000 0.00585600 -0.02428200 0.00399000 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80219363 2.34223627 18.71953960 T 1 0.01088300 -0.01649200 0.01314100 0.01088300 -0.01649200 0.01314100 +Ge 4.78105381 10.17438155 21.74295796 T 1 -0.04260600 0.09287500 0.03511600 -0.04260600 0.09287500 0.03511600 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.95603151 8.58402503 21.81233586 T 1 -0.05186000 0.02382100 0.00123200 -0.05186000 0.02382100 0.00123200 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99728404 3.44598333 19.16846717 T 1 -0.00741400 0.12891400 0.01808300 -0.00741400 0.12891400 0.01808300 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.94208562 6.28039390 20.27824158 T 1 -0.01072300 -0.00328400 -0.00391100 -0.01072300 -0.00328400 -0.00391100 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.66893718 6.23383217 20.24098577 T 1 0.03254700 -0.01309700 -0.08175600 0.03254700 -0.01309700 -0.08175600 +Zn 6.38783005 1.01777097 17.14501152 T 1 0.00409900 0.00734300 0.00257700 0.00409900 0.00734300 0.00257700 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.57349791 1.09029549 17.06855982 T 1 -0.01393400 -0.00344300 0.00181400 -0.01393400 -0.00344300 0.00181400 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.26980714 7.73278148 21.67139324 T 1 -0.02423200 -0.01548000 0.00481200 -0.02423200 -0.01548000 0.00481200 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.30470392 4.92238587 18.67042063 T 1 0.01443700 -0.00453300 -0.01686800 0.01443700 -0.00453300 -0.01686800 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.21119894 2.34550904 18.61056174 T 1 -0.01669700 0.00681000 -0.00350600 -0.01669700 0.00681000 -0.00350600 +Ge 11.19720359 10.25737198 21.75497514 T 1 -0.03220200 -0.01868800 0.01426500 -0.03220200 -0.01868800 0.01426500 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.92150282 5.31581940 20.82745374 T 2 -0.01849200 -0.03302200 0.01224400 -0.01849200 -0.03302200 0.01224400 +O 7.20909544 6.21990305 21.71092418 T 2 0.58653000 -0.33068100 0.01574000 0.58653000 -0.33068100 0.01574000 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-208.79552724 energy=-208.79552724 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.33036196 9.14918695 21.70802360 T 1 -0.00870600 -0.00206700 -0.00455000 -0.00870600 -0.00206700 -0.00455000 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.58098777 3.51143008 18.65692932 T 1 -0.00751900 -0.00373500 0.00309300 -0.00751900 -0.00373500 0.00309300 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.34904792 6.17550642 19.82200289 T 1 -0.26385900 0.19834800 -0.17129100 -0.26385900 0.19834800 -0.17129100 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.03960716 6.28091676 20.28954523 T 1 -0.01151700 0.01170700 0.00385500 -0.01151700 0.01170700 0.00385500 +Zn 12.82113004 1.04171481 17.04684845 T 1 -0.01251400 0.03408600 -0.02131800 -0.01251400 0.03408600 -0.02131800 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24101525 0.97105271 17.16518681 T 1 -0.00978000 0.00397600 -0.01453500 -0.00978000 0.00397600 -0.01453500 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.71434433 7.65653196 21.82719683 T 1 -0.30109600 0.20071500 -0.07341900 -0.30109600 0.20071500 -0.07341900 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.57071156 4.89452127 18.62209441 T 1 -0.02199900 -0.03819300 -0.00663800 -0.02199900 -0.03819300 -0.00663800 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.79851136 2.34819873 18.71572174 T 1 0.01577500 -0.00833900 0.01773000 0.01577500 -0.00833900 0.01773000 +Ge 4.79527701 10.14375642 21.73412414 T 1 -0.03141300 0.02512800 0.01926400 -0.03141300 0.02512800 0.01926400 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.97203970 8.57546778 21.81137760 T 1 -0.02430200 0.02950400 -0.01207700 -0.02430200 0.02950400 -0.01207700 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99967503 3.40345617 19.16152636 T 1 -0.01402100 0.13121300 0.06446300 -0.01402100 0.13121300 0.06446300 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.94544331 6.28249580 20.27999317 T 1 0.00096700 -0.00928200 -0.00099200 0.00096700 -0.00928200 -0.00099200 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.65821891 6.23641020 20.26504532 T 1 0.00758900 0.02917800 -0.02373400 0.00758900 0.02917800 -0.02373400 +Zn 6.38627002 1.01516279 17.14373548 T 1 0.00481900 0.00652300 0.00368300 0.00481900 0.00652300 0.00368300 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.57897050 1.09066997 17.06655793 T 1 -0.00657000 0.00788100 -0.00079400 -0.00657000 0.00788100 -0.00079400 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.27874809 7.73857216 21.67021417 T 1 -0.01198200 -0.00833200 0.01253300 -0.01198200 -0.00833200 0.01253300 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.29912260 4.92407699 18.67447337 T 1 -0.01307000 0.00704100 0.02186700 -0.01307000 0.00704100 0.02186700 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.21792262 2.34377010 18.61173922 T 1 -0.01613900 -0.00542300 -0.00015400 -0.01613900 -0.00542300 -0.00015400 +Ge 11.20729938 10.26248362 21.75091456 T 1 -0.02713200 -0.01303300 0.01070600 -0.02713200 -0.01303300 0.01070600 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.93208397 5.32871955 20.82544088 T 2 -0.48192500 0.37037100 0.51140800 -0.48192500 0.37037100 0.51140800 +O 7.01503035 6.32991004 21.71233870 T 2 1.23980500 -0.90921600 -0.36518800 1.23980500 -0.90921600 -0.36518800 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-208.53447376 energy=-208.53447376 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.33158924 9.14911595 21.70841268 T 1 0.00074400 0.00075900 0.00097300 0.00074400 0.00075900 0.00097300 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.58170172 3.51198653 18.65667897 T 1 -0.00127700 0.00115800 -0.00018400 -0.00127700 0.00115800 -0.00018400 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.37963984 6.15275448 19.84011182 T 1 0.00624500 -0.00691200 0.00728800 0.00624500 -0.00691200 0.00728800 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.04147809 6.28005184 20.28925288 T 1 0.00172500 -0.00109300 -0.00191400 0.00172500 -0.00109300 -0.00191400 +Zn 12.82181012 1.03797035 17.04941779 T 1 -0.00015100 -0.00261200 0.00285600 -0.00015100 -0.00261200 0.00285600 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24196635 0.97019401 17.16626297 T 1 -0.00077600 -0.00183200 0.00185100 -0.00077600 -0.00183200 0.00185100 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.74884497 7.63310513 21.83584360 T 1 0.00187000 -0.00022800 0.00215800 0.00187000 -0.00022800 0.00215800 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.57344581 4.89844125 18.62301230 T 1 0.00424200 0.00199400 0.00551500 0.00424200 0.00199400 0.00551500 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.79669056 2.35014992 18.71340358 T 1 0.00005600 -0.00031400 -0.00072800 0.00005600 -0.00031400 -0.00072800 +Ge 4.79866229 10.14102445 21.73133563 T 1 -0.00004100 -0.00163900 0.00012100 -0.00004100 -0.00163900 0.00012100 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.97519901 8.57099190 21.81366720 T 1 0.00483300 0.00674300 0.00101200 0.00483300 0.00674300 0.00101200 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 8.00187080 3.39054639 19.15531276 T 1 0.00030600 -0.00519700 0.00356600 0.00030600 -0.00519700 0.00356600 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.94573594 6.28311556 20.28018171 T 1 -0.00032800 0.00014300 0.00051300 -0.00032800 0.00014300 0.00051300 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.65861586 6.23402195 20.26701604 T 1 0.00306900 -0.00215400 -0.00077400 0.00306900 -0.00215400 -0.00077400 +Zn 6.38548943 1.01426053 17.14305435 T 1 0.00071200 0.00020800 0.00037400 0.00071200 0.00020800 0.00037400 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.57937725 1.09024278 17.06663082 T 1 0.00245500 0.00023300 0.00259100 0.00245500 0.00023300 0.00259100 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.28028067 7.73953404 21.66885690 T 1 0.00058900 0.00120400 0.00034800 0.00058900 0.00120400 0.00034800 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.30087899 4.92300118 18.67189250 T 1 0.00139200 -0.00060400 -0.00012500 0.00139200 -0.00060400 -0.00012500 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.21950753 2.34431441 18.61144944 T 1 -0.00124600 -0.00052700 -0.00189400 -0.00124600 -0.00052700 -0.00189400 +Ge 11.20982898 10.26458473 21.74988409 T 1 -0.00054200 -0.00188300 -0.00036900 -0.00054200 -0.00188300 -0.00036900 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 7.99111300 5.28185737 20.76399889 T 2 -0.01089200 0.00450800 0.00352100 -0.01089200 0.00450800 0.00352100 +O 6.87041461 6.43530743 21.75796725 T 2 -0.01559600 0.00172600 -0.01559500 -0.01559600 0.00172600 -0.01559500 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.26782309 energy=-209.26782309 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.33722183 9.15101688 21.70935952 T 1 0.04846400 0.01432300 0.00879800 0.04846400 0.01432300 0.00879800 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.58361701 3.51174692 18.65601832 T 1 0.01434700 -0.00348000 -0.00590500 0.01434700 -0.00348000 -0.00590500 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.43036363 6.11751061 19.88315528 T 1 0.43752500 -0.30421400 0.36113900 0.43752500 -0.30421400 0.36113900 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.04307073 6.27107875 20.28509822 T 1 0.01513200 -0.07803400 -0.03339500 0.01513200 -0.07803400 -0.03339500 +Zn 12.82103664 1.02936462 17.05265230 T 1 -0.01103900 -0.07147400 0.02769100 -0.01103900 -0.07147400 0.02769100 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.24575938 0.96731299 17.16833385 T 1 0.02817400 -0.02843100 0.01565800 0.02817400 -0.02843100 0.01565800 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80891327 7.58720664 21.84479353 T 1 0.49502200 -0.37787200 0.06017000 0.49502200 -0.37787200 0.06017000 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.58051117 4.90290013 18.62543929 T 1 0.06058900 0.03852600 0.02155800 0.06058900 0.03852600 0.02155800 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.79274904 2.35270188 18.70853012 T 1 -0.03203100 0.02495300 -0.03994200 -0.03203100 0.02495300 -0.03994200 +Ge 4.80489990 10.14003488 21.73113882 T 1 0.04694200 -0.00509500 -0.00171100 0.04694200 -0.00509500 -0.00171100 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.97955054 8.56725276 21.81146204 T 1 0.04717900 -0.02089600 -0.01490100 0.04717900 -0.02089600 -0.01490100 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 8.01066858 3.37275824 19.14855831 T 1 0.07393200 -0.14108600 -0.04904300 0.07393200 -0.14108600 -0.04904300 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.94331647 6.28465461 20.28032230 T 1 -0.01980000 0.01204500 0.00264100 -0.01980000 0.01204500 0.00264100 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.65419173 6.22234587 20.26977228 T 1 -0.03160500 -0.09700100 0.01682500 -0.03160500 -0.09700100 0.01682500 +Zn 6.38372479 1.01358701 17.14151216 T 1 -0.01321700 -0.00644900 -0.01294800 -0.01321700 -0.00644900 -0.01294800 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.58036007 1.09048084 17.06779587 T 1 0.00986800 0.00183500 0.01237100 0.00986800 0.00183500 0.01237100 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.28217669 7.73906172 21.66667259 T 1 0.01346700 -0.00309300 -0.01875700 0.01346700 -0.00309300 -0.01875700 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.31067591 4.92061721 18.66059777 T 1 0.08211600 -0.01799100 -0.09643900 0.08211600 -0.01799100 -0.09643900 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.22393663 2.34778650 18.61428481 T 1 0.03614400 0.02902400 0.02238800 0.03614400 0.02902400 0.02238800 +Ge 11.21305977 10.26442792 21.75047683 T 1 0.02329000 0.00164900 0.00656600 0.02329000 0.00164900 0.00656600 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.06405382 5.22110427 20.66389655 T 2 0.59869200 -0.51363500 -0.83872400 0.59869200 -0.51363500 -0.83872400 +O 6.61917147 6.62317733 21.82348281 T 2 -2.08714700 1.54989900 0.55728600 -2.08714700 1.54989900 0.55728600 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-210.18288007 energy=-210.18288007 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.35186435 9.14872209 21.71065672 T 1 0.04182200 -0.00337100 0.00197900 0.04182200 -0.00337100 0.00197900 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.59398606 3.50640738 18.65379621 T 1 0.02852400 -0.01342900 -0.00741100 0.02852400 -0.01342900 -0.00741100 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.51015361 6.04422668 19.99491582 T 1 0.22322100 -0.21014800 0.33699500 0.22322100 -0.21014800 0.33699500 +Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.03045734 6.24817764 20.26778825 T 1 -0.04000300 -0.06637800 -0.05131100 -0.04000300 -0.06637800 -0.05131100 +Zn 12.81954808 1.01348679 17.06241223 T 1 -0.00302200 -0.04756100 0.03076000 -0.00302200 -0.04756100 0.03076000 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.25658700 0.96443971 17.16836809 T 1 0.03497600 -0.00970900 0.00059100 0.03497600 -0.00970900 0.00059100 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.69262490 7.63410909 21.85624312 T 1 -0.34902600 0.14211900 0.04189300 -0.34902600 0.14211900 0.04189300 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.61306040 4.92165826 18.63647720 T 1 0.09974800 0.05821400 0.03577400 0.09974800 0.05821400 0.03577400 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.78834099 2.36400051 18.70236242 T 1 -0.01323200 0.03346200 -0.01502300 -0.01323200 0.03346200 -0.01502300 +Ge 4.80324943 10.17019230 21.72490858 T 1 -0.00206700 0.08771600 -0.01895700 -0.00206700 0.08771600 -0.01895700 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.98183754 8.57881613 21.80264778 T 1 0.00558600 0.02331900 -0.02890200 0.00558600 0.02331900 -0.02890200 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 8.03685962 3.30481176 19.10903190 T 1 0.08297000 -0.19811900 -0.11409700 0.08297000 -0.19811900 -0.11409700 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.93799667 6.28452506 20.27679364 T 1 -0.01548400 0.00030800 -0.01043900 -0.01548400 0.00030800 -0.01043900 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.67312989 6.21194263 20.26760955 T 1 0.06218700 -0.03108800 -0.00632100 0.06218700 -0.03108800 -0.00632100 +Zn 6.37499341 1.01109927 17.13790967 T 1 -0.02462400 -0.00856000 -0.01329900 -0.02462400 -0.00856000 -0.01329900 +Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.58877060 1.08754269 17.06646209 T 1 0.02848300 -0.00915900 -0.00594900 0.02848300 -0.00915900 -0.00594900 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.28301910 7.73879913 21.66394095 T 1 0.00675300 0.00011500 -0.00577700 0.00675300 0.00011500 -0.00577700 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.33602187 4.91848511 18.62896932 T 1 0.07662200 -0.00520600 -0.09046300 0.07662200 -0.00520600 -0.09046300 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.23594185 2.35631826 18.61750276 T 1 0.03921700 0.02489300 0.00925900 0.03921700 0.02489300 0.00925900 +Ge 11.21585761 10.26432093 21.75196729 T 1 0.00841500 0.00092000 0.00583900 0.00841500 0.00092000 0.00583900 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.14342615 5.13822923 20.56105171 T 2 0.23921900 -0.25742400 -0.31444500 0.23921900 -0.25742400 -0.31444500 +O 6.37075027 6.83413199 21.88938818 T 2 -0.73931700 0.62198800 0.18422500 -0.73931700 0.62198800 0.18422500 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-210.55420147 energy=-210.55420147 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 14.34236757 9.15328408 21.70940757 T 1 -0.01039000 0.00066200 0.00062900 -0.01039000 0.00066200 0.00062900 +Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 1.61461081 3.48710363 18.65331027 T 1 0.01856900 -0.01539600 -0.00060000 0.01856900 -0.01539600 -0.00060000 +Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 9.61038767 1.07913726 17.05385967 T 1 0.01657300 -0.00527600 -0.01034100 0.01657300 -0.00527600 -0.01034100 +Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.27517125 7.74406304 21.66330051 T 1 -0.00843400 0.00556000 -0.00041200 -0.00843400 0.00556000 -0.00041200 +Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.36174798 4.92266172 18.59797026 T 1 0.02094800 0.00118100 -0.02457500 0.02094800 0.00118100 -0.02457500 +Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 11.24799431 2.37183648 18.61884096 T 1 0.01226800 0.01261400 0.00151400 0.01226800 0.01261400 0.00151400 +Ge 11.21453987 10.26907294 21.74795131 T 1 -0.00269500 0.00268300 -0.00243900 -0.00269500 0.00268300 -0.00243900 +Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 8.21103028 5.04852675 20.52916530 T 2 0.06370100 -0.07989100 -0.03124600 0.06370100 -0.07989100 -0.03124600 +O 6.18415372 7.02553981 21.88952800 T 2 -0.17306400 0.17367100 0.00675500 -0.17306400 0.17367100 0.00675500 +82 +Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-210.65713782 energy=-210.65713782 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-210.65420848 pbc="T T T" +Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00725900 -0.00207900 0.07711200 0.00000000 +Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00468500 0.06822800 0.09853000 0.00000000 +Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00978600 -0.07325400 0.17945500 0.00000000 +Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.01314800 0.21536100 0.15509200 0.00000000 +Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.12254400 -0.23929800 -0.04641500 0.00000000 +Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02268400 -0.05444900 0.01415000 0.00000000 +Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.13467900 -0.25529500 -0.07177300 0.00000000 +Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01919600 -0.07755200 0.02814800 0.00000000 +Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.01119000 -0.05265100 0.00317800 0.00000000 +Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.02333000 0.02960900 0.10907800 0.00000000 +Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00511300 -0.05140100 -0.01485000 0.00000000 +Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.04485700 0.05120800 0.08102600 0.00000000 +Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00467000 0.14154200 -0.40111100 0.00000000 +Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00429500 0.04328700 -0.14060200 0.00000000 +Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00062600 0.37226500 0.09319800 0.00000000 +Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.02858000 0.03955700 0.07812500 0.00000000 +Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00738700 0.44859300 -0.08769600 0.00000000 +Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00463900 0.07901500 -0.05088500 0.00000000 +Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 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0.26520200 0.00000000 +Zn 2.96587053 6.26471371 20.26177447 T 1 -0.00721000 -0.00555900 0.00023700 -0.00721000 -0.00555900 0.00023700 0.00000000 +Zn 12.73031850 1.07942388 17.02750830 T 1 0.01178800 0.00253700 0.00993800 0.01178800 0.00253700 0.00993800 0.00000000 +Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02733200 0.01201100 0.07928900 0.00000000 +Zn 3.28918999 1.06302406 17.09183796 T 1 0.00274500 -0.00618100 0.00234800 0.00274500 -0.00618100 0.00234800 0.00000000 +Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00040200 0.00412100 0.04877500 0.00000000 +Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 -0.01555400 0.31653000 -0.26398300 0.00000000 +Ge 4.38479564 7.95185878 21.87509321 T 1 -0.02609500 0.01801900 0.01638500 -0.02609500 0.01801900 0.01638500 0.00000000 +Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.02525500 -0.15385100 0.02872100 0.00000000 +Ge 4.71805029 5.01650536 18.72305010 T 1 0.00095000 0.00823000 -0.00228600 0.00095000 0.00823000 -0.00228600 0.00000000 +Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.04445000 -0.04402100 -0.01318700 0.00000000 +Ge 4.79019064 2.44035615 18.69453743 T 1 0.00532600 0.00213800 -0.00538900 0.00532600 0.00213800 -0.00538900 0.00000000 +Ge 4.73275119 10.44226605 21.67985216 T 1 -0.01626900 0.00039500 0.00351000 -0.01626900 0.00039500 0.00351000 0.00000000 +Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.02026500 -0.11480000 -0.27069700 0.00000000 +Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00045600 0.01175500 0.11865300 0.00000000 +Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00336600 0.07091900 0.09811900 0.00000000 +Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00273800 -0.09929900 0.15800500 0.00000000 +Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00981800 0.19632100 0.15227900 0.00000000 +Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.13913700 -0.23614100 -0.06289500 0.00000000 +Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.01783200 -0.04263200 0.04331300 0.00000000 +Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.13096900 -0.23244600 -0.04473400 0.00000000 +Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01345500 -0.04797100 0.02541000 0.00000000 +Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00826900 -0.04952800 -0.00042900 0.00000000 +Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.04111400 0.04592700 0.08968300 0.00000000 +Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.01786900 -0.04835000 0.00474200 0.00000000 +Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.04391500 0.04058300 0.09231600 0.00000000 +Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.02050000 0.13630900 -0.38242900 0.00000000 +Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.08970800 0.03661900 -0.15867900 0.00000000 +Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00215600 0.39143800 0.09494200 0.00000000 +Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00740700 0.02889200 0.08672500 0.00000000 +Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.03581000 0.43296600 -0.10091900 0.00000000 +Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00494400 0.07353000 -0.04676900 0.00000000 +Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00652200 -0.00635700 -0.00042600 0.00000000 +Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.01083200 -0.19550700 -0.17372500 0.00000000 +Sr 7.88939856 8.86745966 21.74473765 T 1 -0.01262100 -0.00842600 0.01141300 -0.01262100 -0.00842600 0.01141300 0.00000000 +Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.10561000 -0.12902000 -0.29788700 0.00000000 +Sr 8.05738947 3.29839080 18.96298795 T 1 -0.00702000 -0.00051400 0.00918500 -0.00702000 -0.00051400 0.00918500 0.00000000 +Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00123100 -0.07502000 0.07254300 0.00000000 +Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.02843600 -0.01175300 0.24586400 0.00000000 +Zn 12.91438544 6.28849150 20.28674536 T 1 -0.00611400 0.01269300 0.00025600 -0.00611400 0.01269300 0.00025600 0.00000000 +Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.07212700 -0.06341400 0.07403300 0.00000000 +Zn 9.60139080 6.22046144 20.36337743 T 1 -0.00535100 -0.02101900 0.00158100 -0.00535100 -0.02101900 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3.06086420 2.62662833 17.85976866 T 1 -0.00141500 0.00415400 0.00024400 -0.00141500 0.00415400 0.00024400 +Ge 1.53233743 7.08872700 14.66379918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.07209045 11.51284456 11.41757382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 3.93357949 4.86125489 15.56825059 T 1 -0.02557000 0.01906500 0.01417100 -0.02557000 0.01906500 0.01417100 +Ge 2.45950460 9.30078602 12.29518880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.37999845 0.45255041 8.85514770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 3.15539718 2.17133433 12.19828214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.69515014 6.59545183 8.95205583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.22729176 11.06043048 15.64533230 T 1 -0.01932400 0.03103500 -0.04025200 -0.01932400 0.03103500 -0.04025200 +Ge -3.38257957 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4.865518608805153e-15 39.729976654052734" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-365.51992839 energy=-365.51992839 pbc="T T T" +Zr 1.25840741 4.82338861 16.69830541 T 1 -0.00815800 -0.01787300 -0.00358500 -0.00815800 -0.01787300 -0.00358500 +Zr -0.19912523 9.30078602 13.49111737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 2.72136855 0.45255041 10.05107723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 5.51877281 2.65634127 16.61457500 T 1 -0.00247000 -0.00613300 0.00313800 -0.00247000 -0.00613300 0.00313800 +Zr 4.19096732 7.08872700 13.46787061 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 2.73072028 11.51284456 10.22164430 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr -1.29981536 12.63555288 13.56477918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 1.62067842 3.78731728 10.12473764 F 0 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0.00000000 0.00000000 0.00000000 +Ge 2.29669166 9.79406118 8.07443990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 3.05790735 2.63601103 17.86571271 T 1 -0.00366600 0.00975100 0.00491200 -0.00366600 0.00975100 0.00491200 +Ge 1.53233743 7.08872700 14.66379918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 0.07209045 11.51284456 11.41757382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 3.93593737 4.88871235 15.57970724 T 1 0.00309300 0.00804700 0.00774800 0.00309300 0.00804700 0.00774800 +Ge 2.45950460 9.30078602 12.29518880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 5.37999845 0.45255041 8.85514770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 3.15539718 2.17133433 12.19828214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ge 1.69515014 6.59545183 8.95205583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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13.073912620544434 7.9246954917907715 0.0 0.0 39.623477935791016" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-76.1069783 energy=-76.1069783 pbc="T T T" +Ca 3.88018334 1.35046005 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 5.02401459 11.15589428 23.01216674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 3.88018334 7.88741636 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 6.16784585 4.61893821 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 3.88018334 1.35046005 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 5.02401459 11.15589428 26.97451568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 4.02271928 7.93371727 24.90962211 T 1 -0.00208000 0.00231400 0.00580800 -0.00208000 0.00231400 0.00580800 +Ca 6.16784585 4.61893821 21.03099418 F 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0.0 5.943521499633789 -8.005462438617674e-16 13.073912620544434 7.9246954917907715 0.0 0.0 39.623477935791016" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-75.73048454 energy=-75.73048454 pbc="T T T" +Ca 3.88018334 1.35046005 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 5.02401459 11.15589428 23.01216674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 3.88018334 7.88741636 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 6.16784585 4.61893821 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 3.88018334 1.35046005 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 5.02401459 11.15589428 26.97451568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ca 3.91774461 7.84827503 25.01725986 T 1 -0.05008900 -0.03451500 0.05248100 -0.05008900 -0.03451500 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0.00174100 0.00768800 0.00000000 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.1773363 energy=-406.1773363 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.61320323 2.99749220 14.32323212 T 1 -0.00085500 -0.00330300 0.01464300 -0.00085500 -0.00330300 0.01464300 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61901477 6.17063136 14.37696394 T 1 -0.00124300 0.00151700 0.00296500 -0.00124300 0.00151700 0.00296500 +Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.77399241 6.16329114 14.36012263 T 1 -0.00113300 -0.00451700 0.00075400 -0.00113300 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3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 7.63855600 9.07794571 F 0 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.02442023 energy=-406.02442023 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.61022095 2.99818585 14.29837170 T 1 -0.00587200 -0.01342400 0.00390100 -0.00587200 -0.01342400 0.00390100 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61762200 6.16360516 14.37750172 T 1 -0.00577900 0.01122600 0.00755100 -0.00577900 0.01122600 0.00755100 +Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.77258250 6.16757640 14.36057223 T 1 -0.00838000 -0.00780100 -0.00847800 -0.00838000 -0.00780100 -0.00847800 +Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.46865768 3.04366726 14.37194144 T 1 -0.01680500 -0.00977500 -0.01079200 -0.01680500 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.08328286 4.56843787 15.88339906 T 2 -0.02173900 0.00390400 -0.00898300 -0.02173900 0.00390400 -0.00898300 +H 3.63655069 4.01979366 16.65637888 T 2 0.29017700 0.13974600 0.32613200 0.29017700 0.13974600 0.32613200 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.80809087 energy=-405.80809087 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 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0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.09713289 4.56008649 15.89953377 T 2 -0.15386600 -0.07440700 0.05280800 -0.15386600 -0.07440700 0.05280800 +H 3.37999576 3.88810831 16.37442736 T 2 0.50066100 0.18408000 0.32931700 0.50066100 0.18408000 0.32931700 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.48937195 energy=-405.48937195 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.61148094 3.01061106 14.31807541 T 1 0.00617100 -0.00403500 -0.00674100 0.00617100 -0.00403500 -0.00674100 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.63538968 6.16628198 14.34866482 T 1 0.00071100 -0.00969400 0.00809200 0.00071100 -0.00969400 0.00809200 +Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.78960604 6.17397071 14.37766354 T 1 -0.00796200 -0.00560600 -0.00300500 -0.00796200 -0.00560600 -0.00300500 +Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49329495 3.04857949 14.39018757 T 1 -0.01227100 -0.00106800 -0.00269900 -0.01227100 -0.00106800 -0.00269900 +V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.09544338 7.57737108 14.32247818 T 1 -0.00595900 -0.00350400 -0.00901200 -0.00595900 -0.00350400 -0.00901200 +V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.22226258 5.27874288 15.49610389 T 1 -0.00851600 -0.00380500 -0.00172500 -0.00851600 -0.00380500 -0.00172500 +V 2.04532219 0.59981432 15.50693345 T 1 0.00053200 0.00659900 0.00276100 0.00053200 0.00659900 0.00276100 +V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.16899244 1.64128530 14.32582485 T 1 -0.00773500 -0.00063700 0.00333800 -0.00773500 -0.00063700 0.00333800 +V 6.21737931 8.62991542 15.50215337 T 1 0.00204600 -0.00354400 -0.00126900 0.00204600 -0.00354400 -0.00126900 +V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 5.97626092 4.00305547 15.53984632 T 1 -0.01258300 0.00227300 -0.00129600 -0.01258300 0.00227300 -0.00129600 +Ru 4.12765158 9.19604276 14.33340982 T 1 0.00058100 0.00088500 0.00135800 0.00058100 0.00088500 0.00135800 +Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 8.25616104 9.20818378 14.33937013 T 1 -0.00322200 -0.00336400 0.00038500 -0.00322200 -0.00336400 0.00038500 +Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.17157440 4.59470231 15.87461481 T 2 0.00084000 -0.00184800 0.00635000 0.00084000 -0.00184800 0.00635000 +H 3.07531699 3.78344014 16.16012317 T 2 -0.00517400 0.00398300 0.00321400 -0.00517400 0.00398300 0.00321400 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.79861193 energy=-405.79861193 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.61454616 3.02889321 14.35419922 T 1 0.01848000 0.09332900 0.20282300 0.01848000 0.09332900 0.20282300 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.64536903 6.18444417 14.33334496 T 1 0.05184200 0.12168800 -0.09365100 0.05184200 0.12168800 -0.09365100 +Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.79648440 6.17516663 14.38037172 T 1 0.03170400 0.00699100 0.01248600 0.03170400 0.00699100 0.01248600 +Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49610121 3.04637338 14.39299209 T 1 0.00056800 -0.01530800 0.01245000 0.00056800 -0.01530800 0.01245000 +V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.09848383 7.57875292 14.32460951 T 1 0.01462600 0.00818200 0.00363100 0.01462600 0.00818200 0.00363100 +V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.27143776 5.26008043 15.52128507 T 1 0.27006500 -0.11714900 0.13838300 0.27006500 -0.11714900 0.13838300 +V 2.04530651 0.59385782 15.50610889 T 1 -0.00082000 -0.02930300 -0.00166900 -0.00082000 -0.02930300 -0.00166900 +V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.16722314 1.64051406 14.32437429 T 1 -0.02141700 -0.01111000 -0.00619500 -0.02141700 -0.01111000 -0.00619500 +V 6.22046292 8.63240554 15.49991225 T 1 0.01928100 0.01144700 -0.01646200 0.01928100 0.01144700 -0.01646200 +V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 5.99098115 4.01266676 15.54798784 T 1 0.11154800 0.04443000 0.05276600 0.11154800 0.04443000 0.05276600 +Ru 4.12608806 9.20085275 14.33035931 T 1 -0.00792100 0.02644200 -0.01448900 -0.00792100 0.02644200 -0.01448900 +Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 8.25719677 9.20803097 14.33687555 T 1 0.00378900 -0.00847000 -0.01057600 0.00378900 -0.00847000 -0.01057600 +Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.26141141 4.65995802 15.83181359 T 2 0.49877700 0.38344600 -0.22672200 0.49877700 0.38344600 -0.22672200 +H 2.85568508 3.66739740 16.13247578 T 2 -1.26634800 -0.66084400 -0.13965200 -1.26634800 -0.66084400 -0.13965200 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.24105258 energy=-406.24105258 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.62393728 3.04382197 14.37826991 T 1 0.04167400 0.06646500 0.12563000 0.04167400 0.06646500 0.12563000 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.65788961 6.20157111 14.31763615 T 1 0.06547200 0.11440500 -0.10418200 0.06547200 0.11440500 -0.10418200 +Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.80416951 6.17559699 14.38339622 T 1 0.04527900 -0.00058300 0.01468200 0.04527900 -0.00058300 0.01468200 +Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.50376558 3.04632921 14.40343888 T 1 0.04212400 0.00441700 0.05898300 0.04212400 0.00441700 0.05898300 +V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.10298812 7.58084588 14.32555700 T 1 0.02714400 0.00617200 0.00472400 0.02714400 0.00617200 0.00472400 +V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.32243862 5.24864456 15.54570627 T 1 0.24767100 -0.05854000 0.12820500 0.24767100 -0.05854000 0.12820500 +V 2.04596085 0.58477030 15.50655192 T 1 0.00353200 -0.04682100 0.00737900 0.00353200 -0.04682100 0.00737900 +V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.16801894 1.64207212 14.32590850 T 1 -0.01163500 0.00213100 0.00330800 -0.01163500 0.00213100 0.00330800 +V 6.22558846 8.63397320 15.49732282 T 1 0.02669600 0.00477600 -0.01296300 0.02669600 0.00477600 -0.01296300 +V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 6.01218826 4.02373978 15.54799130 T 1 0.14978500 0.03877000 -0.00026400 0.14978500 0.03877000 -0.00026400 +Ru 4.12556926 9.20710832 14.32804367 T 1 0.00158900 0.03023300 -0.01363900 0.00158900 0.03023300 -0.01363900 +Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 8.25845800 9.20921181 14.33487025 T 1 0.00617400 0.00420500 -0.01212600 0.00617400 0.00420500 -0.01212600 +Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 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0.00000000 0.00000000 +Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.28996053 4.68871606 15.80644254 T 2 0.13868700 0.18217000 -0.11561900 0.13868700 0.18217000 -0.11561900 +H 2.62625963 3.55438195 16.08049837 T 2 -1.26695100 -0.61883800 -0.26940900 -1.26695100 -0.61883800 -0.26940900 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.59624789 energy=-406.59624789 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 4.28272101 4.69243498 15.79755491 T 2 -0.04444700 0.01414200 -0.02120800 -0.04444700 0.01414200 -0.02120800 +H 2.40649229 3.46095625 16.00057441 T 2 -1.06150200 -0.44822400 -0.38172100 -1.06150200 -0.44822400 -0.38172100 +50 +Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.85766354 energy=-406.85766354 pbc="T T T" +Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.63398104 3.04966681 14.38832039 T 1 0.00156100 -0.00701300 0.00417600 0.00156100 -0.00701300 0.00417600 +Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.67073450 6.20845001 14.30822023 T 1 0.00554000 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0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00821900 -0.00256600 -0.23317800 0.00000000 +Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00341800 -0.00187500 1.25960500 0.00000000 +N 4.19029506 4.61892251 15.79559704 T 2 0.01528200 -0.00589300 0.02519500 0.01528200 -0.00589300 0.02519500 0.00000000 +H 1.98262625 3.22273843 15.77773370 T 2 0.00115200 0.02235400 0.00039100 0.00115200 0.02235400 0.00039100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz new file mode 100644 index 000000000..645dad335 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz @@ -0,0 +1,250 @@ +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.69612907 energy=-62.69612907 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.71079637 pbc="T T T" +Rb -2.78532313 9.60911798 18.11447797 T 1 0.00601000 0.03557100 0.03268600 0.00601000 0.03557100 0.03268600 0.00000000 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00641200 -0.03722400 0.01950500 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 -0.00076100 -0.02721300 -0.11994100 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 -0.00027200 0.03365800 -0.18582200 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00040800 -0.09733000 0.08829900 0.00000000 +Rb 2.00262529 9.09037161 15.58946691 T 1 0.00058100 0.00516500 0.01734200 0.00058100 0.00516500 0.01734200 0.00000000 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00459400 0.40027400 -0.06457400 0.00000000 +Te 6.79798728 3.15574121 17.10389673 T 1 -0.03263700 0.01060800 -0.01890700 -0.03263700 0.01060800 -0.01890700 0.00000000 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00972800 0.38595300 -0.14370900 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 -0.28108000 -0.07657500 -0.38708500 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 -0.32352000 -0.05526900 0.67987600 0.00000000 +Te -1.40074748 6.51590461 16.57351003 T 1 -0.00814800 0.00825400 -0.02590500 -0.00814800 0.00825400 -0.02590500 0.00000000 +Te -0.51481622 1.60018444 16.81868517 T 1 0.01614800 -0.02803600 0.00263000 0.01614800 -0.02803600 0.00263000 0.00000000 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 -0.38509100 -0.20649600 -0.41263300 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 -0.05539200 -0.02302300 0.34608700 0.00000000 +Te 4.54516226 1.58109426 16.85271799 T 1 0.01312900 0.00789500 -0.01317700 0.01312900 0.00789500 -0.01317700 0.00000000 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.37870000 -0.20455700 -0.42909700 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.07008900 -0.02146200 0.32706100 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.26569700 -0.06711800 -0.39520200 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.31089500 -0.03340600 0.68520300 0.00000000 +Te 5.36633521 6.53428572 16.57246862 T 1 0.00701500 -0.00847200 -0.02457600 0.00701500 -0.00847200 -0.02457600 0.00000000 +H 2.39115715 5.12710285 18.39041483 T 2 -0.01410900 -0.00647400 0.01021600 -0.01410900 -0.00647400 0.01021600 0.00000000 +H 1.64665231 5.04544258 18.38494837 T 2 0.01160400 0.00527700 0.01172300 0.01160400 0.00527700 0.01172300 0.00000000 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.65905351 energy=-62.65905351 pbc="T T T" +Rb -2.37126635 9.53529859 18.29260186 T 1 -0.01559300 -0.00672500 -0.00692700 -0.01559300 -0.00672500 -0.00692700 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.02908960 9.10322785 15.61063236 T 1 -0.00228700 0.00534400 0.00554500 -0.00228700 0.00534400 0.00554500 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.26390326 2.41266796 18.38637296 T 1 -0.02425000 -0.04325100 0.03895200 -0.02425000 -0.04325100 0.03895200 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.23918068 6.37856127 16.50004253 T 1 -0.02719500 -0.00507600 -0.01668100 -0.02719500 -0.00507600 -0.01668100 +Te -0.24495140 1.31180236 16.93439684 T 1 0.00113100 0.00541000 0.01353100 0.00113100 0.00541000 0.01353100 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.90151751 1.72715011 17.18887233 T 1 -0.00765000 0.00495400 0.01292500 -0.00765000 0.00495400 0.01292500 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.56478679 6.50181324 16.52010531 T 1 -0.04963600 0.00062300 -0.01953500 -0.04963600 0.00062300 -0.01953500 +H 2.35167504 6.30334450 17.94205143 T 2 -0.10888300 -0.01675000 0.04424900 -0.10888300 -0.01675000 0.04424900 +H 3.01902206 5.98214012 17.82857980 T 2 -0.02307000 -0.00393900 0.02347100 -0.02307000 -0.00393900 0.02347100 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.54840773 energy=-62.54840773 pbc="T T T" +Rb -2.25177096 9.55025823 18.33980923 T 1 -0.02250800 0.00030000 -0.01006600 -0.02250800 0.00030000 -0.01006600 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.01086265 9.09841120 15.57580384 T 1 0.00127400 0.00883100 -0.00415300 0.00127400 0.00883100 -0.00415300 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.38269281 2.51100200 18.24065501 T 1 -0.00676300 -0.00352400 0.06046100 -0.00676300 -0.00352400 0.06046100 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -1.08294772 6.42092583 16.51742829 T 1 -0.05472700 -0.01148000 0.00672300 -0.05472700 -0.01148000 0.00672300 +Te -0.18202162 1.20591244 16.89144293 T 1 0.00405300 0.00946200 -0.00155200 0.00405300 0.00946200 -0.00155200 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.97526515 1.77795905 17.17817190 T 1 -0.02111900 -0.01345900 0.01486000 -0.02111900 -0.01345900 0.01486000 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.73099213 6.52518446 16.58486135 T 1 -0.06581200 -0.00589400 -0.05284300 -0.06581200 -0.00589400 -0.05284300 +H 2.73915566 6.42546948 17.75971033 T 2 -0.14360500 -0.03346500 0.06418300 -0.14360500 -0.03346500 0.06418300 +H 3.23372279 5.86583745 17.69415167 T 2 -0.07395400 -0.00496900 0.03747100 -0.07395400 -0.00496900 0.03747100 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.39816599 energy=-62.39816599 pbc="T T T" +Rb -2.18770613 9.56487723 18.36093870 T 1 -0.03045800 0.00809700 -0.00062000 -0.03045800 0.00809700 -0.00062000 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.01143145 9.07388559 15.56665385 T 1 0.00727200 0.02252800 -0.01524700 0.00727200 0.02252800 -0.01524700 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.39685869 2.60240088 18.10411202 T 1 -0.01847700 -0.03316000 0.03505400 -0.01847700 -0.03316000 0.03505400 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.93608319 6.44981635 16.53062628 T 1 -0.02701600 -0.00221800 0.00393200 -0.02701600 -0.00221800 0.00393200 +Te -0.16973099 1.17902179 16.88028940 T 1 -0.01043400 0.00382300 -0.00411600 -0.01043400 0.00382300 -0.00411600 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.98359227 1.77831732 17.11841966 T 1 0.00323400 0.00999600 0.00157200 0.00323400 0.00999600 0.00157200 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.89303698 6.53304341 16.70928914 T 1 -0.00552700 -0.00579100 -0.06107800 -0.00552700 -0.00579100 -0.06107800 +H 3.14964070 6.55576547 17.58836818 T 2 -0.19769900 -0.04330000 0.08297400 -0.19769900 -0.04330000 0.08297400 +H 3.44213951 5.86410101 17.59702703 T 2 -0.16107800 -0.00254500 0.05424100 -0.16107800 -0.00254500 0.05424100 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.13321796 energy=-62.13321796 pbc="T T T" +Rb -2.13269205 9.54558257 18.35781589 T 1 -0.04234900 0.03996500 0.01564400 -0.04234900 0.03996500 0.01564400 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.00882455 9.02764044 15.61128861 T 1 0.02292800 0.05463300 -0.02870700 0.02292800 0.05463300 -0.02870700 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.42284224 2.64619016 18.04176971 T 1 -0.00284100 -0.01926100 0.01814600 -0.00284100 -0.01926100 0.01814600 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.92554767 6.44596392 16.51998533 T 1 -0.03094300 0.02743200 0.04583000 -0.03094300 0.02743200 0.04583000 +Te -0.14479670 1.18177811 16.86906886 T 1 -0.01955100 -0.02252300 -0.00797300 -0.01955100 -0.02252300 -0.00797300 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.99800227 1.78787842 17.12203770 T 1 0.00225300 0.00225800 -0.00416500 0.00225300 0.00225800 -0.00416500 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.88770566 6.55632010 16.81921981 T 1 0.66237200 -0.03354300 -0.25493300 0.66237200 -0.03354300 -0.25493300 +H 3.50711916 6.60867594 17.44210255 T 2 -0.41439700 -0.29332600 0.17228400 -0.41439700 -0.29332600 0.17228400 +H 3.75718114 5.88531420 17.50792397 T 2 -0.53182500 0.21258400 0.09644200 -0.53182500 0.21258400 0.09644200 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.2906285 energy=-61.2906285 pbc="T T T" +Rb -2.11433880 9.53581268 18.35295400 T 1 -0.04340600 0.00428100 0.00351700 -0.04340600 0.00428100 0.00351700 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.00085683 9.00994771 15.62210491 T 1 0.01964200 0.03392900 -0.00974200 0.01964200 0.03392900 -0.00974200 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.42566497 2.65191936 18.03468249 T 1 -0.00069900 -0.00617400 0.00093200 -0.00069900 -0.00617400 0.00093200 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.91402929 6.43860354 16.50288026 T 1 -0.38943000 0.08180500 0.08487900 -0.38943000 0.08180500 0.08487900 +Te -0.14051293 1.18658452 16.87170960 T 1 -0.02218900 0.00497400 0.00048600 -0.02218900 0.00497400 0.00048600 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.99651026 1.79022629 17.12513007 T 1 0.01955100 0.00436400 -0.00418300 0.01955100 0.00436400 -0.00418300 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.65916062 6.56173656 16.90584218 T 1 1.65659900 -0.05389600 -0.43346200 1.65659900 -0.05389600 -0.43346200 +H 3.64744123 6.71364320 17.38234373 T 2 -0.23648600 -1.59615900 0.35296300 -0.23648600 -1.59615900 0.35296300 +H 3.94373654 5.80687329 17.47222020 T 2 -1.13481000 1.52241200 -0.01377500 -1.13481000 1.52241200 -0.01377500 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-60.75494119 energy=-60.75494119 pbc="T T T" +Rb -2.10983163 9.53535633 18.35257676 T 1 -0.00014500 -0.00049400 0.00008200 -0.00014500 -0.00049400 0.00008200 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99931933 9.00670450 15.62377547 T 1 0.00098200 0.00051900 0.00430700 0.00098200 0.00051900 0.00430700 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.42631893 2.65183014 18.03503276 T 1 0.00243800 -0.00250200 0.00263600 0.00243800 -0.00250200 0.00263600 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.87314713 6.43060720 16.49431468 T 1 -0.00604900 0.00373100 -0.00392200 -0.00604900 0.00373100 -0.00392200 +Te -0.13873152 1.18655278 16.87156546 T 1 0.00299900 -0.00177400 -0.00009900 0.00299900 -0.00177400 -0.00009900 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.99593429 1.79013624 17.12565244 T 1 0.01147600 0.00582700 -0.00156300 0.01147600 0.00582700 -0.00156300 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.48901402 6.56657756 16.94990970 T 1 0.01063100 -0.00101500 0.00391000 0.01063100 -0.00101500 0.00391000 +H 3.67172909 6.87619225 17.34638976 T 2 0.00032700 -0.00024600 -0.00088100 0.00032700 -0.00024600 -0.00088100 +H 4.06023073 5.65188781 17.47352103 T 2 0.00014100 -0.00120200 0.00088500 0.00014100 -0.00120200 0.00088500 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.29718172 energy=-61.29718172 pbc="T T T" +Rb -2.09636593 9.52832826 18.34733252 T 1 0.03955000 -0.01719700 -0.01694400 0.03955000 -0.01719700 -0.01694400 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.98614253 9.01420909 15.61443770 T 1 -0.03842000 0.02212600 -0.02474100 -0.03842000 0.02212600 -0.02474100 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.42819889 2.65038420 18.03733365 T 1 0.01340900 0.00472500 0.00600600 0.01340900 0.00472500 0.00600600 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.79601573 6.40250885 16.47795078 T 1 0.21721600 -0.09206900 -0.05917600 0.21721600 -0.09206900 -0.05917600 +Te -0.13726325 1.17453536 16.87351699 T 1 0.00151200 -0.03941800 0.00291600 0.00151200 -0.03941800 0.00291600 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.99241767 1.79535246 17.12636063 T 1 -0.00198900 0.00907500 0.00730500 -0.00198900 0.00907500 0.00730500 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.27827903 6.62632762 16.99007121 T 1 -0.59560400 0.18184600 0.10189600 -0.59560400 0.18184600 0.10189600 +H 3.64796081 7.11225951 17.31572287 T 2 -0.06493000 0.67085600 -0.08053600 -0.06493000 0.67085600 -0.08053600 +H 4.24924369 5.38725036 17.48760075 T 2 0.53288100 -0.76845500 0.04846200 0.53288100 -0.76845500 0.04846200 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.74849076 energy=-61.74849076 pbc="T T T" +Rb -1.99806587 9.45008411 18.26762027 T 1 0.04244000 -0.02530300 -0.02404300 0.04244000 -0.02530300 -0.02404300 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.92767409 9.08164697 15.52868101 T 1 -0.02345000 0.02937900 -0.02960900 -0.02345000 0.02937900 -0.02960900 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.51517286 2.64922975 18.04220496 T 1 0.03977300 -0.01413600 -0.00709500 0.03977300 -0.01413600 -0.00709500 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.61459765 6.33098803 16.45835132 T 1 0.05741300 -0.02953400 -0.00774000 0.05741300 -0.02953400 -0.00774000 +Te -0.12906631 1.05034172 16.90127965 T 1 -0.00491800 -0.03973000 0.01773000 -0.00491800 -0.03973000 0.01773000 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.02384690 1.88455935 17.19045920 T 1 0.01887500 0.02783000 0.01683600 0.01887500 0.02783000 0.01683600 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.07381191 6.75878746 17.03771799 T 1 -0.08577800 0.04753900 0.01862600 -0.08577800 0.04753900 0.01862600 +H 3.47089025 7.14870314 17.45125279 T 2 -0.07311300 0.01809300 0.06036700 -0.07311300 0.01809300 0.06036700 +H 4.65370663 5.16444827 17.41559640 T 2 0.16643100 -0.09050800 -0.03184400 0.16643100 -0.09050800 -0.03184400 +23 +Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-61.83624107 energy=-61.83624107 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-61.85172308 pbc="T T T" +Rb -1.85577908 9.36204971 17.60579981 T 1 0.00626900 -0.01176900 0.02057700 0.00626900 -0.01176900 0.02057700 0.00000000 +Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 -0.01515100 0.00517500 0.02542800 0.00000000 +Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.01454600 -0.05731500 -0.10984900 0.00000000 +Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 -0.01515100 0.03010300 -0.17845800 0.00000000 +Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00572300 -0.09133300 0.08336000 0.00000000 +Rb 2.02246625 9.08892703 15.44803454 T 1 0.00960000 0.01666200 -0.00464600 0.00960000 0.01666200 -0.00464600 0.00000000 +Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 -0.14820600 0.39262900 0.01203400 0.00000000 +Te 7.73714903 2.94607033 17.69072951 T 1 0.01646800 0.01128800 0.00923400 0.01646800 0.01128800 0.00923400 0.00000000 +Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 -0.06640000 0.02920700 0.12222600 0.00000000 +Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 -0.18548100 0.01513200 -0.59653800 0.00000000 +Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 -0.17513300 0.07761300 1.14654800 0.00000000 +Te -0.32416579 6.20627269 16.44637094 T 1 -0.01780500 -0.00084700 -0.02631300 -0.01780500 -0.00084700 -0.02631300 0.00000000 +Te -0.07531817 1.00555578 16.91335916 T 1 -0.01188000 -0.00875000 -0.01751200 -0.01188000 -0.00875000 -0.01751200 0.00000000 +Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 -0.05396700 0.02681400 -0.12573600 0.00000000 +Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 -0.05174100 -0.14037700 0.54061100 0.00000000 +Te 5.19163967 2.12713384 17.04386596 T 1 -0.00913400 0.02572000 0.04018700 -0.00913400 0.02572000 0.04018700 0.00000000 +Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.10559700 -0.30141600 -1.10034300 0.00000000 +Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.09131200 -0.01607600 0.25908200 0.00000000 +Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.22834000 0.17729300 -0.41301400 0.00000000 +Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.24487200 -0.19191900 0.31676500 0.00000000 +Te 4.85364841 6.54081162 17.20001653 T 1 0.02682100 0.02195700 -0.01279800 0.02682100 0.02195700 -0.01279800 0.00000000 +H 3.28238846 6.47400114 17.82178018 T 2 0.00065800 0.00103700 -0.00431100 0.00065800 0.00103700 -0.00431100 0.00000000 +H 4.88588636 4.82551643 17.10372961 T 2 -0.00015800 -0.01083000 0.01346600 -0.00015800 -0.01083000 0.01346600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz new file mode 100644 index 000000000..c82b3f129 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz @@ -0,0 +1,670 @@ +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-233.84596471 energy=-233.84596471 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-233.85136258 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.04058600 -0.25848300 -0.26353900 0.00000000 +Rb 1.26489361 5.98446552 14.41441229 T 1 -0.00178100 0.01068800 -0.00848400 -0.00178100 0.01068800 -0.00848400 0.00000000 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.09442400 -0.34659400 -0.07110600 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 -0.09940400 -0.02790000 -0.42605000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.01813500 -0.32699300 -0.19748800 0.00000000 +Rb 4.26655894 14.01756582 10.11666856 T 1 -0.01143000 0.00522900 -0.00228700 -0.01143000 0.00522900 -0.00228700 0.00000000 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.12014100 -0.01831500 -0.27678200 0.00000000 +Rb 4.25604529 3.82700167 16.98665270 T 1 0.00708100 0.00403000 -0.00963400 0.00708100 0.00403000 -0.00963400 0.00000000 +Rb 4.30321212 8.11656267 11.40837198 T 1 -0.00283000 0.01127000 0.00234300 -0.00283000 0.01127000 0.00234300 0.00000000 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.26270300 0.23848600 -0.28847100 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.19668600 -0.05560700 -0.44250500 0.00000000 +Rb 1.37205016 11.48922432 13.12022034 T 1 0.00439100 -0.00517500 0.00711900 0.00439100 -0.00517500 0.00711900 0.00000000 +Rb 8.26372887 0.86091828 14.52336157 T 1 -0.01266400 0.01231200 -0.01031600 -0.01266400 0.01231200 -0.01031600 0.00000000 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 -0.12366000 -0.03332000 -0.26383400 0.00000000 +Rb 8.47892048 10.94829891 14.24782499 T 1 -0.01184900 0.00323000 0.00261400 -0.01184900 0.00323000 0.00261400 0.00000000 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 -0.19537500 -0.04179000 -0.42329000 0.00000000 +Rb 11.22664056 4.22568472 16.34035768 T 1 -0.00535400 0.00532700 0.00263000 -0.00535400 0.00532700 0.00263000 0.00000000 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 -0.22968100 0.23754100 -0.23932900 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 -0.09967800 -0.31068000 -0.03164500 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 -0.03137500 -0.26397300 -0.26104600 0.00000000 +Rb 11.29877339 13.21160916 11.28597891 T 1 -0.01065000 -0.00075700 -0.00471100 -0.01065000 -0.00075700 -0.00471100 0.00000000 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 -0.02609000 -0.33114400 -0.19242700 0.00000000 +Rb 8.35119035 6.85665112 13.26041866 T 1 0.01104600 0.00468100 -0.00220900 0.01104600 0.00468100 -0.00220900 0.00000000 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.12713800 -0.01451600 -0.41993900 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 1.27373300 0.32869200 1.27846400 0.00000000 +Co 13.43510415 1.10355697 16.04491764 T 1 0.00244300 -0.00408800 -0.00936000 0.00244300 -0.00408800 -0.00936000 0.00000000 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.21131700 -0.23124700 0.08670900 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 -0.13826900 -0.24482800 0.14397500 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 -1.25918100 0.33085200 1.28539800 0.00000000 +Co 12.87932370 8.36019858 12.87939804 T 1 0.02540700 -0.02498200 -0.03001400 0.02540700 -0.02498200 -0.03001400 0.00000000 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.02630400 -0.01876200 -0.06461900 0.00000000 +Co 6.43275808 5.79367454 15.47983523 T 1 -0.03241400 0.00537600 0.00605700 -0.03241400 0.00537600 0.00605700 0.00000000 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.03817600 -0.66068400 -0.20365700 0.00000000 +Co 6.31709780 12.96226580 12.52423759 T 1 -0.00751900 0.00341400 -0.01647600 -0.00751900 0.00341400 -0.01647600 0.00000000 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 -0.04849300 -0.46819300 -0.12080500 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.04252800 -0.08996200 -0.00103900 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 -0.64416400 -0.71780200 0.11684600 0.00000000 +Se 0.67104185 3.06479336 16.77952233 T 1 -0.00418800 -0.00401700 0.00284200 -0.00418800 -0.00401700 0.00284200 0.00000000 +Se 0.76177853 8.18274089 11.27900088 T 1 -0.02348600 -0.00633200 0.01939700 -0.02348600 -0.00633200 0.01939700 0.00000000 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.43919900 0.23365200 0.89990800 0.00000000 +Se 4.77898756 5.68795689 13.93132923 T 1 0.02926100 -0.02776900 -0.00116400 0.02926100 -0.02776900 -0.00116400 0.00000000 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.41162600 -0.20997900 0.34994300 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 -0.48880500 0.13827400 -0.59653300 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 -0.75187700 0.97093400 0.02718400 0.00000000 +Se 0.77414134 13.63479501 9.89759031 T 1 -0.00991300 -0.01635700 0.00279500 -0.00991300 -0.01635700 0.00279500 0.00000000 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.49693500 0.19384000 -0.28807400 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.41034100 0.82850300 0.17108900 0.00000000 +Se 4.92839347 11.27658853 12.60845505 T 1 0.00197300 -0.00903100 0.00106600 0.00197300 -0.00903100 0.00106600 0.00000000 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 -0.55358400 -0.40039200 0.28139900 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 -0.47334700 0.18947900 0.92245900 0.00000000 +Se 7.71641793 12.96749669 10.83999451 T 1 0.00353000 -0.00518100 -0.01528500 0.00353000 -0.00518100 -0.01528500 0.00000000 +Se 11.81265802 0.94033794 14.45744033 T 1 0.00748400 -0.00896300 0.03605900 0.00748400 -0.00896300 0.03605900 0.00000000 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.64279900 -0.69487300 0.12158100 0.00000000 +Se 11.97392684 10.32980189 13.63602588 T 1 -0.00524100 0.01101100 0.00729300 -0.00524100 0.01101100 0.00729300 0.00000000 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 -0.38317700 0.75159000 0.24262400 0.00000000 +Se 7.77533552 3.99806627 15.58413583 T 1 -0.00180700 -0.00834500 0.01566900 -0.00180700 -0.00834500 0.01566900 0.00000000 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 -0.47830000 0.24322300 -0.32238100 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.76678600 0.98064400 0.05117700 0.00000000 +Se 11.81069779 6.40251859 13.04379513 T 1 -0.00728100 0.00014200 0.00097100 -0.00728100 0.00014200 0.00097100 0.00000000 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.47839000 0.15294300 -0.55366400 0.00000000 +C 7.30480136 8.43411664 16.72466316 T 2 0.01399700 -0.04126600 0.01564600 0.01399700 -0.04126600 0.01564600 0.00000000 +C 6.85550819 7.24942187 16.27737188 T 2 0.02372900 0.00494400 -0.02816300 0.02372900 0.00494400 -0.02816300 0.00000000 +H 8.13062954 8.57079666 17.43565102 T 2 -0.02954900 -0.00579600 -0.02155900 -0.02954900 -0.00579600 -0.02155900 0.00000000 +H 5.88646677 9.50575132 15.92514249 T 2 0.00351100 0.00940000 0.00680100 0.00351100 0.00940000 0.00680100 0.00000000 +O 6.72748013 9.70374748 16.38647793 T 2 -0.02938500 0.02438700 -0.00016900 -0.02938500 0.02438700 -0.00016900 0.00000000 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-232.30820793 energy=-232.30820793 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.32398404 5.99928082 14.40413056 T 1 0.01290800 0.00189900 -0.01697500 0.01290800 0.00189900 -0.01697500 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.21843836 13.99773643 10.05687474 T 1 0.00149500 0.01482000 0.00109700 0.00149500 0.01482000 0.00109700 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.18123712 3.82871331 16.99515507 T 1 0.09350700 0.14666800 -0.03235500 0.09350700 0.14666800 -0.03235500 +Rb 4.28983798 8.14957304 11.40607271 T 1 0.00038700 -0.00551600 0.00217400 0.00038700 -0.00551600 0.00217400 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.27965683 11.44451006 13.19311977 T 1 0.01075100 0.00368500 -0.00447800 0.01075100 0.00368500 -0.00447800 +Rb 8.29901330 0.81415405 14.48883224 T 1 0.00925500 -0.04615500 -0.02404000 0.00925500 -0.04615500 -0.02404000 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.23132626 10.84167323 14.10882208 T 1 -0.00098300 -0.01506700 -0.00807600 -0.00098300 -0.01506700 -0.00807600 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.90154720 4.69361497 16.54354243 T 1 0.11729300 -0.16636600 -0.05533800 0.11729300 -0.16636600 -0.05533800 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23598975 13.26220586 11.31080578 T 1 0.00453100 0.00001800 -0.00314200 0.00453100 0.00001800 -0.00314200 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.36723587 6.71639167 13.02793390 T 1 -0.01365600 0.02234700 -0.08364800 -0.01365600 0.02234700 -0.08364800 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36518058 1.12163545 16.02094088 T 1 -0.00130000 -0.00366500 -0.00285500 -0.00130000 -0.00366500 -0.00285500 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.83437601 8.34689734 12.91333665 T 1 0.00133400 0.00235900 0.00796400 0.00133400 0.00235900 0.00796400 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.75682086 5.77841306 15.61076455 T 1 -0.17474500 -0.29142500 -0.36995400 -0.17474500 -0.29142500 -0.36995400 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.22948923 13.01827687 12.47420600 T 1 0.00152600 -0.00217300 0.00162000 0.00152600 -0.00217300 0.00162000 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.44765263 3.15651893 16.72543792 T 1 -0.00052100 0.01938500 0.00600300 -0.00052100 0.01938500 0.00600300 +Se 0.74245179 8.18912615 11.32942465 T 1 0.00111100 -0.00269000 -0.00157600 0.00111100 -0.00269000 -0.00157600 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.11905569 5.86806920 13.96858262 T 1 -0.07406900 -0.01283100 -0.12338700 -0.07406900 -0.01283100 -0.12338700 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72320535 13.65638628 9.94116937 T 1 -0.00164800 0.01322100 0.00042800 -0.00164800 0.01322100 0.00042800 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83440447 11.33893794 12.54121254 T 1 0.00105700 0.00071900 -0.00038600 0.00105700 0.00071900 -0.00038600 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67727779 12.98731437 10.83198534 T 1 0.00317500 -0.00221700 0.00165300 0.00317500 -0.00221700 0.00165300 +Se 11.80987160 0.91471210 14.40082024 T 1 0.00300900 0.00855900 0.01320500 0.00300900 0.00855900 0.01320500 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.85016232 10.27888674 13.67269744 T 1 0.03030100 0.01509000 -0.00118100 0.03030100 0.01509000 -0.00118100 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.60674862 3.69607469 15.76771399 T 1 0.12118100 -0.07038300 -0.01123500 0.12118100 -0.07038300 -0.01123500 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.84262202 6.35424583 13.07638449 T 1 -0.00498600 -0.00653400 0.01409600 -0.00498600 -0.00653400 0.01409600 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 7.87962154 7.24662830 16.46577743 T 2 -0.80898100 0.09957200 0.28496400 -0.80898100 0.09957200 0.28496400 +C 6.48789969 6.95683149 16.84255171 T 2 1.01118100 1.05030500 -0.32874500 1.01118100 1.05030500 -0.32874500 +H 8.50884015 7.22225818 17.36614055 T 2 0.62750800 -0.52111300 0.13197600 0.62750800 -0.52111300 0.13197600 +H 9.50157332 8.16110789 15.49862332 T 2 -0.42529500 -0.12054300 0.47981800 -0.42529500 -0.12054300 0.47981800 +O 8.52800420 8.31035228 15.58831341 T 2 -0.64603300 -0.13946100 -0.16536200 -0.64603300 -0.13946100 -0.16536200 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.63486135 energy=-230.63486135 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.31620172 5.99581059 14.41600757 T 1 0.00644300 -0.00210800 -0.00648600 0.00644300 -0.00210800 -0.00648600 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.21799597 13.99146904 10.05862423 T 1 0.00217700 0.00896900 0.00248600 0.00217700 0.00896900 0.00248600 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.12653485 3.73869932 17.01377339 T 1 0.03218500 0.01569500 -0.03956500 0.03218500 0.01569500 -0.03956500 +Rb 4.29112928 8.15059250 11.40571452 T 1 0.01684400 -0.02293300 0.02581900 0.01684400 -0.02293300 0.02581900 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.27447603 11.44342473 13.19394161 T 1 0.00202600 0.00162600 -0.00506100 0.00202600 0.00162600 -0.00506100 +Rb 8.29703596 0.83610552 14.50132007 T 1 0.00177900 -0.01049200 -0.01058200 0.00177900 -0.01049200 -0.01058200 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.23150946 10.85025283 14.11248246 T 1 0.01092000 -0.01465800 0.01059400 0.01092000 -0.01465800 0.01059400 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.82994235 4.79295249 16.57635315 T 1 -0.00439800 -0.07510800 -0.04543400 -0.00439800 -0.07510800 -0.04543400 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23633369 13.26488408 11.31040518 T 1 0.00295700 -0.00408000 -0.00220100 0.00295700 -0.00408000 -0.00220100 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.37738230 6.69751845 13.07131430 T 1 -0.02062900 0.02077700 -0.11016700 -0.02062900 0.02077700 -0.11016700 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36573546 1.11742418 16.01758813 T 1 -0.01553700 -0.00037000 -0.00134800 -0.01553700 -0.00037000 -0.00134800 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.83397679 8.34825839 12.91072863 T 1 -0.00108300 -0.01371300 0.00517000 -0.00108300 -0.01371300 0.00517000 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.85509512 5.96912471 15.84679642 T 1 0.65408000 0.29688300 0.31674400 0.65408000 0.29688300 0.31674400 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.22765136 13.02205330 12.47519484 T 1 0.01265800 -0.01074700 -0.00492200 0.01265800 -0.01074700 -0.00492200 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.44537617 3.14612830 16.72233620 T 1 -0.02917800 0.03035400 0.00661800 -0.02917800 0.03035400 0.00661800 +Se 0.74437549 8.18939448 11.32897060 T 1 0.01377000 -0.00039700 0.00525900 0.01377000 -0.00039700 0.00525900 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.17100703 5.86501705 14.05199776 T 1 0.17109700 -0.01917400 0.18283300 0.17109700 -0.01917400 0.18283300 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72412053 13.65218518 9.94044359 T 1 0.00206500 0.00429700 0.00327500 0.00206500 0.00429700 0.00327500 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83465516 11.33987441 12.54352774 T 1 -0.00277200 -0.00908400 0.00115500 -0.00277200 -0.00908400 0.00115500 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67767930 12.98826667 10.83335659 T 1 -0.00325500 -0.00132400 0.00468400 -0.00325500 -0.00132400 0.00468400 +Se 11.81084478 0.91139351 14.39672362 T 1 -0.00199400 0.00033100 -0.00043800 -0.00199400 0.00033100 -0.00043800 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.83725500 10.27281591 13.67040978 T 1 0.01146700 0.02567500 -0.00677200 0.01146700 0.02567500 -0.00677200 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.51969824 3.73957652 15.78240784 T 1 -0.13564000 -0.07111900 0.09953100 -0.13564000 -0.07111900 0.09953100 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.84208551 6.35616805 13.06851582 T 1 -0.00485600 -0.00800300 0.02724000 -0.00485600 -0.00800300 0.02724000 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.40168183 7.19220423 16.29416083 T 2 -0.81616600 0.10118900 -0.26009300 -0.81616600 0.10118900 -0.26009300 +C 5.85319648 6.28795319 17.04730500 T 2 -0.09322300 -0.04926100 -0.13560900 -0.09322300 -0.04926100 -0.13560900 +H 8.10665385 7.56720719 17.29002648 T 2 0.25177800 -0.00861700 0.17298700 0.25177800 -0.00861700 0.17298700 +H 9.76945346 8.23753344 15.19469266 T 2 -0.05516700 -0.14431300 -0.03188100 -0.05516700 -0.14431300 -0.03188100 +O 8.93299483 8.40520926 15.67724272 T 2 -0.00599600 -0.07569000 -0.05657700 -0.00599600 -0.07569000 -0.05657700 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.39352873 energy=-230.39352873 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.31472327 5.99671924 14.41633928 T 1 0.00543900 -0.00401300 -0.00066700 0.00543900 -0.00401300 -0.00066700 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.21742407 13.98985797 10.05685327 T 1 0.00526300 0.00631400 0.00619800 0.00526300 0.00631400 0.00619800 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.12039821 3.73572560 17.02043414 T 1 0.02468400 0.01091700 -0.02211100 0.02468400 0.01091700 -0.02211100 +Rb 4.28843684 8.15323174 11.40212903 T 1 0.01485500 -0.01345100 0.01499300 0.01485500 -0.01345100 0.01499300 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.27355503 11.44289095 13.19470781 T 1 0.00610800 0.00485400 -0.00385200 0.00610800 0.00485400 -0.00385200 +Rb 8.29635305 0.83822863 14.50237145 T 1 0.00512700 -0.01726300 -0.00920600 0.00512700 -0.01726300 -0.00920600 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.23146443 10.85345456 14.10846320 T 1 0.00920700 -0.01848000 0.01985400 0.00920700 -0.01848000 0.01985400 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.83126937 4.80284057 16.58352924 T 1 -0.03792100 -0.02534800 -0.03362400 -0.03792100 -0.02534800 -0.03362400 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23650268 13.26565331 11.31031311 T 1 0.00300200 0.00042100 -0.00299500 0.00300200 0.00042100 -0.00299500 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.37751214 6.69272115 13.08517663 T 1 0.01123100 0.02149400 -0.06724400 0.01123100 0.02149400 -0.06724400 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36619677 1.11709159 16.01722005 T 1 -0.00581100 -0.00132800 -0.00316300 -0.00581100 -0.00132800 -0.00316300 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.83338287 8.34752990 12.90996608 T 1 -0.00042700 0.00987200 0.00734500 -0.00042700 0.00987200 0.00734500 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.75521057 5.92236892 15.79667051 T 1 0.53690700 0.25104000 0.18312000 0.53690700 0.25104000 0.18312000 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.22809362 13.02235739 12.47435463 T 1 0.00236300 -0.00247900 0.00435800 0.00236300 -0.00247900 0.00435800 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.44934994 3.14377679 16.72280430 T 1 -0.01581300 0.01046200 -0.00310500 -0.01581300 0.01046200 -0.00310500 +Se 0.74488521 8.19135519 11.32827772 T 1 0.00976800 -0.00494000 -0.00068600 0.00976800 -0.00494000 -0.00068600 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.14094181 5.87349732 14.02305084 T 1 0.15765900 -0.02748100 0.13548200 0.15765900 -0.02748100 0.13548200 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72395829 13.65141686 9.94095877 T 1 -0.00224100 0.01064600 -0.00208600 -0.00224100 0.01064600 -0.00208600 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83508411 11.33995405 12.54357807 T 1 -0.00043500 -0.00186900 -0.00009200 -0.00043500 -0.00186900 -0.00009200 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67763820 12.98782421 10.83308521 T 1 -0.00081500 0.00160900 0.00211900 -0.00081500 0.00160900 0.00211900 +Se 11.81026302 0.91144290 14.39679342 T 1 0.00774900 -0.00240300 0.00437700 0.00774900 -0.00240300 0.00437700 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.83645006 10.27165462 13.67259474 T 1 0.01576900 0.00336200 -0.01635600 0.01576900 0.00336200 -0.01635600 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.54341947 3.75174673 15.77141802 T 1 -0.13761500 -0.10435400 0.05444300 -0.13761500 -0.10435400 0.05444300 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.84254193 6.35693644 13.06606734 T 1 -0.00120500 -0.00880500 0.01243000 -0.00120500 -0.00880500 0.01243000 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.52269322 7.17809753 16.33310261 T 2 -0.57575300 -0.05519300 -0.22123600 -0.57575300 -0.05519300 -0.22123600 +C 5.86667859 6.29725580 17.06662319 T 2 -0.05498600 -0.03516100 -0.09459000 -0.05498600 -0.03516100 -0.09459000 +H 8.07131189 7.56833181 17.26760790 T 2 0.16424400 0.00472800 0.11477900 0.16424400 0.00472800 0.11477900 +H 9.77730861 8.26221857 15.20079431 T 2 -0.07587000 -0.10286300 -0.03410900 -0.07587000 -0.10286300 -0.03410900 +O 8.93880074 8.41325113 15.68560120 T 2 -0.04567500 -0.00907000 -0.03598900 -0.04567500 -0.00907000 -0.03598900 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.26355632 energy=-230.26355632 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.31400449 5.99746801 14.41623319 T 1 0.00083100 -0.00042400 0.00000400 0.00083100 -0.00042400 0.00000400 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.21661256 13.98883826 10.05582009 T 1 0.00341700 0.00350800 0.00461800 0.00341700 0.00350800 0.00461800 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.11438207 3.73320201 17.02457909 T 1 0.00960900 0.00720100 -0.00422300 0.00960900 0.00720100 -0.00422300 +Rb 4.28565665 8.15585457 11.39914326 T 1 0.00655300 -0.00490300 0.00610500 0.00655300 -0.00490300 0.00610500 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.27278557 11.44222118 13.19514422 T 1 0.00444900 0.00397900 -0.00171400 0.00444900 0.00397900 -0.00171400 +Rb 8.29490802 0.84251685 14.50386713 T 1 0.00659300 -0.01538400 -0.00480000 0.00659300 -0.01538400 -0.00480000 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.22968137 10.85757435 14.10305892 T 1 0.00708900 -0.00996400 0.01390100 0.00708900 -0.00996400 0.01390100 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.84046528 4.80531567 16.58980060 T 1 -0.03024200 0.00003500 -0.01400400 -0.03024200 0.00003500 -0.01400400 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23646565 13.26600225 11.31010719 T 1 0.00025200 0.00041100 0.00017300 0.00025200 0.00041100 0.00017300 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.37541150 6.68901892 13.09705256 T 1 0.01907800 0.01117300 -0.02437100 0.01907800 0.01117300 -0.02437100 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36720259 1.11661903 16.01707496 T 1 0.00018300 -0.00342700 -0.00344200 0.00018300 -0.00342700 -0.00344200 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.83233321 8.34716021 12.91052218 T 1 0.00252700 0.00445500 -0.00162700 0.00252700 0.00445500 -0.00162700 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.63833826 5.86514015 15.75673061 T 1 0.15180900 0.05900800 0.03132900 0.15180900 0.05900800 0.03132900 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.22780907 13.02327037 12.47396141 T 1 0.00215600 -0.00045200 0.00329100 0.00215600 -0.00045200 0.00329100 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.45286922 3.14120297 16.72356870 T 1 -0.00445000 0.00412800 -0.00128300 -0.00445000 0.00412800 -0.00128300 +Se 0.74396045 8.19297845 11.32746973 T 1 0.00342000 -0.00721700 0.00262100 0.00342000 -0.00721700 0.00262100 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.10559932 5.87983179 13.99145797 T 1 0.05482400 0.01129400 0.04683200 0.05482400 0.01129400 0.04683200 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72371845 13.65029830 9.94096925 T 1 -0.00167200 0.00511000 -0.00208700 -0.00167200 0.00511000 -0.00208700 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83543254 11.34028076 12.54362579 T 1 0.00015900 0.00027000 0.00108300 0.00015900 0.00027000 0.00108300 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67827729 12.98880805 10.83311416 T 1 -0.00216700 -0.00026300 0.00005500 -0.00216700 -0.00026300 0.00005500 +Se 11.81033016 0.91141675 14.39730924 T 1 0.00358300 -0.00040500 0.00167700 0.00358300 -0.00040500 0.00167700 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.83413209 10.27075501 13.67502168 T 1 0.01070200 0.00552300 -0.01229000 0.01070200 0.00552300 -0.01229000 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.57157198 3.77785906 15.75679604 T 1 -0.05176500 -0.05142800 0.02480200 -0.05176500 -0.05142800 0.02480200 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.84218456 6.35651648 13.06321114 T 1 0.00509000 0.00245000 0.00353200 0.00509000 0.00245000 0.00353200 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.64995087 7.19185023 16.38807961 T 2 -0.14980200 -0.03954600 -0.05460000 -0.14980200 -0.03954600 -0.05460000 +C 5.88024415 6.30513125 17.08786657 T 2 0.00776000 -0.00767700 -0.02053500 0.00776000 -0.00767700 -0.02053500 +H 8.03523361 7.56831354 17.23782455 T 2 0.04645000 0.00243600 0.02522100 0.04645000 0.00243600 0.02522100 +H 9.79373941 8.28447561 15.20785024 T 2 -0.05090300 -0.04471300 -0.02174300 -0.05090300 -0.04471300 -0.02174300 +O 8.94961282 8.41455403 15.69066436 T 2 -0.04577300 -0.00913200 -0.02221000 -0.04577300 -0.00913200 -0.02221000 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.23975579 energy=-230.23975579 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.31395439 5.99760891 14.41544701 T 1 0.00164800 0.00030600 -0.00036900 0.00164800 0.00030600 -0.00036900 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.21514222 13.98688836 10.05356324 T 1 0.00415600 -0.00212300 0.00396900 0.00415600 -0.00212300 0.00396900 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.10538539 3.72711380 17.03071837 T 1 -0.00087300 0.00048600 0.00158400 -0.00087300 0.00048600 0.00158400 +Rb 4.28059144 8.15927404 11.39356623 T 1 0.00052600 0.00281400 -0.00083400 0.00052600 0.00281400 -0.00083400 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.27068300 11.44009671 13.19592782 T 1 0.00197400 0.00052300 -0.00079200 0.00197400 0.00052300 -0.00079200 +Rb 8.29157392 0.85170400 14.50757629 T 1 0.00195000 -0.00207300 0.00211700 0.00195000 -0.00207300 0.00211700 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.22831089 10.86428838 14.09213117 T 1 -0.00049800 0.00250700 -0.00454900 -0.00049800 0.00250700 -0.00454900 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.86573304 4.80141321 16.60013323 T 1 0.00432700 -0.00447200 -0.00031400 0.00432700 -0.00447200 -0.00031400 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23680052 13.26608501 11.30929479 T 1 0.00035000 0.00008600 -0.00171900 0.00035000 0.00008600 -0.00171900 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.36391344 6.68107194 13.11342252 T 1 -0.00040900 -0.00010500 -0.00319300 -0.00040900 -0.00010500 -0.00319300 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36809992 1.11591033 16.01682176 T 1 0.00314200 0.00189800 0.00122800 0.00314200 0.00189800 0.00122800 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.83010868 8.34561862 12.91209315 T 1 0.00033100 -0.00341200 -0.00020600 0.00033100 -0.00341200 -0.00020600 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.52207561 5.81118918 15.73575847 T 1 -0.00486700 0.00657600 -0.01055300 -0.00486700 0.00657600 -0.01055300 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.22719862 13.02400377 12.47214566 T 1 0.00103200 0.00672300 0.00715600 0.00103200 0.00672300 0.00715600 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.45842015 3.13919137 16.72410463 T 1 0.00662200 -0.00575500 -0.00140500 0.00662200 -0.00575500 -0.00140500 +Se 0.73812510 8.19595912 11.32597858 T 1 0.00091100 -0.00050000 -0.00149400 0.00091100 -0.00050000 -0.00149400 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 5.05512578 5.88442952 13.95530440 T 1 0.01356900 -0.00408200 0.01581700 0.01356900 -0.00408200 0.01581700 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72398783 13.64959028 9.94100887 T 1 -0.00535100 0.00363200 -0.00241100 -0.00535100 0.00363200 -0.00241100 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83600308 11.34006239 12.54424765 T 1 0.00399900 0.00424100 -0.00082700 0.00399900 0.00424100 -0.00082700 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67907817 12.98934163 10.83240552 T 1 -0.00537200 -0.00150500 0.00343700 -0.00537200 -0.00150500 0.00343700 +Se 11.81010308 0.91151320 14.39782741 T 1 0.00376400 -0.00308500 0.00269100 0.00376400 -0.00308500 0.00269100 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.82750726 10.26645373 13.68050697 T 1 -0.00123100 0.00584800 -0.00373800 -0.00123100 0.00584800 -0.00373800 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.61044640 3.82355754 15.74067722 T 1 -0.00081300 0.00108900 -0.00284900 -0.00081300 0.00108900 -0.00284900 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.83954475 6.35545008 13.05996787 T 1 0.00042300 0.00240200 0.00048400 0.00042300 0.00240200 0.00048400 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.76306888 7.23251638 16.44564468 T 2 0.00594800 -0.00164000 -0.00038400 0.00594800 -0.00164000 -0.00038400 +C 5.87923654 6.31485824 17.10395109 T 2 0.00050500 -0.00076300 0.00227800 0.00050500 -0.00076300 0.00227800 +H 8.00737600 7.55930417 17.20121504 T 2 0.01184700 0.00863300 -0.01868300 0.01184700 0.00863300 -0.01868300 +H 9.82840901 8.31706676 15.22044978 T 2 0.00238800 -0.00538900 -0.00170900 0.00238800 -0.00538900 -0.00170900 +O 8.97717041 8.41711734 15.70139965 T 2 -0.00153100 -0.00963000 0.00464500 -0.00153100 -0.00963000 0.00464500 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.28021751 energy=-230.28021751 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.29587749 5.99324386 14.41357697 T 1 -0.00158200 0.00064800 -0.00130000 -0.00158200 0.00064800 -0.00130000 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.20706336 13.97680090 10.04375782 T 1 0.00196000 -0.00274100 -0.00008800 0.00196000 -0.00274100 -0.00008800 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.07461566 3.69703636 17.05446866 T 1 -0.00401700 -0.00461700 0.00537400 -0.00401700 -0.00461700 0.00537400 +Rb 4.27435228 8.16029813 11.39385404 T 1 0.00035800 0.00137800 -0.00004900 0.00035800 0.00137800 -0.00004900 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.26112768 11.42958147 13.19946206 T 1 0.00177100 -0.00025500 0.00023200 0.00177100 -0.00025500 0.00023200 +Rb 8.28085762 0.87800830 14.52236435 T 1 -0.00402400 0.00724300 0.00199000 -0.00402400 0.00724300 0.00199000 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.22192027 10.87974775 14.04346654 T 1 0.00198400 0.00320100 -0.01271500 0.00198400 0.00320100 -0.01271500 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 10.94800723 4.77665616 16.61488277 T 1 0.01937500 -0.01023400 0.00248400 0.01937500 -0.01023400 0.00248400 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.23397106 13.26848035 11.29962203 T 1 -0.00272800 -0.00317300 -0.00127600 -0.00272800 -0.00317300 -0.00127600 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.32058910 6.68883362 13.15864090 T 1 -0.01116700 -0.00026300 0.00823200 -0.01116700 -0.00026300 0.00823200 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.37037174 1.11198078 16.02109826 T 1 0.00167200 0.01056000 0.00612600 0.00167200 0.01056000 0.00612600 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.82535872 8.33302199 12.91440765 T 1 -0.00140100 0.00030900 0.00381100 -0.00140100 0.00030900 0.00381100 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.36590339 5.75931995 15.74190261 T 1 -0.03567900 -0.01082900 -0.00224500 -0.03567900 -0.01082900 -0.00224500 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.21645012 13.03674737 12.46622002 T 1 -0.00106800 0.00388500 0.00205700 -0.00106800 0.00388500 0.00205700 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.47507243 3.13008421 16.72789975 T 1 0.00174200 -0.00439000 -0.00315000 0.00174200 -0.00439000 -0.00315000 +Se 0.73189807 8.19955285 11.32613846 T 1 0.00147700 0.00057400 -0.00300500 0.00147700 0.00057400 -0.00300500 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94986232 5.84393124 13.94676711 T 1 -0.02652900 -0.00857000 -0.00335500 -0.02652900 -0.00857000 -0.00335500 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.72054940 13.64484361 9.94562832 T 1 0.00110300 -0.00824900 0.00048800 0.00110300 -0.00824900 0.00048800 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.83400291 11.34420164 12.54396286 T 1 0.00057800 0.00095000 0.00064300 0.00057800 0.00095000 0.00064300 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67587069 12.99405553 10.83218366 T 1 -0.00012300 0.00098700 0.00052100 -0.00012300 0.00098700 0.00052100 +Se 11.80301172 0.90974134 14.41180047 T 1 -0.00402700 -0.00399500 -0.00031100 -0.00402700 -0.00399500 -0.00031100 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81947903 10.23864849 13.72478679 T 1 -0.00058700 -0.00587000 0.01316200 -0.00058700 -0.00587000 0.01316200 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.66710360 3.91774161 15.70659102 T 1 0.01635300 0.02043500 -0.00929300 0.01635300 0.02043500 -0.00929300 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.80633009 6.35921348 13.03247478 T 1 -0.00810900 -0.00129600 -0.00345100 -0.00810900 -0.00129600 -0.00345100 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.99147555 7.34261292 16.51584942 T 2 0.05935200 0.02481600 0.00913800 0.05935200 0.02481600 0.00913800 +C 5.82588848 6.31543019 17.13322210 T 2 -0.00846600 0.00526300 0.00763400 -0.00846600 0.00526300 0.00763400 +H 8.07261795 7.56891597 17.11641669 T 2 0.01571100 0.00213700 -0.01901900 0.01571100 0.00213700 -0.01901900 +H 10.01622178 8.43970345 15.27694614 T 2 0.05812800 0.02109100 0.00285500 0.05812800 0.02109100 0.00285500 +O 9.14642961 8.47626204 15.74416619 T 2 0.04258300 0.00892300 0.00546500 0.04258300 0.00892300 0.00546500 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.33437978 energy=-230.33437978 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.28026359 5.98567122 14.41916480 T 1 0.00113400 -0.00412300 0.00349800 0.00113400 -0.00412300 0.00349800 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.19707249 13.95931449 10.02717096 T 1 -0.00531000 0.00049600 -0.00450900 -0.00531000 0.00049600 -0.00450900 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.04240821 3.65312958 17.07805035 T 1 -0.00430500 -0.00521400 0.00489200 -0.00430500 -0.00521400 0.00489200 +Rb 4.26912041 8.15682350 11.39646609 T 1 -0.00060000 -0.00210500 0.00107100 -0.00060000 -0.00210500 0.00107100 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.23352016 11.40591045 13.21163774 T 1 0.00047300 0.00022700 0.00231200 0.00047300 0.00022700 0.00231200 +Rb 8.26912317 0.91744565 14.54775268 T 1 -0.00183800 0.00846100 0.00471900 -0.00183800 0.00846100 0.00471900 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.20381040 10.89452903 14.00080995 T 1 0.00231100 0.00157600 -0.00633700 0.00231100 0.00157600 -0.00633700 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.04070176 4.78029058 16.63380341 T 1 0.02038000 -0.00594900 0.00078500 0.02038000 -0.00594900 0.00078500 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.22641465 13.27399420 11.28167751 T 1 0.00283500 0.00399100 -0.00450300 0.00283500 0.00399100 -0.00450300 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.29267684 6.71408957 13.19574504 T 1 -0.00695500 0.00303000 0.00671700 -0.00695500 0.00303000 0.00671700 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36841169 1.10594301 16.01966232 T 1 0.00150100 -0.00322300 -0.00171200 0.00150100 -0.00322300 -0.00171200 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.81531054 8.31622864 12.92035892 T 1 -0.00066600 -0.00110900 0.00338500 -0.00066600 -0.00110900 0.00338500 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.25022618 5.73177813 15.75004895 T 1 -0.01893800 -0.00584700 -0.00199900 -0.01893800 -0.00584700 -0.00199900 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.19933482 13.04962905 12.45606218 T 1 -0.00233300 -0.00555600 -0.00609100 -0.00233300 -0.00555600 -0.00609100 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.48080501 3.11898022 16.73922928 T 1 0.01185600 -0.00377600 0.00003100 0.01185600 -0.00377600 0.00003100 +Se 0.72067159 8.21621461 11.32811461 T 1 0.00153000 0.00213100 -0.00380100 0.00153000 0.00213100 -0.00380100 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.86812316 5.79517275 13.94014860 T 1 -0.01469100 -0.00892200 -0.00021800 -0.01469100 -0.00892200 -0.00021800 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.71626526 13.63904331 9.94772036 T 1 -0.00437500 0.00402300 -0.00049400 -0.00437500 0.00402300 -0.00049400 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.82919015 11.34600422 12.54215489 T 1 -0.00051100 -0.00150200 -0.00074300 -0.00051100 -0.00150200 -0.00074300 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67283758 12.99859661 10.83332809 T 1 0.00119700 0.00052400 -0.00199000 0.00119700 0.00052400 -0.00199000 +Se 11.79295007 0.90488215 14.41779960 T 1 0.00200900 -0.00122900 0.00295200 0.00200900 -0.00122900 0.00295200 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.77469976 10.18914750 13.77548524 T 1 0.00337000 -0.00021600 -0.00036300 0.00337000 -0.00021600 -0.00036300 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.74594091 4.04811595 15.65232191 T 1 0.01346500 0.02585400 -0.01023200 0.01346500 0.02585400 -0.01023200 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.79186231 6.34884277 13.01617694 T 1 -0.00694100 -0.00281200 -0.00274000 -0.00694100 -0.00281200 -0.00274000 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 9.21026342 7.45720280 16.55226957 T 2 0.04686400 0.01793800 0.00263300 0.04686400 0.01793800 0.00263300 +C 5.74270809 6.29063990 17.15133743 T 2 -0.00817600 -0.00053900 -0.00169800 -0.00817600 -0.00053900 -0.00169800 +H 8.21228598 7.56995674 17.05722931 T 2 0.02573700 -0.00084000 -0.00941000 0.02573700 -0.00084000 -0.00941000 +H 10.17933846 8.62968598 15.32488388 T 2 0.03877600 0.03056400 0.00243100 0.03877600 0.03056400 0.00243100 +O 9.29176064 8.56870938 15.77738627 T 2 0.02996700 0.01500500 0.00246000 0.02996700 0.01500500 0.00246000 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.38457507 energy=-230.38457507 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.26012246 5.98437756 14.42908070 T 1 0.00054200 -0.00037500 0.00247700 0.00054200 -0.00037500 0.00247700 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.19211505 13.94889654 10.01410634 T 1 -0.00422800 0.00241900 -0.00385200 -0.00422800 0.00241900 -0.00385200 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 4.01007301 3.62350301 17.10629536 T 1 -0.00042000 -0.00185500 0.00421600 -0.00042000 -0.00185500 0.00421600 +Rb 4.26936153 8.14944953 11.40265882 T 1 0.00106600 -0.00200400 -0.00028200 0.00106600 -0.00200400 -0.00028200 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 1.22583724 11.39491309 13.22024823 T 1 0.00002300 -0.00107100 0.00119200 0.00002300 -0.00107100 0.00119200 +Rb 8.26517859 0.94526457 14.56427066 T 1 -0.00080500 0.00466900 0.00145700 -0.00080500 0.00466900 0.00145700 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.20266027 10.91747975 13.97525357 T 1 0.00499700 -0.00074000 -0.00069400 0.00499700 -0.00074000 -0.00069400 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.10583594 4.79920107 16.62354630 T 1 0.01144800 -0.00314700 -0.00303500 0.01144800 -0.00314700 -0.00303500 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.22155500 13.29213593 11.26364970 T 1 0.00126100 0.00158600 -0.00253700 0.00126100 0.00158600 -0.00253700 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.27334499 6.74982817 13.22863796 T 1 -0.00299100 0.00308600 0.00338100 -0.00299100 0.00308600 0.00338100 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.36757770 1.09905046 16.01880895 T 1 0.00199800 0.00204500 0.00041700 0.00199800 0.00204500 0.00041700 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 12.82010076 8.30393216 12.91910784 T 1 0.00160800 -0.00393800 -0.00251200 0.00160800 -0.00393800 -0.00251200 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.18077344 5.70389123 15.75684169 T 1 -0.00936600 -0.00163300 0.00309700 -0.00936600 -0.00163300 0.00309700 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.18972463 13.05739822 12.44951274 T 1 -0.00054200 -0.00715900 -0.00684600 -0.00054200 -0.00715900 -0.00684600 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.47885082 3.10414354 16.75765480 T 1 -0.00202000 -0.00273300 0.00095900 -0.00202000 -0.00273300 0.00095900 +Se 0.72153599 8.22074297 11.32494718 T 1 -0.00039800 0.00128000 0.00061800 -0.00039800 0.00128000 0.00061800 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.80630171 5.75461607 13.94736662 T 1 -0.00753700 -0.00556700 -0.00031500 -0.00753700 -0.00556700 -0.00031500 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 0.71500147 13.63344130 9.94880397 T 1 -0.00096400 -0.00033400 0.00119100 -0.00096400 -0.00033400 0.00119100 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.82830297 11.34622999 12.54156270 T 1 -0.00123900 -0.00236200 -0.00071900 -0.00123900 -0.00236200 -0.00071900 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.67136133 13.00314232 10.83273902 T 1 0.00234300 0.00339100 -0.00007900 0.00234300 0.00339100 -0.00007900 +Se 11.79184845 0.90450634 14.41689032 T 1 0.00019100 -0.00053200 0.00105900 0.00019100 -0.00053200 0.00105900 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.77411530 10.14898285 13.84332581 T 1 0.00666000 -0.00223800 0.00803100 0.00666000 -0.00223800 0.00803100 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 7.78585343 4.12280021 15.62137342 T 1 0.00726300 0.00786100 -0.00366100 0.00726300 0.00786100 -0.00366100 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 11.77892432 6.34987191 13.00169910 T 1 -0.00203200 0.00057700 -0.00116900 -0.00203200 0.00057700 -0.00116900 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 9.45015983 7.58573274 16.56012025 T 2 0.03275500 0.00804900 -0.00068400 0.03275500 0.00804900 -0.00068400 +C 5.68516237 6.25721246 17.16410956 T 2 -0.00328600 -0.00192100 -0.00076000 -0.00328600 -0.00192100 -0.00076000 +H 8.43419226 7.61789121 17.04743627 T 2 0.03031700 0.00387600 -0.00714800 0.03031700 0.00387600 -0.00714800 +H 10.35050155 8.84478427 15.33836014 T 2 0.01941700 0.01881600 -0.00157600 0.01941700 0.01881600 -0.00157600 +O 9.46733845 8.70103329 15.81700437 T 2 0.02005600 0.00962000 -0.00065700 0.02005600 0.00962000 -0.00065700 +65 +Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-230.41398436 energy=-230.41398436 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-230.41519608 pbc="T T T" +Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.03774900 -0.26354900 -0.26698900 0.00000000 +Rb 1.20803259 5.97566082 14.44630970 T 1 0.01546400 -0.00342900 0.00631700 0.01546400 -0.00342900 0.00631700 0.00000000 +Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.07909800 -0.32459400 -0.06723100 0.00000000 +Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 -0.11311600 -0.00286300 -0.38979100 0.00000000 +Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.01410500 -0.32728900 -0.20430300 0.00000000 +Rb 4.21797040 13.96535679 10.03171551 T 1 0.00219000 -0.00400800 0.00318200 0.00219000 -0.00400800 0.00318200 0.00000000 +Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.12614400 -0.02978100 -0.30364800 0.00000000 +Rb 3.95858040 3.65280335 17.20051490 T 1 -0.01145600 -0.02506600 -0.00412500 -0.01145600 -0.02506600 -0.00412500 0.00000000 +Rb 4.28394699 8.13736633 11.41875429 T 1 -0.00068800 0.00329400 -0.00443600 -0.00068800 0.00329400 -0.00443600 0.00000000 +Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.18286700 0.24176100 -0.21530600 0.00000000 +Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.19954800 -0.04611800 -0.43775100 0.00000000 +Rb 1.31285733 11.40996462 13.20324527 T 1 -0.00220900 0.00238100 -0.00103400 -0.00220900 0.00238100 -0.00103400 0.00000000 +Rb 8.26110853 0.96916429 14.58292027 T 1 -0.00695000 -0.00478000 -0.00638300 -0.00695000 -0.00478000 -0.00638300 0.00000000 +Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 -0.11147600 -0.03341500 -0.27330500 0.00000000 +Rb 8.28272274 10.90770719 13.95122572 T 1 0.00237900 0.00228300 0.00121800 0.00237900 0.00228300 0.00121800 0.00000000 +Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 -0.19995900 -0.05961900 -0.43079800 0.00000000 +Rb 11.13774189 4.68249664 16.67264786 T 1 0.00452800 -0.00114300 -0.01410200 0.00452800 -0.00114300 -0.01410200 0.00000000 +Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 -0.22419100 0.24558400 -0.22697400 0.00000000 +Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 -0.10678400 -0.38870600 -0.00575300 0.00000000 +Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 -0.02404800 -0.25611800 -0.26752900 0.00000000 +Rb 11.24916481 13.27730878 11.26749855 T 1 0.00311000 0.00206600 -0.00139500 0.00311000 0.00206600 -0.00139500 0.00000000 +Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 -0.02354600 -0.33607000 -0.19658500 0.00000000 +Rb 8.23312156 6.77041808 13.24979722 T 1 -0.00836100 -0.00766000 0.00716400 -0.00836100 -0.00766000 0.00716400 0.00000000 +Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.13202900 0.03360800 -0.42209400 0.00000000 +Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 1.24965400 0.33902500 1.28596600 0.00000000 +Co 13.37270817 1.08755446 16.02649260 T 1 0.00685800 -0.01278300 -0.00115800 0.00685800 -0.01278300 -0.00115800 0.00000000 +Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.19326300 -0.25397900 0.01840600 0.00000000 +Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 -0.18383000 -0.26064100 0.15340000 0.00000000 +Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 -1.25458500 0.34231700 1.28317800 0.00000000 +Co 12.85861558 8.29668015 12.88084569 T 1 0.02244700 0.01779700 -0.01091200 0.02244700 0.01779700 -0.01091200 0.00000000 +Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 -0.00914500 -0.07048600 0.00047300 0.00000000 +Co 6.11313786 5.67441892 15.77382759 T 1 -0.01210000 0.03330600 -0.00712700 -0.01210000 0.03330600 -0.00712700 0.00000000 +Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 -0.01006700 -0.58918900 -0.22968900 0.00000000 +Co 6.23269397 13.04170401 12.45981316 T 1 0.00621100 0.01983500 0.00563500 0.00621100 0.01983500 0.00563500 0.00000000 +Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 -0.04301500 -0.71806900 -0.34864400 0.00000000 +Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 -0.00140800 -0.09644500 -0.04669200 0.00000000 +Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 -0.62213400 -0.70997200 0.11488400 0.00000000 +Se 0.48482999 3.08110929 16.78768718 T 1 0.01682200 0.00888000 -0.00679300 0.01682200 0.00888000 -0.00679300 0.00000000 +Se 0.75384615 8.19709595 11.29147749 T 1 -0.00973300 0.00739700 0.01307500 -0.00973300 0.00739700 0.01307500 0.00000000 +Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.45881200 0.22853400 0.89876600 0.00000000 +Se 4.75557667 5.72257957 13.95482739 T 1 0.01819400 -0.01902100 0.02339700 0.01819400 -0.01902100 0.02339700 0.00000000 +Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.42394700 -0.25269100 0.32468100 0.00000000 +Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 -0.47753000 0.11169200 -0.59091700 0.00000000 +Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 -0.74806300 0.96743700 0.02826700 0.00000000 +Se 0.73429806 13.62875286 9.93356256 T 1 0.00744500 -0.00339500 0.00648800 0.00744500 -0.00339500 0.00648800 0.00000000 +Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.52435800 0.34016900 -0.28401500 0.00000000 +Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.41173100 0.83086400 0.19100900 0.00000000 +Se 4.87417105 11.33006745 12.56976368 T 1 -0.00571900 -0.01277400 -0.01321600 -0.00571900 -0.01277400 -0.01321600 0.00000000 +Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 -0.55261300 -0.30528100 0.35492000 0.00000000 +Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 -0.47617700 0.18433100 0.92535200 0.00000000 +Se 7.69172789 12.99641809 10.82183155 T 1 -0.00022600 -0.00762200 0.01159800 -0.00022600 -0.00762200 0.01159800 0.00000000 +Se 11.77844892 0.89914494 14.44385453 T 1 0.00233200 -0.01057800 -0.02440300 0.00233200 -0.01057800 -0.02440300 0.00000000 +Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.63170100 -0.70023600 0.09871000 0.00000000 +Se 11.89724857 10.18705517 13.81145973 T 1 0.00380400 0.00639800 0.01258400 0.00380400 0.00639800 0.01258400 0.00000000 +Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 -0.39866300 0.78694000 0.26358900 0.00000000 +Se 7.79366662 4.17642430 15.61375860 T 1 0.00334600 0.00723600 -0.00744400 0.00334600 0.00723600 -0.00744400 0.00000000 +Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 -0.44818800 0.24867200 -0.22071900 0.00000000 +Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.77488800 0.98825200 0.05259000 0.00000000 +Se 11.74342666 6.38288266 12.96938006 T 1 -0.00557600 -0.01760100 0.00265300 -0.00557600 -0.01760100 0.00265300 0.00000000 +Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.47360900 0.11644600 -0.56525100 0.00000000 +C 9.80011986 7.60117672 16.50902771 T 2 0.01894000 0.02274300 0.01792600 0.01894000 0.02274300 0.01792600 0.00000000 +C 5.62328853 6.23789035 17.17982568 T 2 0.01395700 0.00159900 -0.01217600 0.01395700 0.00159900 -0.01217600 0.00000000 +H 8.78163953 7.58518474 16.99786314 T 2 0.00735500 0.00013700 -0.00247200 0.00735500 0.00013700 -0.00247200 0.00000000 +H 10.62792724 8.90961237 15.26636048 T 2 0.00192500 -0.01494900 -0.01276700 0.00192500 -0.01494900 -0.01276700 0.00000000 +O 9.75661465 8.70448389 15.76793880 T 2 0.02074700 0.02893500 0.01850200 0.02074700 0.02893500 0.01850200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz new file mode 100644 index 000000000..74c34e776 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz @@ -0,0 +1,680 @@ +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-433.99795727 energy=-433.99795727 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-434.01223395 pbc="T T T" +Ti 5.88059103 6.83407453 15.51777253 T 1 -0.00157400 0.02131600 -0.02230000 -0.00157400 0.02131600 -0.02230000 0.00000000 +Ti 8.80607204 1.69005944 15.50528252 T 1 0.00130800 0.00533800 -0.00874400 0.00130800 0.00533800 -0.00874400 0.00000000 +Ti 7.36460416 9.29914611 15.49045663 T 1 -0.00019200 -0.00635700 -0.00404600 -0.00019200 -0.00635700 -0.00404600 0.00000000 +Ti 10.22400504 4.24379914 15.51531935 T 1 0.01950400 0.01087200 0.01159200 0.01950400 0.01087200 0.01159200 0.00000000 +Ti 10.28520434 9.33005723 15.49163252 T 1 -0.00135900 -0.00853300 -0.00656200 -0.00135900 -0.00853300 -0.00656200 0.00000000 +Ti 7.39813951 4.21987225 15.51142586 T 1 0.03365600 -0.01352000 -0.02009600 0.03365600 -0.01352000 -0.02009600 0.00000000 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.02562800 0.14788200 0.21485000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00545600 0.07816400 0.64015800 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.22864100 0.03385600 0.44414300 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.02098800 -0.13500200 0.43943700 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.25445100 -0.03908800 0.32966500 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.03959000 -0.23784800 0.40901600 0.00000000 +Ti 8.88807557 6.81053196 15.50714511 T 1 0.00892900 -0.00011800 0.00383400 0.00892900 -0.00011800 0.00383400 0.00000000 +Sb 5.88194204 1.59170193 15.88496272 T 1 -0.01085100 -0.00736300 -0.02195200 -0.01085100 -0.00736300 -0.02195200 0.00000000 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00646300 0.04782600 -0.70590100 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00170200 -0.02376500 -0.66073900 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00029800 -0.05473300 -0.32398600 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00533700 -0.15383300 -0.37325200 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.14281700 0.12045500 -0.34048300 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.22797300 0.02080400 -0.39429800 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.13496000 0.12365100 -0.35269800 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.19730700 0.04132900 -0.38938000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00088900 0.09210800 0.82154700 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00047400 -0.09032300 0.66139900 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.11177600 -0.03915900 0.88704500 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12954000 0.07759700 0.57706800 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.11260900 -0.04775100 0.90300100 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.13802700 0.08335700 0.57604300 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00336000 0.00526900 -0.84165800 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00382700 -0.00157200 -0.22600200 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00720600 -0.11556600 -1.08549100 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01501100 0.05038900 -1.10390200 0.00000000 +Ti 0.00994820 6.82367640 15.52939229 T 1 -0.00524500 -0.01360400 0.00146000 -0.00524500 -0.01360400 0.00146000 0.00000000 +Ti 2.95543583 1.69039138 15.50563720 T 1 0.00974400 0.00461900 -0.01163400 0.00974400 0.00461900 -0.01163400 0.00000000 +Ti 1.47830098 9.32833828 15.49242111 T 1 0.00200100 -0.00602700 -0.00393200 0.00200100 -0.00602700 -0.00393200 0.00000000 +Ti 4.35292631 4.21845987 15.51245669 T 1 -0.00654000 -0.00231800 -0.00590300 -0.00654000 -0.00231800 -0.00590300 0.00000000 +Ti 4.39739610 9.30077903 15.48914875 T 1 0.00037800 -0.00385900 -0.00296000 0.00037800 -0.00385900 -0.00296000 0.00000000 +Ti 1.52901311 4.24661311 15.51407554 T 1 -0.00320700 0.00195700 0.00773900 -0.00320700 0.00195700 0.00773900 0.00000000 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.03196800 0.14534400 0.21657900 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00479700 0.08143600 0.51814200 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.24204500 -0.04059000 0.31937700 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.04599200 -0.23726500 0.40766200 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.23381900 0.03848300 0.44944200 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.02178200 -0.13635500 0.44042700 0.00000000 +Ti 2.86934554 6.81012590 15.51165183 T 1 -0.00102100 0.00788600 -0.00580700 -0.00102100 0.00788600 -0.00580700 0.00000000 +Sb 0.00867033 1.65430414 15.92031144 T 1 0.00077800 0.01480900 -0.01853600 0.00077800 0.01480900 -0.01853600 0.00000000 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00482400 0.05862800 -0.69597000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.01703400 -0.02759100 -0.66248200 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00098300 -0.03851700 -0.37291200 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00425200 -0.15719800 -0.37418800 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.14082800 0.12687700 -0.35298800 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.19911100 0.04268900 -0.38762000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.14135100 0.12065100 -0.34257500 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.22740300 0.01928500 -0.39667000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00529800 0.09351400 0.82176900 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00159400 -0.08543600 0.68125700 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.10912400 -0.04632100 0.90364300 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.13433200 0.08408900 0.58068000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.11252900 -0.03898800 0.88559100 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.12660500 0.07594800 0.57543500 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00443900 0.00664200 -0.83997000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00114900 0.01011700 -0.21398200 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00484300 -0.11548200 -1.07387400 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01176600 0.04916100 -1.10387500 0.00000000 +O 5.87670755 5.11723804 16.74419776 T 2 -0.00080900 -0.02355500 0.01803700 -0.00080900 -0.02355500 0.01803700 0.00000000 +H 5.88250457 5.09842086 17.72078485 T 2 -0.00284600 0.00528500 0.00133100 -0.00284600 0.00528500 0.00133100 0.00000000 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.74526252 energy=-433.74526252 pbc="T T T" +Ti 5.87476358 6.83315717 15.46975665 T 1 0.07574900 0.02430500 -0.04789600 0.07574900 0.02430500 -0.04789600 +Ti 8.78537787 1.70110191 15.50765998 T 1 -0.00503800 0.01181300 0.00182700 -0.00503800 0.01181300 0.00182700 +Ti 7.36590504 9.31809500 15.48037775 T 1 0.00934900 -0.00485000 0.00915600 0.00934900 -0.00485000 0.00915600 +Ti 10.22622020 4.26747112 15.51969030 T 1 -0.01233400 -0.01653400 -0.00476500 -0.01233400 -0.01653400 -0.00476500 +Ti 10.27831654 9.32535530 15.49148614 T 1 0.00656400 -0.00367100 0.00409200 0.00656400 -0.00367100 0.00409200 +Ti 7.40000377 4.22680246 15.54798745 T 1 0.04743900 -0.04784000 -0.00172200 0.04743900 -0.04784000 -0.00172200 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.90055289 6.81382737 15.52256534 T 1 -0.01560300 -0.00434900 0.00324300 -0.01560300 -0.00434900 0.00324300 +Sb 5.86861721 1.59019356 15.87095804 T 1 0.00804700 0.00600800 0.01687600 0.00804700 0.00600800 0.01687600 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -0.00285856 6.82340768 15.53306957 T 1 0.00541500 -0.00841800 0.00575700 0.00541500 -0.00841800 0.00575700 +Ti 2.93289994 1.68185785 15.50287758 T 1 0.01350400 -0.00562800 0.00387000 0.01350400 -0.00562800 0.00387000 +Ti 1.47297548 9.33853779 15.48706456 T 1 0.00541400 -0.00764100 0.01212900 0.00541400 -0.00764100 0.01212900 +Ti 4.35196120 4.20962208 15.47044348 T 1 0.00004600 -0.07024900 -0.07017800 0.00004600 -0.07024900 -0.07017800 +Ti 4.39059768 9.28222998 15.49830619 T 1 0.02859000 -0.01468100 -0.00073800 0.02859000 -0.01468100 -0.00073800 +Ti 1.53133539 4.24343504 15.52128177 T 1 0.03445900 0.00325300 0.00336300 0.03445900 0.00325300 0.00336300 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.88772229 6.80122773 15.50424922 T 1 -0.08675000 0.04879200 -0.06370100 -0.08675000 0.04879200 -0.06370100 +Sb -0.00898643 1.65898301 15.91183151 T 1 0.01266400 0.00141600 -0.00049000 0.01266400 0.00141600 -0.00049000 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 5.79698237 5.15449385 16.70186777 T 2 -0.13731400 0.07940700 -0.03746600 -0.13731400 0.07940700 -0.03746600 +H 5.21091531 5.48223609 17.41952377 T 2 0.26326600 -0.15084800 0.51182700 0.26326600 -0.15084800 0.51182700 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.36830665 energy=-433.36830665 pbc="T T T" +Ti 5.80383088 6.81253472 15.51269706 T 1 0.00147800 0.02029600 -0.00067700 0.00147800 0.02029600 -0.00067700 +Ti 8.78853501 1.69176893 15.50731752 T 1 -0.00080900 -0.00592700 -0.00184100 -0.00080900 -0.00592700 -0.00184100 +Ti 7.35034510 9.32467957 15.47761988 T 1 0.00080900 0.00060900 -0.00071100 0.00080900 0.00060900 -0.00071100 +Ti 10.24369810 4.27972015 15.52134092 T 1 0.00054200 0.00069400 -0.00342100 0.00054200 0.00069400 -0.00342100 +Ti 10.27320357 9.33162606 15.48948119 T 1 -0.00506000 0.00301200 -0.00272500 -0.00506000 0.00301200 -0.00272500 +Ti 7.35728826 4.27021935 15.55208564 T 1 -0.00748500 -0.00039100 0.00844900 -0.00748500 -0.00039100 0.00844900 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.91430639 6.81182960 15.52144639 T 1 -0.00196300 0.00233600 -0.00048900 -0.00196300 0.00233600 -0.00048900 +Sb 5.86592967 1.59110947 15.85614712 T 1 -0.00042500 -0.00534200 -0.00216800 -0.00042500 -0.00534200 -0.00216800 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.74001437 6.83140768 15.53143605 T 1 -0.00472600 0.00700700 0.00374700 -0.00472600 0.00700700 0.00374700 +Ti 2.91927203 1.69110725 15.50353443 T 1 -0.00247700 -0.00210500 0.00006900 -0.00247700 -0.00210500 0.00006900 +Ti 1.46520221 9.34597015 15.48030761 T 1 0.00532600 0.00746400 -0.00237700 0.00532600 0.00746400 -0.00237700 +Ti 4.35133282 4.27479454 15.53481668 T 1 -0.01172900 -0.00431100 -0.00472800 -0.01172900 -0.00431100 -0.00472800 +Ti 4.36619072 9.29530928 15.50188132 T 1 -0.00296800 0.00121800 -0.00373900 -0.00296800 0.00121800 -0.00373900 +Ti 1.49580322 4.23986957 15.52059143 T 1 -0.00044800 0.00071100 -0.00046600 -0.00044800 0.00071100 -0.00046600 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.96499743 6.75055858 15.56228111 T 1 -0.00252900 0.00308300 -0.00588000 -0.00252900 0.00308300 -0.00588000 +Sb -0.01420723 1.65914292 15.91496848 T 1 0.00535100 -0.00087800 0.00205300 0.00535100 -0.00087800 0.00205300 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 5.92634781 5.07940752 16.73159495 T 2 0.01579400 -0.00277000 0.00245900 0.01579400 -0.00277000 0.00245900 +H 4.95209210 5.63931881 16.96388297 T 2 -0.01845400 -0.00503800 -0.00282400 -0.01845400 -0.00503800 -0.00282400 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.83878012 energy=-433.83878012 pbc="T T T" +Ti 5.79510916 6.77950220 15.55199242 T 1 -0.07563600 -0.32932700 0.40136500 -0.07563600 -0.32932700 0.40136500 +Ti 8.79109241 1.68623876 15.50715289 T 1 0.02803700 -0.06110600 -0.00067600 0.02803700 -0.06110600 -0.00067600 +Ti 7.35049235 9.32377688 15.47906542 T 1 0.00042000 -0.01046800 0.01603300 0.00042000 -0.01046800 0.01603300 +Ti 10.25164584 4.27971107 15.52031481 T 1 0.07833400 0.00020800 -0.01575500 0.07833400 0.00020800 -0.01575500 +Ti 10.27270079 9.33141349 15.48925691 T 1 -0.00862100 -0.00012400 -0.00152200 -0.00862100 -0.00012400 -0.00152200 +Ti 7.36261244 4.26481951 15.54660844 T 1 0.05157400 -0.05414400 -0.03516900 0.05157400 -0.05414400 -0.03516900 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.91530676 6.81485364 15.52254084 T 1 0.01181400 0.02820500 0.00947200 0.01181400 0.02820500 0.00947200 +Sb 5.86472425 1.58950415 15.85364062 T 1 -0.01230700 -0.01861600 -0.02985800 -0.01230700 -0.01861600 -0.02985800 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.74349506 6.83088871 15.53171795 T 1 0.02799400 -0.00093300 0.00831100 0.02799400 -0.00093300 0.00831100 +Ti 2.92045577 1.69107512 15.50467759 T 1 0.01129200 0.00271700 0.01144200 0.01129200 0.00271700 0.01144200 +Ti 1.46637203 9.34231885 15.48071674 T 1 0.01534100 -0.02699000 0.00403300 0.01534100 -0.02699000 0.00403300 +Ti 4.38121321 4.29754254 15.57917968 T 1 0.29027000 0.21327100 0.44797000 0.29027000 0.21327100 0.44797000 +Ti 4.36336654 9.29996107 15.49634661 T 1 -0.02902500 0.04703400 -0.04739800 -0.02902500 0.04703400 -0.04739800 +Ti 1.49093697 4.24006184 15.51637099 T 1 -0.04891700 -0.00357900 -0.04360200 -0.04891700 -0.00357900 -0.04360200 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.99038514 6.73697909 15.59253422 T 1 0.23845700 -0.13856300 0.30136500 0.23845700 -0.13856300 0.30136500 +Sb 11.73405588 1.65772253 15.91436277 T 1 0.01345400 -0.01026300 -0.00578700 0.01345400 -0.01026300 -0.00578700 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.04116504 5.02056587 16.68424455 T 2 1.17264600 -0.58780700 -0.46952400 1.17264600 -0.58780700 -0.46952400 +H 4.76031567 5.74437352 16.90030522 T 2 -1.96507200 1.08708800 -0.66587500 -1.96507200 1.08708800 -0.66587500 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-434.64753758 energy=-434.64753758 pbc="T T T" +Ti 5.80081945 6.74672879 15.58811865 T 1 0.03199500 -0.24981300 0.29689300 0.03199500 -0.24981300 0.29689300 +Ti 8.79583452 1.67739260 15.50654546 T 1 0.03554300 -0.07359100 -0.01060400 0.03554300 -0.07359100 -0.01060400 +Ti 7.35115819 9.31992991 15.48069601 T 1 0.01258200 -0.01950500 0.02931200 0.01258200 -0.01950500 0.02931200 +Ti 10.26361177 4.27962063 15.51812629 T 1 0.10329300 -0.00559600 -0.02547000 0.10329300 -0.00559600 -0.02547000 +Ti 10.27230890 9.33027818 15.48948509 T 1 -0.00518700 -0.00380800 0.00235800 -0.00518700 -0.00380800 0.00235800 +Ti 7.39497798 4.24582427 15.52840960 T 1 0.25595700 -0.17028200 -0.17675500 0.25595700 -0.17028200 -0.17675500 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.91859373 6.81937653 15.52356507 T 1 0.02042600 0.03351200 0.01308200 0.02042600 0.03351200 0.01308200 +Sb 5.86245252 1.58634669 15.85062894 T 1 -0.00715500 -0.03285900 -0.03441000 -0.00715500 -0.03285900 -0.03441000 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.74736074 6.83064871 15.53222272 T 1 0.03490300 -0.00346200 0.00831700 0.03490300 -0.00346200 0.00831700 +Ti 2.92280759 1.69249138 15.50612195 T 1 0.01425600 0.00530000 0.01896900 0.01425600 0.00530000 0.01896900 +Ti 1.46919289 9.33923384 15.48097402 T 1 0.02620700 -0.03419700 0.00541100 0.02620700 -0.03419700 0.00541100 +Ti 4.41373260 4.30865899 15.62142521 T 1 0.30835800 0.11337500 0.37078300 0.30835800 0.11337500 0.37078300 +Ti 4.35973650 9.29979711 15.49228487 T 1 -0.01672700 0.00865500 -0.04088500 -0.01672700 0.00865500 -0.04088500 +Ti 1.49116705 4.23861094 15.51170038 T 1 -0.00802300 0.00868900 -0.03055600 -0.00802300 0.00868900 -0.03055600 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.00856934 6.72485802 15.62113218 T 1 0.15441700 -0.08858100 0.24540200 0.15441700 -0.08858100 0.24540200 +Sb 11.73631959 1.65618319 15.91267325 T 1 0.02726900 -0.01054800 -0.00565300 0.02726900 -0.01054800 -0.00565300 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.10498079 4.99406139 16.64240068 T 2 0.53361800 -0.22945500 -0.33030100 0.53361800 -0.22945500 -0.33030100 +H 4.54207696 5.86363951 16.82226544 T 2 -1.84149100 0.99017700 -0.64453400 -1.84149100 0.99017700 -0.64453400 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.11541164 energy=-435.11541164 pbc="T T T" +Ti 5.81116135 6.72626484 15.61366138 T 1 0.01739200 -0.06377600 0.12009900 0.01739200 -0.06377600 0.12009900 +Ti 8.80439172 1.66445896 15.50335731 T 1 0.03662700 -0.03624600 -0.00481100 0.03662700 -0.03624600 -0.00481100 +Ti 7.35879975 9.31120554 15.48696155 T 1 0.00279900 -0.03721100 0.02189100 0.00279900 -0.03721100 0.02189100 +Ti 10.28168455 4.27303972 15.51180776 T 1 0.08025800 -0.01845400 -0.02186900 0.08025800 -0.01845400 -0.02186900 +Ti 10.27369746 9.32867064 15.49027820 T 1 0.01258200 -0.00569400 0.00889700 0.01258200 -0.00569400 0.00889700 +Ti 7.42975677 4.22335902 15.51047162 T 1 0.10269000 -0.05375800 -0.06661500 0.10269000 -0.05375800 -0.06661500 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.92306617 6.82481983 15.52709576 T 1 0.01497100 0.01126200 0.00365400 0.01497100 0.01126200 0.00365400 +Sb 5.86410274 1.58026920 15.84538320 T 1 -0.00023100 -0.02090600 -0.02697200 -0.00023100 -0.02090600 -0.02697200 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.75181726 6.83052191 15.53234780 T 1 0.00694300 0.00066900 0.00887000 0.00694300 0.00066900 0.00887000 +Ti 2.92806292 1.69153827 15.50876388 T 1 0.02332400 0.01405800 0.01333600 0.02332400 0.01405800 0.01333600 +Ti 1.47461373 9.33365219 15.48254544 T 1 0.01565400 0.00191900 0.00117500 0.01565400 0.00191900 0.00117500 +Ti 4.44333904 4.31713753 15.66441224 T 1 0.07669400 0.03835800 0.14330500 0.07669400 0.03835800 0.14330500 +Ti 4.36250664 9.30073051 15.48708261 T 1 -0.02038800 0.01338100 -0.01424400 -0.02038800 0.01338100 -0.01424400 +Ti 1.49585881 4.23576807 15.50990212 T 1 0.00518600 -0.00976500 -0.01586400 0.00518600 -0.00976500 -0.01586400 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.98912533 6.73767295 15.60426323 T 1 -0.10035100 0.04397100 -0.07379600 -0.10035100 0.04397100 -0.07379600 +Sb 11.74309270 1.65357408 15.91383657 T 1 0.03609100 -0.00584500 -0.00253900 0.03609100 -0.00584500 -0.00253900 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.12029729 4.99270928 16.61276994 T 2 0.07155500 0.00805900 -0.13872500 0.07155500 0.00805900 -0.13872500 +H 4.32901740 5.96704322 16.73106450 T 2 -0.79672400 0.42277000 -0.32257400 -0.79672400 0.42277000 -0.32257400 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.22431597 energy=-435.22431597 pbc="T T T" +Ti 5.78661050 6.75911806 15.60476197 T 1 0.00197400 0.01211800 -0.01069700 0.00197400 0.01211800 -0.01069700 +Ti 8.81020501 1.67211387 15.50179144 T 1 0.00483600 -0.00544800 -0.00918100 0.00483600 -0.00544800 -0.00918100 +Ti 7.35792371 9.29729305 15.48810060 T 1 0.00964100 -0.00454000 0.00236300 0.00964100 -0.00454000 0.00236300 +Ti 10.27759088 4.26836595 15.51317061 T 1 0.00482400 0.00061000 -0.00437600 0.00482400 0.00061000 -0.00437600 +Ti 10.27031046 9.34407336 15.48891974 T 1 -0.00153200 0.00102500 -0.00130400 -0.00153200 0.00102500 -0.00130400 +Ti 7.40686181 4.26395859 15.51857502 T 1 -0.02047000 0.00816800 0.00589700 -0.02047000 0.00816800 0.00589700 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.90652372 6.82294418 15.52355186 T 1 -0.00304400 -0.00361800 0.00186400 -0.00304400 -0.00361800 0.00186400 +Sb 5.87711547 1.58259048 15.84282409 T 1 0.01279100 -0.00808900 0.00027400 0.01279100 -0.00808900 0.00027400 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.71673158 6.83242974 15.53920285 T 1 -0.00055800 0.00292200 -0.00256900 -0.00055800 0.00292200 -0.00256900 +Ti 2.95446613 1.68543402 15.50591953 T 1 0.00533600 0.00477400 -0.00057300 0.00533600 0.00477400 -0.00057300 +Ti 1.45799589 9.34688297 15.47642913 T 1 -0.00436000 0.00723500 -0.00877000 -0.00436000 0.00723500 -0.00877000 +Ti 4.39845958 4.31983907 15.63727104 T 1 -0.01672400 0.01067000 -0.00146500 -0.01672400 0.01067000 -0.00146500 +Ti 4.35923889 9.34626417 15.48830195 T 1 0.00487000 0.00117400 0.00218200 0.00487000 0.00117400 0.00218200 +Ti 1.46938092 4.24934289 15.50081028 T 1 -0.00044500 0.01222200 -0.00777300 -0.00044500 0.01222200 -0.00777300 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.88364149 6.77121971 15.50135337 T 1 -0.03897000 0.02057400 -0.02971700 -0.03897000 0.02057400 -0.02971700 +Sb 11.75166092 1.65730847 15.91347213 T 1 0.00510000 -0.00130600 -0.00017400 0.00510000 -0.00130600 -0.00017400 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 5.99489110 4.99224212 16.56937760 T 2 -0.02060200 0.02348000 -0.00419900 -0.02060200 0.02348000 -0.00419900 +H 4.24835335 6.52604022 16.71601927 T 2 -0.01404600 0.07589200 -0.04519900 -0.01404600 0.07589200 -0.04519900 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.55115292 energy=-435.55115292 pbc="T T T" +Ti 5.85616933 6.73260040 15.57129104 T 1 0.08124300 -0.00636600 -0.04389100 0.08124300 -0.00636600 -0.04389100 +Ti 8.80657296 1.66784117 15.50074340 T 1 -0.00373100 -0.00479000 -0.00128500 -0.00373100 -0.00479000 -0.00128500 +Ti 7.37356749 9.27965386 15.48426422 T 1 0.01404800 -0.02233900 -0.00385100 0.01404800 -0.02233900 -0.00385100 +Ti 10.27147441 4.25815627 15.51453527 T 1 -0.00031000 -0.00439700 -0.00100800 -0.00031000 -0.00439700 -0.00100800 +Ti 10.28042123 9.33857014 15.49199105 T 1 0.01982200 0.00278000 0.00316300 0.01982200 0.00278000 0.00316300 +Ti 7.39847631 4.25795884 15.54458572 T 1 0.00275900 -0.01858900 0.02771500 0.00275900 -0.01858900 0.02771500 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.89527644 6.80634471 15.51705883 T 1 -0.00948200 -0.01534100 -0.01071300 -0.00948200 -0.01534100 -0.01071300 +Sb 5.86421270 1.53729131 15.83308419 T 1 -0.02160000 -0.05869100 -0.00876100 -0.02160000 -0.05869100 -0.00876100 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.72851344 6.81491387 15.53255001 T 1 0.00409000 -0.02318900 -0.00322500 0.00409000 -0.02318900 -0.00322500 +Ti 2.94373524 1.65195953 15.49458822 T 1 -0.00686900 -0.04171500 -0.01738800 -0.00686900 -0.04171500 -0.01738800 +Ti 1.48184420 9.34161907 15.47404034 T 1 0.02408800 -0.00249600 -0.00629900 0.02408800 -0.00249600 -0.00629900 +Ti 4.40769694 4.22992486 15.57384042 T 1 -0.00612700 -0.10538500 -0.07351200 -0.00612700 -0.10538500 -0.07351200 +Ti 4.38015571 9.18634268 15.58505473 T 1 0.01747800 -0.16632800 0.09667100 0.01747800 -0.16632800 0.09667100 +Ti 1.48802133 4.24626597 15.51015877 T 1 0.02181800 0.00347800 0.01012700 0.02181800 0.00347800 0.01012700 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.86169166 6.76135740 15.48861442 T 1 -0.02440400 -0.01133400 -0.02001700 -0.02440400 -0.01133400 -0.02001700 +Sb 11.75218419 1.65161811 15.91269912 T 1 0.01378700 -0.00198600 0.00100500 0.01378700 -0.00198600 0.00100500 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 5.91426282 5.00145502 16.55149651 T 2 -0.07576600 0.01156100 -0.02444500 -0.07576600 0.01156100 -0.02444500 +H 4.31188947 7.19130876 16.66583886 T 2 0.08690100 0.73931500 -0.07620700 0.08690100 0.73931500 -0.07620700 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.65973506 energy=-435.65973506 pbc="T T T" +Ti 5.93710940 6.75203701 15.56125687 T 1 0.00639100 0.00559600 -0.00380600 0.00639100 0.00559600 -0.00380600 +Ti 8.81532737 1.66239627 15.50472697 T 1 0.00183800 0.00196100 0.00093300 0.00183800 0.00196100 0.00093300 +Ti 7.41434679 9.28497446 15.48334630 T 1 -0.00114300 0.00479400 0.00141500 -0.00114300 0.00479400 0.00141500 +Ti 10.26490596 4.24131507 15.51532754 T 1 -0.00119600 -0.00658500 0.00388900 -0.00119600 -0.00658500 0.00388900 +Ti 10.30008663 9.31631293 15.49406178 T 1 0.00613100 -0.00557600 0.00175800 0.00613100 -0.00557600 0.00175800 +Ti 7.37714503 4.23056050 15.54296079 T 1 -0.02208800 0.00348400 0.00656500 -0.02208800 0.00348400 0.00656500 +Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.90199873 6.79696335 15.51682736 T 1 -0.00249200 -0.00216100 0.00131600 -0.00249200 -0.00216100 0.00131600 +Sb 5.87895811 1.53851310 15.84224952 T 1 -0.00025300 0.00487900 0.00214600 -0.00025300 0.00487900 0.00214600 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 11.75876110 6.76937523 15.51723567 T 1 0.01051300 -0.00535000 -0.00150400 0.01051300 -0.00535000 -0.00150400 +Ti 2.95918121 1.63989299 15.48332909 T 1 0.00175100 -0.00273200 -0.00274800 0.00175100 -0.00273200 -0.00274800 +Ti 1.52317456 9.30091596 15.49940162 T 1 0.00586400 -0.00266400 0.00218400 0.00586400 -0.00266400 0.00218400 +Ti 4.40791609 4.22043663 15.53906132 T 1 0.00107400 -0.00279500 -0.00454800 0.00107400 -0.00279500 -0.00454800 +Ti 4.40355984 9.23087102 15.54704445 T 1 -0.00052700 0.01163800 -0.00040100 -0.00052700 0.01163800 -0.00040100 +Ti 1.50744986 4.22686628 15.52337443 T 1 0.00782000 -0.00409700 0.00696200 0.00782000 -0.00409700 0.00696200 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.89980272 6.78564706 15.50020853 T 1 0.00266300 0.01111600 0.00913400 0.00266300 0.01111600 0.00913400 +Sb 11.76608230 1.62908374 15.90224065 T 1 0.01100000 -0.00912600 0.00198700 0.01100000 -0.00912600 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-0.00137700 0.00746600 -0.00162300 -0.00137700 0.00746600 -0.00162300 +H 3.65408906 8.00535417 16.76086538 T 2 -0.09622400 0.12750700 0.02299000 -0.09622400 0.12750700 0.02299000 +66 +Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-435.79262356 energy=-435.79262356 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-435.78855753 pbc="T T T" +Ti 5.78598281 6.83792356 15.62328788 T 1 0.01988100 0.02536400 -0.03027900 0.01988100 0.02536400 -0.03027900 0.00000000 +Ti 8.78613332 1.68747803 15.50900514 T 1 -0.00691700 -0.00497500 -0.00297100 -0.00691700 -0.00497500 -0.00297100 0.00000000 +Ti 7.34436858 9.32659153 15.50031123 T 1 0.00139200 -0.00558000 0.01608900 0.00139200 -0.00558000 0.01608900 0.00000000 +Ti 10.18494747 4.24648249 15.52412445 T 1 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0.00000000 -0.00141300 -0.16743100 0.45559600 0.00000000 +Ti 8.80944294 6.79916981 15.57383820 T 1 -0.00117400 -0.02048100 0.01246100 -0.00117400 -0.02048100 0.01246100 0.00000000 +Sb 5.83220747 1.63711262 15.87605911 T 1 -0.00185700 0.00405700 0.00925000 -0.00185700 0.00405700 0.00925000 0.00000000 +Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.07353200 -0.07104100 -0.39668200 0.00000000 +Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.05020400 -0.09178000 -0.83681800 0.00000000 +Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.03544500 -0.08967000 -0.29533400 0.00000000 +Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00450700 -0.14803500 -0.36574100 0.00000000 +Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.15968200 0.09881200 -0.34265100 0.00000000 +Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.18908700 0.03182800 -0.35300100 0.00000000 +Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.14808800 0.12704700 -0.35847900 0.00000000 +Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.17781900 0.04389900 -0.44816700 0.00000000 +Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00708500 0.08928400 0.81846900 0.00000000 +Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00937500 -0.10067000 0.66466500 0.00000000 +Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.09311000 -0.04731700 0.88664700 0.00000000 +Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12133900 0.07748400 0.56508100 0.00000000 +Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.10986100 -0.05075400 0.89382600 0.00000000 +Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.13095600 0.07978200 0.58197700 0.00000000 +Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.01227700 -0.00734300 -0.80312700 0.00000000 +Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.03194400 0.00806900 -0.23337900 0.00000000 +Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00291700 -0.10695500 -1.08082000 0.00000000 +Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00305500 0.05102400 -1.10672800 0.00000000 +Ti 11.70036936 6.81571402 15.52058874 T 1 0.00121300 0.01522700 0.00339400 0.00121300 0.01522700 0.00339400 0.00000000 +Ti 2.89063228 1.70240802 15.50426117 T 1 0.00752100 -0.00329800 0.00130900 0.00752100 -0.00329800 0.00130900 0.00000000 +Ti 1.46488372 9.29673073 15.51452885 T 1 -0.01528900 0.00618000 -0.01452200 -0.01528900 0.00618000 -0.01452200 0.00000000 +Ti 4.30900892 4.27357379 15.63345981 T 1 -0.01311600 -0.01664300 -0.01230100 -0.01311600 -0.01664300 -0.01230100 0.00000000 +Ti 4.30837007 9.30604586 15.48207787 T 1 -0.01103200 0.00872700 -0.00204900 -0.01103200 0.00872700 -0.00204900 0.00000000 +Ti 1.45415420 4.23533947 15.45494635 T 1 -0.00005300 0.01365300 0.01274100 -0.00005300 0.01365300 0.01274100 0.00000000 +Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.03714600 -0.08018100 0.16828000 0.00000000 +Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.03510700 0.07492200 0.49616100 0.00000000 +Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.07597500 0.14916100 0.31462300 0.00000000 +Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.12126600 -0.13692300 0.33357200 0.00000000 +Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.06049000 -0.03001600 0.05356600 0.00000000 +Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.09228800 -0.11341500 0.44927200 0.00000000 +Ti 2.91523499 6.86894308 15.84880949 T 1 -0.00825000 -0.00926000 0.03114900 -0.00825000 -0.00926000 0.03114900 0.00000000 +Sb 11.72606377 1.64616002 15.90803525 T 1 -0.01456500 -0.00490700 0.00967600 -0.01456500 -0.00490700 0.00967600 0.00000000 +Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00846000 0.09062300 -0.60350800 0.00000000 +Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.16723300 0.12640300 -0.55858400 0.00000000 +Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.02750600 -0.09132700 -0.37652800 0.00000000 +Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.02784400 -0.17034100 -0.37127600 0.00000000 +Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.17480000 0.13648800 -0.32964500 0.00000000 +Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.21282700 0.09364200 -0.30209400 0.00000000 +Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.15584100 0.13404100 -0.36054900 0.00000000 +Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.20942600 0.07383700 -0.43713400 0.00000000 +Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00749900 0.08759300 0.80510900 0.00000000 +Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00707200 -0.09589800 0.67291300 0.00000000 +Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.12154200 -0.03104400 0.88388600 0.00000000 +Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.14216900 0.09006200 0.58103700 0.00000000 +Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12084400 -0.04586300 0.91172800 0.00000000 +Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.14225400 0.08811100 0.57603100 0.00000000 +Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.01750400 -0.04609000 -0.56745600 0.00000000 +Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00318300 -0.00282200 -0.23750600 0.00000000 +Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00599500 -0.11345000 -1.07232300 0.00000000 +Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01809300 0.03722000 -1.11004900 0.00000000 +O 4.41753126 5.90379978 16.70490481 T 2 -0.02738000 0.02959900 0.01170300 -0.02738000 0.02959900 0.01170300 0.00000000 +H 2.87999596 8.67875614 16.69723061 T 2 0.00764800 0.01977300 -0.00706200 0.00764800 0.01977300 -0.00706200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz new file mode 100644 index 000000000..1dd3183cf --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz @@ -0,0 +1,610 @@ +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-327.60623148 energy=-327.60623148 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-327.67185504 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.01455400 0.00071900 -0.22462400 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01220700 0.00860000 0.22913800 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01053200 0.00310700 0.24733600 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.02133100 -0.10330300 -0.14973600 0.00000000 +Co 2.21526437 5.52144739 13.14973800 T 1 -0.01094300 -0.00071200 0.00734500 -0.01094300 -0.00071200 0.00734500 0.00000000 +Pt 3.52301672 7.36738238 11.98719410 T 1 -0.00379300 0.00083600 -0.00617100 -0.00379300 0.00083600 -0.00617100 0.00000000 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.01093500 0.02424900 -0.08276800 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00268000 0.00345300 0.11904300 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.03867100 -0.01067200 -0.15755300 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000400 -0.00103600 0.13737400 0.00000000 +Co 2.16647193 9.20994447 13.03354037 T 1 -0.00406600 -0.00022100 -0.00443000 -0.00406600 -0.00022100 -0.00443000 0.00000000 +Pt 3.52033827 11.07431105 12.04165191 T 1 -0.00381200 -0.00347700 -0.00593800 -0.00381200 -0.00347700 -0.00593800 0.00000000 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00978000 -0.02021800 -0.08371800 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 +Co 4.89004058 5.51948902 13.16713300 T 1 0.01810600 0.00277500 -0.02281400 0.01810600 0.00277500 -0.02281400 0.00000000 +Pt 6.20313748 7.38873697 12.00169558 T 1 -0.00748400 0.00026000 -0.00468000 -0.00748400 0.00026000 -0.00468000 0.00000000 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00042800 0.04256200 -0.05916400 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00108000 -0.00143200 0.12256200 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.00440200 0.03104200 -0.17190800 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.00721000 -0.00358100 0.17882200 0.00000000 +Co 4.85463018 9.22037112 13.03493219 T 1 -0.00749600 -0.00477600 0.01341800 -0.00749600 -0.00477600 0.01341800 0.00000000 +Pt 6.20874006 11.07300808 12.04786335 T 1 -0.00266400 -0.00258900 -0.00408500 -0.00266400 -0.00258900 -0.00408500 0.00000000 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00053600 -0.03999100 -0.06171700 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.02564200 -0.01864800 0.21172700 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.00385800 -0.02975600 -0.17672500 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.02540200 0.07249900 -0.07425400 0.00000000 +Co 4.85605813 1.81574855 13.03469031 T 1 -0.00530900 0.00113900 -0.01977800 -0.00530900 0.00113900 -0.01977800 0.00000000 +Pt 6.20226051 3.64821815 12.00049021 T 1 -0.00325500 0.00124100 -0.00091200 -0.00325500 0.00124100 -0.00091200 0.00000000 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00123500 0.00303500 -0.08787100 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01469100 0.00924500 0.18155100 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.04034000 0.00305600 -0.07012900 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.01626500 -0.05732700 0.09273500 0.00000000 +Co 7.45158303 5.51807955 13.08139478 T 1 0.00092700 0.00309500 0.02055400 0.00092700 0.00309500 0.02055400 0.00000000 +Pt 0.83818314 7.32817048 12.04092034 T 1 -0.01009300 0.00452400 -0.00428100 -0.01009300 0.00452400 -0.00428100 0.00000000 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00111400 0.01897800 -0.10326000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00497300 0.00059800 0.13827900 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.08942400 0.03827100 -0.16125700 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00844700 -0.00214700 0.11600000 0.00000000 +Co 7.57345513 9.21421563 13.04260681 T 1 -0.01036500 -0.00111500 0.00149900 -0.01036500 -0.00111500 0.00149900 0.00000000 +Pt 0.84235951 11.07396888 12.03669113 T 1 -0.00812300 -0.00283600 -0.00867100 -0.00812300 -0.00283600 -0.00867100 0.00000000 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00055400 -0.01339700 -0.10552700 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01436200 -0.00913200 0.17687800 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.09297800 -0.03670600 -0.16487900 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.01876200 0.05348600 0.10183000 0.00000000 +Co 7.57112968 1.82215785 13.04137559 T 1 -0.00263500 -0.00009400 -0.00070700 -0.00263500 -0.00009400 -0.00070700 0.00000000 +Pt 0.83840640 3.70934320 12.04247690 T 1 -0.00735200 -0.00401100 -0.00662400 -0.00735200 -0.00401100 -0.00662400 0.00000000 +C 5.39281439 5.50680664 15.14396912 T 2 0.03091500 0.01589300 -0.01471500 0.03091500 0.01589300 -0.01471500 0.00000000 +C 4.02540990 5.55250777 14.74731097 T 2 0.02215500 -0.00842600 0.02420600 0.02215500 -0.00842600 0.02420600 0.00000000 +H 5.77228763 4.56677306 15.56821591 T 2 0.01187700 0.00597000 -0.01313600 0.01187700 0.00597000 -0.01313600 0.00000000 +H 5.85064608 6.42319408 15.54165847 T 2 -0.01871300 -0.00684300 0.01114000 -0.01871300 -0.00684300 0.01114000 0.00000000 +O 2.82318181 5.56998969 15.09328910 T 2 -0.03738400 -0.01955500 -0.00069700 -0.03738400 -0.01955500 -0.00069700 0.00000000 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.17755625 energy=-328.17755625 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.37124328 5.51822307 13.20156677 T 1 -0.01577200 -0.00077700 0.01348100 -0.01577200 -0.00077700 0.01348100 +Pt 3.52277115 7.37293165 11.97958655 T 1 0.00154700 -0.00167500 0.01407500 0.00154700 -0.00167500 0.01407500 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.13815416 9.19762754 13.02798419 T 1 -0.00349900 -0.00571400 -0.00541700 -0.00349900 -0.00571400 -0.00541700 +Pt 3.51838455 11.07454233 12.05218217 T 1 -0.00311100 0.00203900 -0.00422100 -0.00311100 0.00203900 -0.00422100 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.13788141 1.83858808 13.02852791 T 1 0.00001600 0.01017800 0.00039800 0.00001600 0.01017800 0.00039800 +Pt 3.52264588 3.66370116 11.97968811 T 1 0.00575900 -0.00579400 0.02295900 0.00575900 -0.00579400 0.02295900 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.85321974 5.51733451 13.32980906 T 1 0.00596000 0.00919500 -0.00569700 0.00596000 0.00919500 -0.00569700 +Pt 6.19928842 7.36676288 11.97509490 T 1 0.01239200 0.00397900 0.00318400 0.01239200 0.00397900 0.00318400 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86415498 9.21415714 13.03397583 T 1 -0.00140600 -0.00917100 -0.00387000 -0.00140600 -0.00917100 -0.00387000 +Pt 6.20882204 11.07448710 12.05442780 T 1 -0.00408300 0.00078900 -0.00221100 -0.00408300 0.00078900 -0.00221100 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86448302 1.82275943 13.03468493 T 1 -0.00661200 0.00690100 0.00570800 -0.00661200 0.00690100 0.00570800 +Pt 6.20007441 3.66778298 11.97345377 T 1 0.00634400 -0.00410800 0.01316700 0.00634400 -0.00410800 0.01316700 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.33016477 5.51663003 13.21856417 T 1 0.01035100 -0.00085000 -0.00043300 0.01035100 -0.00085000 -0.00043300 +Pt 0.83439378 7.24745273 12.08458346 T 1 -0.00454700 -0.00217000 -0.00054300 -0.00454700 -0.00217000 -0.00054300 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.58665747 9.19890495 13.02557456 T 1 -0.00919600 -0.01223500 0.00020400 -0.00919600 -0.01223500 0.00020400 +Pt 0.84042799 11.07435442 12.03448578 T 1 -0.00558700 0.00156700 0.00499700 -0.00558700 0.00156700 0.00499700 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.58661230 1.83787248 13.02834893 T 1 -0.00804200 0.00601700 -0.02372400 -0.00804200 0.00601700 -0.02372400 +Pt 0.83493874 3.78842237 12.08347541 T 1 -0.00434500 -0.00472000 0.00579300 -0.00434500 -0.00472000 0.00579300 +C 6.20963676 5.50790372 14.71529373 T 2 0.00928600 0.00427400 0.01664400 0.00928600 0.00427400 0.01664400 +C 3.54775276 5.53516534 14.68186614 T 2 -0.03054700 -0.01019800 0.02182600 -0.03054700 -0.01019800 0.02182600 +H 6.22841667 4.58681892 15.32532882 T 2 0.01869000 -0.00237400 0.01142300 0.01869000 -0.00237400 0.01142300 +H 6.24534475 6.42386858 15.33244571 T 2 0.00906200 0.00401500 0.01524600 0.00906200 0.00401500 0.01524600 +O 3.35822380 5.54882279 15.86026581 T 2 0.00357700 0.00438300 0.00702200 0.00357700 0.00438300 0.00702200 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.04465258 energy=-328.04465258 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.45616268 5.51753827 13.23466917 T 1 0.05462400 0.00323200 0.02635100 0.05462400 0.00323200 0.02635100 +Pt 3.55760326 7.35796876 11.98961472 T 1 0.00562700 -0.00489900 0.00023500 0.00562700 -0.00489900 0.00023500 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16814801 9.19779256 13.02926806 T 1 -0.00274400 -0.00244000 0.01476000 -0.00274400 -0.00244000 0.01476000 +Pt 3.53056568 11.07651937 12.05161804 T 1 0.00377900 -0.00841400 -0.00168700 0.00377900 -0.00841400 -0.00168700 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16519539 1.84060644 13.02963022 T 1 -0.00118600 -0.00224100 0.00445600 -0.00118600 -0.00224100 0.00445600 +Pt 3.55828582 3.67790147 11.98930411 T 1 0.00085300 0.00625600 0.00436500 0.00085300 0.00625600 0.00436500 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.01680222 5.51812045 13.41600146 T 1 0.04221500 -0.00460400 0.04140900 0.04221500 -0.00460400 0.04140900 +Pt 6.22790962 7.36079385 11.97707703 T 1 0.00243400 0.00235000 0.00827200 0.00243400 0.00235000 0.00827200 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88094119 9.21046102 13.03405843 T 1 0.00230000 -0.00816300 0.00820900 0.00230000 -0.00816300 0.00820900 +Pt 6.21854190 11.07454896 12.05228607 T 1 0.00318000 -0.01045000 0.00026000 0.00318000 -0.01045000 0.00026000 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88550070 1.82790302 13.03460656 T 1 -0.00421800 0.00119400 -0.01474000 -0.00421800 0.00119400 -0.01474000 +Pt 6.22889248 3.67614424 11.97651464 T 1 0.00225900 0.00416800 0.00088400 0.00225900 0.00416800 0.00088400 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.46896666 5.51880836 13.17710882 T 1 -0.02972400 -0.00194400 -0.00302400 -0.02972400 -0.00194400 -0.00302400 +Pt 0.87690421 7.26470785 12.06842263 T 1 -0.00116300 -0.02223100 0.01813400 -0.00116300 -0.02223100 0.01813400 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.59146015 9.19984306 13.02344006 T 1 0.02097700 -0.01624800 0.01722100 0.02097700 -0.01624800 0.01722100 +Pt 0.85307739 11.07456672 12.04114708 T 1 0.00172000 -0.00560000 -0.00929500 0.00172000 -0.00560000 -0.00929500 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.59211412 1.83826549 13.02409066 T 1 0.01921400 0.00147600 -0.00825600 0.01921400 0.00147600 -0.00825600 +Pt 0.87692546 3.77316531 12.07036590 T 1 -0.00030200 0.02457800 0.01208900 -0.00030200 0.02457800 0.01208900 +C 6.52416472 5.49098250 14.76276011 T 2 -0.29317400 0.00892700 -0.06296800 -0.29317400 0.00892700 -0.06296800 +C 3.66563229 5.52394602 14.71779576 T 2 0.02993800 0.00196200 0.03997000 0.02993800 0.00196200 0.03997000 +H 6.64415202 4.56475596 15.35774246 T 2 -0.19625300 0.01151200 -0.06275900 -0.19625300 0.01151200 -0.06275900 +H 6.68901182 6.39743005 15.37912116 T 2 -0.22450200 -0.00627300 -0.06681400 -0.22450200 -0.00627300 -0.06681400 +O 3.44243934 5.52954627 15.88988842 T 2 -0.00576700 0.00138400 0.01267500 -0.00576700 0.00138400 0.01267500 +59 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0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16709485 9.20045625 13.03129487 T 1 -0.00137400 -0.00841600 -0.00097100 -0.00137400 -0.00841600 -0.00097100 +Pt 3.52707546 11.07570773 12.05302532 T 1 0.00294200 0.00004500 -0.00344400 0.00294200 0.00004500 -0.00344400 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16277377 1.83715702 13.02992493 T 1 0.00468100 0.00560800 0.01217000 0.00468100 0.00560800 0.01217000 +Pt 3.54937835 3.68088274 11.99373601 T 1 0.01787800 0.01096000 0.00469000 0.01787800 0.01096000 0.00469000 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.93945686 5.51715859 13.35890615 T 1 0.12658700 -0.00714600 0.10832800 0.12658700 -0.00714600 0.10832800 +Pt 6.22179075 7.34867449 11.98876488 T 1 0.00235500 0.01728600 -0.01865500 0.00235500 0.01728600 -0.01865500 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88100189 9.20857659 13.03373920 T 1 -0.00049200 -0.00670600 0.01604100 -0.00049200 -0.00670600 0.01604100 +Pt 6.21285954 11.07402288 12.04849439 T 1 0.00108400 -0.00277500 0.00132800 0.00108400 -0.00277500 0.00132800 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88380684 1.82907708 13.03416314 T 1 -0.00480300 0.00051300 0.01223800 -0.00480300 0.00051300 0.01223800 +Pt 6.22212671 3.68722046 11.98719913 T 1 0.00017800 -0.01538200 -0.01703000 0.00017800 -0.01538200 -0.01703000 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.49010901 5.51782175 13.17805097 T 1 -0.03235700 0.00287300 -0.01907300 -0.03235700 0.00287300 -0.01907300 +Pt 0.86407400 7.28493424 12.04745382 T 1 0.02297900 -0.01709100 0.01724900 0.02297900 -0.01709100 0.01724900 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57629441 9.20314401 13.02445891 T 1 0.01488700 -0.00652600 0.01847600 0.01488700 -0.00652600 0.01847600 +Pt 0.84843136 11.07344349 12.04081241 T 1 0.00500900 -0.00076100 -0.00294000 0.00500900 -0.00076100 -0.00294000 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57689060 1.83332455 13.02423272 T 1 0.01761800 0.00155600 -0.00060500 0.01761800 0.00155600 -0.00060500 +Pt 0.86371610 3.75350820 12.04725732 T 1 0.02321900 0.01187200 0.02180200 0.02321900 0.01187200 0.02180200 +C 6.89605623 5.47993080 14.85687214 T 2 -0.32906200 0.01305700 -0.06687300 -0.32906200 0.01305700 -0.06687300 +C 3.62570327 5.52439719 14.68777296 T 2 0.05916400 0.00797400 0.04095600 0.05916400 0.00797400 0.04095600 +H 6.91717367 4.54396250 15.44350370 T 2 -0.21372300 0.01157200 -0.06904900 -0.21372300 0.01157200 -0.06904900 +H 6.97639193 6.39113422 15.47859538 T 2 -0.23480900 -0.00558900 -0.07538700 -0.23480900 -0.00558900 -0.07538700 +O 3.46289053 5.53316997 15.87058616 T 2 -0.01788100 -0.00282600 0.01075500 -0.01788100 -0.00282600 0.01075500 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.53223349 energy=-327.53223349 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.31349250 5.51813159 13.22235884 T 1 0.00378100 -0.00034300 -0.00472000 0.00378100 -0.00034300 -0.00472000 +Pt 3.52901537 7.36577974 11.98697762 T 1 0.00257800 -0.00023600 0.00160300 0.00257800 -0.00023600 0.00160300 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16184790 9.20467252 13.03198109 T 1 -0.00142000 -0.00555800 0.00632400 -0.00142000 -0.00555800 0.00632400 +Pt 3.52330629 11.07626878 12.05442432 T 1 -0.00147900 -0.00217100 -0.00198300 -0.00147900 -0.00217100 -0.00198300 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.15765239 1.83290810 13.03266306 T 1 0.00096600 0.00101500 0.00512400 0.00096600 0.00101500 0.00512400 +Pt 3.52838247 3.66930013 11.98698322 T 1 0.00557200 -0.00381900 0.00371500 0.00557200 -0.00381900 0.00371500 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.79806162 5.51698999 13.25645174 T 1 0.01207600 -0.00124500 0.01710000 0.01207600 -0.00124500 0.01710000 +Pt 6.20946238 7.32821218 12.00882497 T 1 -0.00309600 -0.00289200 -0.00443400 -0.00309600 -0.00289200 -0.00443400 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88154723 9.20812340 13.03243567 T 1 -0.00373000 -0.00541000 0.01891700 -0.00373000 -0.00541000 0.01891700 +Pt 6.20720441 11.07400516 12.04399396 T 1 -0.00328100 -0.00035600 0.00047000 -0.00328100 -0.00035600 0.00047000 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88402961 1.82949240 13.03424367 T 1 -0.00449600 -0.00198900 0.01115700 -0.00449600 -0.00198900 0.01115700 +Pt 6.20903922 3.70685701 12.00730168 T 1 -0.00757900 0.00699600 -0.00312100 -0.00757900 0.00699600 -0.00312100 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.50923584 5.51635824 13.21323023 T 1 -0.01227700 -0.00019200 -0.00764700 -0.01227700 -0.00019200 -0.00764700 +Pt 0.84449035 7.30240928 12.03260863 T 1 0.00555500 -0.00188600 0.00590000 0.00555500 -0.00188600 0.00590000 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.55593376 9.20507729 13.02494613 T 1 0.00514000 -0.00459100 0.01085300 0.00514000 -0.00459100 0.01085300 +Pt 0.84255447 11.07344529 12.04150380 T 1 -0.00027300 -0.00190100 -0.00306900 -0.00027300 -0.00190100 -0.00306900 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.55696703 1.83132126 13.02373771 T 1 0.00600100 -0.00382900 0.00936100 0.00600100 -0.00382900 0.00936100 +Pt 0.84370906 3.73471572 12.03055681 T 1 0.00549300 0.00206500 0.00847000 0.00549300 0.00206500 0.00847000 +C 7.24205342 5.47751029 14.93976293 T 2 -0.04008100 0.00869800 -0.01737200 -0.04008100 0.00869800 -0.01737200 +C 3.54816274 5.52456924 14.65382855 T 2 0.01879200 0.00224000 0.00387100 0.01879200 0.00224000 0.00387100 +H 7.16804778 4.53856902 15.51544917 T 2 -0.05120700 0.00130600 -0.00768600 -0.05120700 0.00130600 -0.00768600 +H 7.22956034 6.39532228 15.55371954 T 2 -0.05771500 0.00716800 -0.00852700 -0.05771500 0.00716800 -0.00852700 +O 3.49745209 5.53191409 15.84791823 T 2 0.00450500 -0.00109600 -0.00808200 0.00450500 -0.00109600 -0.00808200 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.51062086 energy=-327.51062086 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.28654806 5.51719629 13.22879429 T 1 -0.00267300 0.00097800 0.00403800 -0.00267300 0.00097800 0.00403800 +Pt 3.52186542 7.36744222 11.98556312 T 1 0.00206900 -0.00135300 0.00375500 0.00206900 -0.00135300 0.00375500 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16086359 9.20546919 13.03287242 T 1 0.00020500 -0.00090800 -0.00559700 0.00020500 -0.00090800 -0.00559700 +Pt 3.52140469 11.07570468 12.05481724 T 1 -0.00034700 -0.00231300 0.00018200 -0.00034700 -0.00231300 0.00018200 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.15670426 1.83055669 13.03384121 T 1 0.00183000 0.00038200 -0.01083800 0.00183000 0.00038200 -0.01083800 +Pt 3.52172025 3.66655962 11.98573273 T 1 0.00224600 -0.00304200 0.00678100 0.00224600 -0.00304200 0.00678100 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.75996823 5.51745124 13.23637033 T 1 -0.00120900 -0.00262600 -0.00822900 -0.00120900 -0.00262600 -0.00822900 +Pt 6.20443044 7.31347668 12.02105904 T 1 0.00082500 0.00160100 0.00154800 0.00082500 0.00160100 0.00154800 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88247472 9.20587340 13.03210826 T 1 -0.00107300 -0.00120600 -0.00196200 -0.00107300 -0.00120600 -0.00196200 +Pt 6.20434118 11.07322460 12.04235197 T 1 -0.00240300 -0.00233000 -0.00023200 -0.00240300 -0.00233000 -0.00023200 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88550591 1.82996521 13.03281301 T 1 -0.00189400 0.00150800 -0.00357700 -0.00189400 0.00150800 -0.00357700 +Pt 6.20442213 3.72111424 12.01992595 T 1 -0.00175200 0.00478900 -0.00038700 -0.00175200 0.00478900 -0.00038700 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54036651 5.51675372 13.22432850 T 1 -0.00297500 -0.00113700 -0.01269200 -0.00297500 -0.00113700 -0.01269200 +Pt 0.83882432 7.31213925 12.02299932 T 1 0.00105500 -0.00292100 0.00596500 0.00105500 -0.00292100 0.00596500 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54498818 9.20419340 13.02504376 T 1 -0.00008400 -0.00413900 -0.00663300 -0.00008400 -0.00413900 -0.00663300 +Pt 0.83942417 11.07272233 12.04306869 T 1 0.00067400 0.00074200 -0.00298100 0.00067400 0.00074200 -0.00298100 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54563881 1.83083544 13.02389550 T 1 0.00012200 -0.00287300 -0.00640900 0.00012200 -0.00287300 -0.00640900 +Pt 0.83814160 3.72346093 12.02166621 T 1 0.00296000 0.00600600 0.00530900 0.00296000 0.00600600 0.00530900 +C 7.50693361 5.47879505 14.96547125 T 2 0.00163200 0.00991700 0.00132500 0.00163200 0.00991700 0.00132500 +C 3.51974936 5.52344283 14.65072072 T 2 0.00432100 -0.00053700 0.00679000 0.00432100 -0.00053700 0.00679000 +H 7.48576017 4.53747419 15.54227560 T 2 -0.00508200 -0.00138300 0.00538000 -0.00508200 -0.00138300 0.00538000 +H 7.51607910 6.39627400 15.58031850 T 2 -0.00781200 0.00585700 -0.00149500 -0.00781200 0.00585700 -0.00149500 +O 3.51182664 5.52898872 15.84596188 T 2 0.00311000 -0.00000100 -0.00246200 0.00311000 -0.00000100 -0.00246200 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.52470435 energy=-327.52470435 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.25045729 5.51651448 13.24905064 T 1 -0.00567000 0.00040700 0.00109700 -0.00567000 0.00040700 0.00109700 +Pt 3.51531804 7.36595788 11.98676339 T 1 -0.00192000 -0.00535500 0.00179600 -0.00192000 -0.00535500 0.00179600 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16232084 9.20700470 13.03308942 T 1 0.00161100 0.00027600 0.00400600 0.00161100 0.00027600 0.00400600 +Pt 3.52022226 11.07614666 12.05410924 T 1 -0.00341200 -0.00206500 0.00217000 -0.00341200 -0.00206500 0.00217000 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.15783301 1.82917004 13.03384137 T 1 0.00456200 -0.00137200 0.00112800 0.00456200 -0.00137200 0.00112800 +Pt 3.51520101 3.66826228 11.98663011 T 1 -0.00071000 -0.00382300 0.00428900 -0.00071000 -0.00382300 0.00428900 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.73162195 5.51740029 13.22631083 T 1 -0.00706800 0.00067700 0.00122300 -0.00706800 0.00067700 0.00122300 +Pt 6.19876475 7.30328158 12.03242771 T 1 0.00237200 -0.00769200 -0.00060800 0.00237200 -0.00769200 -0.00060800 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88126896 9.20415000 13.03255191 T 1 -0.00076600 0.00038600 -0.00505200 -0.00076600 0.00038600 -0.00505200 +Pt 6.20113886 11.07236771 12.04150342 T 1 -0.00198700 0.00173700 -0.00136800 -0.00198700 0.00173700 -0.00136800 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88626035 1.83205272 13.03235882 T 1 -0.00249600 0.00075300 -0.00108300 -0.00249600 0.00075300 -0.00108300 +Pt 6.19913821 3.73335535 12.03066958 T 1 0.00049200 0.00784200 0.00031600 0.00049200 0.00784200 0.00031600 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57479598 5.51720417 13.21711524 T 1 -0.00113500 -0.00118900 -0.01183800 -0.00113500 -0.00118900 -0.01183800 +Pt 0.83424704 7.32590766 12.01043180 T 1 -0.00211000 -0.00537900 0.00399500 -0.00211000 -0.00537900 0.00399500 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.53406592 9.20426071 13.02556673 T 1 -0.00113700 -0.00347600 0.00242800 -0.00113700 -0.00347600 0.00242800 +Pt 0.83655026 11.07266873 12.04480791 T 1 -0.00020300 0.00410500 -0.00173900 -0.00020300 0.00410500 -0.00173900 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.53273934 1.83087673 13.02327377 T 1 -0.00047400 -0.00450200 0.00092500 -0.00047400 -0.00450200 0.00092500 +Pt 0.83408077 3.70936163 12.00912811 T 1 -0.00145200 0.00535100 0.00244100 -0.00145200 0.00535100 0.00244100 +C 7.79087894 5.47981129 14.94866789 T 2 0.04304500 0.00490600 -0.01118000 0.04304500 0.00490600 -0.01118000 +C 3.49186568 5.52156386 14.65340557 T 2 0.00028100 0.00028100 -0.00360500 0.00028100 0.00028100 -0.00360500 +H -0.20200197 4.53836169 15.52291689 T 2 0.03625600 0.00196800 0.00073300 0.03625600 0.00196800 0.00073300 +H 7.81884609 6.39644241 15.56388746 T 2 0.03849600 0.00658800 -0.00715800 0.03849600 0.00658800 -0.00715800 +O 3.52730652 5.52573858 15.84798232 T 2 0.00523700 0.00111000 0.00207500 0.00523700 0.00111000 0.00207500 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.63652574 energy=-327.63652574 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.14479784 5.51514604 13.33381247 T 1 -0.09921100 -0.00252400 0.07133700 -0.09921100 -0.00252400 0.07133700 +Pt 3.50145135 7.35553965 11.99266841 T 1 -0.01591400 -0.01155200 0.00486300 -0.01591400 -0.01155200 0.00486300 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16732304 9.20713747 13.03337240 T 1 0.00455000 0.00322900 0.00207800 0.00455000 0.00322900 0.00207800 +Pt 3.51983843 11.07573865 12.05295739 T 1 -0.00135000 -0.00458300 0.00279500 -0.00135000 -0.00458300 0.00279500 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16372942 1.82907571 13.03277023 T 1 -0.00084900 -0.00890300 0.00347800 -0.00084900 -0.00890300 0.00347800 +Pt 3.50184082 3.67827996 11.99297829 T 1 -0.01936900 0.01630400 0.00362900 -0.01936900 0.01630400 0.00362900 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.67540218 5.51772133 13.23008067 T 1 -0.06692700 0.00000300 0.00012500 -0.06692700 0.00000300 0.00012500 +Pt 6.18737002 7.28563323 12.04571188 T 1 -0.01809100 -0.01342800 0.01725400 -0.01809100 -0.01342800 0.01725400 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88158724 9.19994827 13.03046908 T 1 -0.00572000 -0.00484800 0.00165800 -0.00572000 -0.00484800 0.00165800 +Pt 6.19886071 11.07272521 12.03968851 T 1 -0.00626700 -0.00178600 0.00751500 -0.00626700 -0.00178600 0.00751500 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88668208 1.83629906 13.03086533 T 1 -0.00384700 -0.00062700 -0.01344700 -0.00384700 -0.00062700 -0.01344700 +Pt 6.18736492 3.75160749 12.04593847 T 1 -0.01678400 0.01283900 0.01475800 -0.01678400 0.01283900 0.01475800 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.60945149 5.51796722 13.18717740 T 1 0.00942800 0.00474800 -0.03046500 0.00942800 0.00474800 -0.03046500 +Pt 0.82787568 7.34591263 11.99183970 T 1 -0.01342700 0.00743700 -0.01061700 -0.01342700 0.00743700 -0.01061700 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.51878521 9.20286710 13.02627425 T 1 -0.01981100 -0.00330400 -0.01894300 -0.01981100 -0.00330400 -0.01894300 +Pt 0.83427829 11.07289705 12.04937683 T 1 -0.00529300 0.00162100 -0.00150500 -0.00529300 0.00162100 -0.00150500 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.51733752 1.83247412 13.02393647 T 1 -0.01464000 -0.00205700 0.00514400 -0.01464000 -0.00205700 0.00514400 +Pt 0.82739543 3.68887244 11.99031495 T 1 -0.01327600 -0.00246200 -0.01396700 -0.01327600 -0.00246200 -0.01396700 +C 0.09662343 5.48598847 14.87604986 T 2 0.26574600 0.00929300 -0.05255300 0.26574600 0.00929300 -0.05255300 +C 3.43452833 5.52212038 14.68239242 T 2 -0.04320600 -0.00088200 0.02458000 -0.04320600 -0.00088200 0.02458000 +H 0.08909206 4.54829908 15.45966416 T 2 0.17914800 0.01298100 -0.04541400 0.17914800 0.01298100 -0.04541400 +H 8.12877827 6.40075999 15.49536104 T 2 0.17574800 -0.00527900 -0.05337200 0.17574800 -0.00527900 -0.05337200 +O 3.57114650 5.52749725 15.86867962 T 2 0.02247800 0.00225200 0.02098800 0.02247800 0.00225200 0.02098800 +59 +Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.00801328 energy=-328.00801328 pbc="T T T" +Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.02792813 5.51350301 13.42285842 T 1 -0.12533100 -0.00894000 0.10036700 -0.12533100 -0.00894000 0.10036700 +Pt 3.49015200 7.35392584 11.99026891 T 1 -0.01660400 -0.00184600 0.00177900 -0.01660400 -0.00184600 0.00177900 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16516505 9.20625167 13.03406388 T 1 0.00585600 0.00593000 -0.01111900 0.00585600 0.00593000 -0.01111900 +Pt 3.51611745 11.07381608 12.05177845 T 1 -0.00270200 0.00560200 -0.00038700 -0.00270200 0.00560200 -0.00038700 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.16260878 1.82644364 13.03408455 T 1 0.00357700 0.00206200 0.00240400 0.00357700 0.00206200 0.00240400 +Pt 3.48973965 3.67950513 11.99334541 T 1 -0.01436400 -0.00031300 -0.00602900 -0.01436400 -0.00031300 -0.00602900 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.59505462 5.51805713 13.24226382 T 1 -0.09134700 -0.00182200 0.01186200 -0.09134700 -0.00182200 0.01186200 +Pt 6.17087826 7.26258468 12.06606275 T 1 -0.00759300 -0.01127900 0.02616800 -0.00759300 -0.01127900 0.02616800 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 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6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.62518867 5.51843369 13.17782488 T 1 -0.00994400 0.00831100 -0.01373800 -0.00994400 0.00831100 -0.01373800 +Pt 0.82029250 7.35717922 11.97929798 T 1 -0.01956700 0.00009600 -0.00832700 -0.01956700 0.00009600 -0.00832700 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.50201441 9.19697867 13.02426209 T 1 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2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.01931900 -0.03714300 0.00228900 0.00000000 +Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.04167200 -0.08745800 -0.12639900 0.00000000 +Co 2.22830236 5.52321849 13.25681974 T 1 -0.02287200 -0.01153900 0.01928300 -0.02287200 -0.01153900 0.01928300 0.00000000 +Pt 3.52439710 7.38928579 11.97802046 T 1 0.00693200 0.00371700 -0.00796500 0.00693200 0.00371700 -0.00796500 0.00000000 +Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00993500 0.05575300 -0.06346000 0.00000000 +Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00203500 0.00436000 0.11738800 0.00000000 +Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01231600 -0.00564700 -0.15002600 0.00000000 +Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.02924000 0.00287500 0.08075800 0.00000000 +Co 2.12713443 9.21171149 13.04309985 T 1 0.01516100 -0.00530400 0.00692300 0.01516100 -0.00530400 0.00692300 0.00000000 +Pt 3.52951185 11.01825994 12.03164006 T 1 0.00434900 0.01450600 0.00618800 0.00434900 0.01450600 0.00618800 0.00000000 +Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00060100 -0.01751700 -0.06330300 0.00000000 +Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00014300 -0.01210900 0.21927000 0.00000000 +Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.03192300 0.06784300 -0.07092800 0.00000000 +Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.04028300 0.08827000 -0.16257500 0.00000000 +Co 2.30680558 1.77083865 13.03847839 T 1 -0.00727900 -0.00521500 0.00207100 -0.00727900 -0.00521500 0.00207100 0.00000000 +Pt 3.53279166 3.66961463 11.97044113 T 1 -0.01615600 -0.00449100 0.00204900 -0.01615600 -0.00449100 0.00204900 0.00000000 +Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00504700 0.00895100 -0.12566300 0.00000000 +Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01254300 0.00422900 0.18530700 0.00000000 +Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.06273200 0.01691500 -0.12592000 0.00000000 +Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.04488200 -0.06547000 0.16798200 0.00000000 +Co 4.71702793 5.53369381 13.20523228 T 1 -0.00517000 -0.00445300 -0.00631200 -0.00517000 -0.00445300 -0.00631200 0.00000000 +Pt 6.20017318 7.29402162 12.04440085 T 1 0.03239800 0.00556000 0.00776600 0.03239800 0.00556000 0.00776600 0.00000000 +Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.01620800 -0.02142600 -0.05721000 0.00000000 +Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00007900 -0.00364100 0.14167400 0.00000000 +Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.11590500 0.08601600 -0.29823100 0.00000000 +Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00950600 -0.00491000 0.05608800 0.00000000 +Co 4.91750460 9.18608399 13.04027400 T 1 -0.00558200 0.00016300 0.00849900 -0.00558200 0.00016300 0.00849900 0.00000000 +Pt 6.20241211 11.04565655 12.01958211 T 1 -0.00496400 0.00995700 0.00886600 -0.00496400 0.00995700 0.00886600 0.00000000 +Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00575900 -0.01640300 -0.10435000 0.00000000 +Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.02761900 -0.01531000 0.18574600 0.00000000 +Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.02674200 -0.01991900 -0.17193900 0.00000000 +Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.03694800 0.06859200 0.12635900 0.00000000 +Co 4.87104698 1.80488027 13.02051565 T 1 0.00785100 -0.00775200 -0.00079300 0.00785100 -0.00775200 -0.00079300 0.00000000 +Pt 6.18472391 3.73544504 12.03728416 T 1 0.01036800 -0.00548200 -0.01463700 0.01036800 -0.00548200 -0.01463700 0.00000000 +Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00598800 -0.04701100 -0.20063000 0.00000000 +Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01455500 0.00781300 0.24751100 0.00000000 +Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01637000 -0.01909400 0.05091400 0.00000000 +Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00840000 -0.09033800 -0.15452900 0.00000000 +Co 7.63101494 5.52672109 13.13957622 T 1 -0.00206300 -0.03304800 0.01731100 -0.00206300 -0.03304800 0.01731100 0.00000000 +Pt 0.84673171 7.37011453 11.97513774 T 1 -0.02134000 0.00725700 0.00574200 -0.02134000 0.00725700 0.00574200 0.00000000 +Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00411300 0.01793000 -0.11667400 0.00000000 +Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00011000 -0.00022400 0.11529700 0.00000000 +Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.05759900 -0.01983800 -0.15800900 0.00000000 +Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.00465500 0.01114800 0.18872300 0.00000000 +Co 7.54305645 9.20261375 13.03546050 T 1 0.01776700 -0.01379900 0.00013200 0.01776700 -0.01379900 0.00013200 0.00000000 +Pt 0.83464236 11.10852040 12.05838002 T 1 0.02401200 0.00082200 -0.00179900 0.02401200 0.00082200 -0.00179900 0.00000000 +Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00831500 0.02465500 -0.08323300 0.00000000 +Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01689000 0.01145200 0.06664100 0.00000000 +Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01253500 0.08234900 -0.05692900 0.00000000 +Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.03119300 -0.01830400 0.36058200 0.00000000 +Co 7.41392898 1.79391766 13.04626178 T 1 0.01501600 0.00808100 -0.00531700 0.01501600 0.00808100 -0.00531700 0.00000000 +Pt 0.84391692 3.61631312 12.06962940 T 1 0.00667300 0.00390100 -0.01531900 0.00667300 0.00390100 -0.01531900 0.00000000 +C 0.88654678 4.51505630 14.11688417 T 2 -0.03204500 0.03486800 -0.00397100 -0.03204500 0.03486800 -0.00397100 0.00000000 +C 3.46916023 5.62019485 14.64913607 T 2 -0.01914800 0.00518500 -0.00048000 -0.01914800 0.00518500 -0.00048000 0.00000000 +H 1.14184812 3.77620327 14.89438832 T 2 -0.00393600 -0.00855800 -0.00091900 -0.00393600 -0.00855800 -0.00091900 0.00000000 +H 7.96637060 5.02435777 14.66738793 T 2 0.00490400 -0.00364300 -0.00645800 0.00490400 -0.00364300 -0.00645800 0.00000000 +O 3.58659646 5.69866690 15.83547947 T 2 0.01584900 -0.01549400 -0.03914400 0.01584900 -0.01549400 -0.03914400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz new file mode 100644 index 000000000..c562ad8f8 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz @@ -0,0 +1,400 @@ +38 +Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-231.85191976 energy=-231.85191976 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-231.85572116 pbc="T T T" +Y 4.72860281 6.66837582 16.34004584 T 1 0.00180400 0.00569500 -0.00041700 0.00180400 0.00569500 -0.00041700 0.00000000 +Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 -0.03585300 -0.24223000 -0.22486800 0.00000000 +Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.14205400 0.08552500 0.47830500 0.00000000 +Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00005700 0.00672100 0.01708800 0.00000000 +Y 9.42436601 3.31704595 16.78701055 T 1 0.00077100 -0.00425200 -0.01018900 0.00077100 -0.00425200 -0.01018900 0.00000000 +Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.05538000 -0.13016700 -0.06583800 0.00000000 +Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 -0.08774500 0.09451000 -0.29357800 0.00000000 +Y 3.08775290 0.42498124 18.49509500 T 1 0.00819900 -0.00236000 -0.00208800 0.00819900 -0.00236000 -0.00208800 0.00000000 +Y 3.34181178 3.32076491 16.66820029 T 1 -0.01034500 0.00143600 -0.01184300 -0.01034500 0.00143600 -0.01184300 0.00000000 +Y 3.36812967 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 -0.03005000 -0.12894300 -0.01982700 0.00000000 +Y 9.42140239 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.13560800 -0.07985200 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0.01060400 0.01561800 0.00000000 +O 4.10929443 2.45244025 18.95156800 T 2 -0.01003300 0.00706700 0.00388100 -0.01003300 0.00706700 0.00388100 0.00000000 +O 4.20176718 6.12000020 18.85460810 T 2 -0.00633300 -0.00894300 0.01206600 -0.00633300 -0.00894300 0.01206600 0.00000000 +38 +Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.93423687 energy=-228.93423687 pbc="T T T" +Y 4.67507193 6.66878513 16.86419476 T 1 0.01809900 0.01588800 0.03698300 0.01809900 0.01588800 0.03698300 +Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 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0.00000000 0.00000000 0.00000000 0.00000000 +C 2.38640738 5.04253666 19.65383207 T 2 -0.02977000 -0.14520400 -0.19325400 -0.02977000 -0.14520400 -0.19325400 +C 5.17553209 4.61329511 18.16633559 T 2 0.02765100 0.01137500 0.04069200 0.02765100 0.01137500 0.04069200 +H 6.25238262 5.95036884 19.20793846 T 2 0.02322500 0.02828500 0.02433300 0.02322500 0.02828500 0.02433300 +H 2.99340405 4.59563866 20.47764585 T 2 -0.10578200 -0.16993800 -0.17151600 -0.10578200 -0.16993800 -0.17151600 +O 1.51896456 4.19647462 19.05452774 T 2 0.00100300 -0.12620300 -0.31608600 0.00100300 -0.12620300 -0.31608600 +O 5.29133626 5.81669318 19.04015740 T 2 0.02435800 0.02040500 0.01941500 0.02435800 0.02040500 0.01941500 +38 +Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.71066849 energy=-228.71066849 pbc="T T T" +Y 4.66018207 6.64418355 16.84967362 T 1 0.00462400 0.01451600 0.00862700 0.00462400 0.01451600 0.00862700 +Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.47074646 3.34599161 16.89870306 T 1 0.00562900 0.01097800 0.03446400 0.00562900 0.01097800 0.03446400 +Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.92983649 0.33349195 18.46681418 T 1 -0.00324400 0.01470700 0.00017100 -0.00324400 0.01470700 0.00017100 +Y 3.39125861 3.49966911 16.86012908 T 1 0.00383800 0.00482100 0.01371900 0.00383800 0.00482100 0.01371900 +Y 3.36812967 7.99718094 11.46599987 F 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0.00984500 +C 5.10925367 4.55951784 18.11484599 T 2 0.00314600 0.00218900 -0.00149400 0.00314600 0.00218900 -0.00149400 +H 6.18728033 5.89942688 19.18239709 T 2 -0.00955000 0.00005300 0.00393500 -0.00955000 0.00005300 0.00393500 +H 3.13260843 5.01674200 20.83947634 T 2 -0.00386000 0.00520200 0.01722600 -0.00386000 0.00520200 0.01722600 +O 1.45989778 4.58052808 19.78409553 T 2 -0.00750900 -0.01348000 -0.00315100 -0.00750900 -0.01348000 -0.00315100 +O 5.22906793 5.76627922 18.99439003 T 2 0.00119700 0.00656000 -0.00407400 0.00119700 0.00656000 -0.00407400 +38 +Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.70120655 energy=-228.70120655 pbc="T T T" +Y 4.63278620 6.58836376 16.80660960 T 1 -0.00156700 -0.00329100 -0.00364600 -0.00156700 -0.00329100 -0.00364600 +Y 4.65302527 1.86472213 12.10625103 F 0 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-229.11635607 energy=-229.11635607 pbc="T T T" +Y 4.59705327 6.51128786 16.99565251 T 1 -0.00368200 -0.01310000 -0.01119200 -0.00368200 -0.01310000 -0.01119200 +Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.44419040 3.26976559 16.71895247 T 1 -0.00357100 0.00249000 0.00054500 -0.00357100 0.00249000 0.00054500 +Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.89967656 0.06735714 18.58730282 T 1 0.00618900 -0.05815200 0.03300300 0.00618900 -0.05815200 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10.00831592 7.84290659 14.45991999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.41810447 5.55839572 16.30473945 T 1 -0.00194200 -0.00536100 -0.00753900 -0.00194200 -0.00536100 -0.00753900 +W 8.65202343 1.94638109 11.73597848 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 4.98130643 3.68981171 13.69801080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.36987003 1.48069144 15.40990403 T 1 0.00572300 -0.00458800 -0.00279500 0.00572300 -0.00458800 -0.00279500 +W 6.59620678 5.95770645 11.95085084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.29458452 5.79110645 15.97992139 T 1 0.00265000 -0.00112600 0.00387800 0.00265000 -0.00112600 0.00387800 +W 9.60158467 3.49252431 17.71995616 T 1 0.01311400 -0.00269200 -0.01706000 0.01311400 -0.00269200 -0.01706000 +W 5.79025805 8.05519152 13.92854601 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 11.77010977 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0.00000000 0.00000000 0.00000000 0.00000000 +P 16.86757420 7.46721528 17.33232135 T 1 -0.00672800 -0.00034000 -0.00034100 -0.00672800 -0.00034000 -0.00034100 +P 2.94793856 3.90106583 12.09278518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 13.33442922 4.28674273 16.14779644 T 1 0.00027500 0.01186800 -0.00003300 0.00027500 0.01186800 -0.00003300 +P 11.69880440 2.21543322 17.83162445 T 1 -0.00273500 -0.00242300 0.01003600 -0.00273500 -0.00242300 0.01003600 +P 14.99474204 6.56904507 14.32352197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.01707232 0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.38823298 1.75972888 15.93134950 T 1 -0.00207100 0.00364600 0.00415500 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3.54125984 17.22695203 T 1 -0.00578200 0.00719700 -0.00224500 -0.00578200 0.00719700 -0.00224500 +W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.06300698 5.29593421 18.53763492 T 2 -0.02757700 0.00536100 0.02542100 -0.02757700 0.00536100 0.02542100 +C 8.28096301 4.05669800 19.13170354 T 2 0.02497900 -0.03899100 0.00872800 0.02497900 -0.03899100 0.00872800 +H 7.90948013 3.80203969 20.13153631 T 2 0.00929000 -0.02971200 0.01706800 0.00929000 -0.02971200 0.01706800 +O 7.69043793 6.35014580 19.33135184 T 2 -0.04852600 -0.05523000 -0.01805800 -0.04852600 -0.05523000 -0.01805800 +100 +Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-824.12285136 energy=-824.12285136 pbc="T T T" +P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.38698055 1.75726696 15.93275774 T 1 -0.00850800 -0.00524700 0.01137800 -0.00850800 -0.00524700 0.01137800 +Ti 14.71757105 7.97333045 18.40642781 T 1 0.01054900 -0.03126900 -0.00218200 0.01054900 -0.03126900 -0.00218200 +Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 13.96093810 2.32907510 7.86429727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 12.34603751 0.06118059 9.61145723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 15.57583773 4.59696960 6.11713731 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 13.15498888 4.42656040 9.84199274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.54008830 2.15866590 11.58915079 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 14.76988947 6.69445467 8.09483278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 2.90219295 7.84290659 14.07537270 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 15.54662774 5.58692719 16.54775816 T 1 -0.00476000 0.00403200 -0.00416500 -0.00476000 0.00403200 -0.00416500 +W 1.54590094 1.94638109 11.35143310 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 12.08742869 3.68981171 14.08255708 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 10.52160253 1.41676678 15.78455022 T 1 0.03062700 -0.04208300 0.00032700 0.03062700 -0.04208300 0.00032700 +W 13.70232928 5.95770645 12.33539712 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 4.19942589 5.80440973 15.60564689 T 1 0.00355200 0.00291900 0.00399300 0.00355200 0.00291900 0.00399300 +W 2.64060540 3.50659306 17.22620368 T 1 -0.00176600 -0.01189200 0.00422600 -0.00176600 -0.01189200 0.00422600 +W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.17988512 5.09483969 18.25499962 T 2 0.10164300 -0.71331300 -0.71111000 0.10164300 -0.71331300 -0.71111000 +C 8.26104489 4.09557856 19.13059562 T 2 0.12685700 0.04767800 0.12973500 0.12685700 0.04767800 0.12973500 +H 7.80129151 3.83401711 20.08148075 T 2 -0.08221100 0.00634200 0.02424700 -0.08221100 0.00634200 0.02424700 +O 7.83609934 6.72683154 19.63592085 T 2 -0.23538200 0.88721800 0.58577800 -0.23538200 0.88721800 0.58577800 +100 +Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-824.54547531 energy=-824.54547531 pbc="T T T" +P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 3.04908693 0.20479417 10.48016679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 6.27888787 4.74058342 6.98584783 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 9.76742256 7.99970627 8.25715071 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.15252221 5.73181200 10.00431001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.41113055 2.10318065 5.53320920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 3.20654690 0.27243435 7.62168443 F 0 0.00000000 0.00000000 0.00000000 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6.10131979 13.20410758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 12.02884352 1.19602299 13.88317621 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 13.30703655 7.02575315 16.69260431 T 1 -0.00835700 -0.00012300 0.01032500 -0.00835700 -0.00012300 0.01032500 +P 13.64374411 3.46391726 12.13601625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.33303797 1.63317108 13.83994514 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 16.87145365 7.46243776 17.33193201 T 1 0.00142000 -0.00254400 -0.00074000 0.00142000 -0.00254400 -0.00074000 +P 2.94793856 3.90106583 12.09278518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 13.33745006 4.29338488 16.14463307 T 1 0.00062900 0.01485800 -0.00935600 0.00062900 0.01485800 -0.00935600 +P 11.73380938 2.18867337 17.82123556 T 1 0.04313200 -0.05213700 0.00148000 0.04313200 -0.05213700 0.00148000 +P 14.99474204 6.56904507 14.32352197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.01707232 0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.38702266 1.75585732 15.93297995 T 1 -0.00181800 0.00015500 0.00587800 -0.00181800 0.00015500 0.00587800 +Ti 14.72174181 7.96260079 18.40580497 T 1 0.01098100 -0.05586700 0.00487300 0.01098100 -0.05586700 0.00487300 +Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 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0.05602500 0.00994100 +O 7.78059644 6.90505681 19.76134623 T 2 -0.20599500 0.58043300 0.42512100 -0.20599500 0.58043300 0.42512100 +100 +Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-824.70692216 energy=-824.70692216 pbc="T T T" +P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 3.04908693 0.20479417 10.48016679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 6.27888787 4.74058342 6.98584783 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 9.76742256 7.99970627 8.25715071 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.15252221 5.73181200 10.00431001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.41113055 2.10318065 5.53320920 F 0 0.00000000 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1.95240587 16.83466898 T 1 0.00544500 -0.02053800 -0.01236600 0.00544500 -0.02053800 -0.01236600 +P 4.40537894 6.10131979 13.20410758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 12.02884352 1.19602299 13.88317621 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 13.30330362 7.02530203 16.69580532 T 1 0.00076600 0.00005700 0.00190500 0.00076600 0.00005700 0.00190500 +P 13.64374411 3.46391726 12.13601625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.33303797 1.63317108 13.83994514 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 16.87250217 7.46308524 17.32969854 T 1 0.00518400 -0.00047200 0.00863300 0.00518400 -0.00047200 0.00863300 +P 2.94793856 3.90106583 12.09278518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 13.33710183 4.29708903 16.14201994 T 1 -0.00205500 0.00218500 0.00102300 -0.00205500 0.00218500 0.00102300 +P 11.73920305 2.17291787 17.82104099 T 1 0.01402000 -0.03802000 0.01062600 0.01402000 -0.03802000 0.01062600 +P 14.99474204 6.56904507 14.32352197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 1.01707232 0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 13.38519617 1.75602665 15.93325352 T 1 -0.00102800 -0.00825300 0.00413000 -0.00102800 -0.00825300 0.00413000 +Ti 14.72522641 7.94477800 18.40824288 T 1 0.00927300 -0.02404200 -0.01391400 0.00927300 -0.02404200 -0.01391400 +Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 13.96093810 2.32907510 7.86429727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 12.34603751 0.06118059 9.61145723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 15.57583773 4.59696960 6.11713731 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 13.15498888 4.42656040 9.84199274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 11.54008830 2.15866590 11.58915079 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 14.76988947 6.69445467 8.09483278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 2.90219295 7.84290659 14.07537270 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 15.54637247 5.58751085 16.54787621 T 1 -0.00619500 0.00210500 0.00207900 -0.00619500 0.00210500 0.00207900 +W 1.54590094 1.94638109 11.35143310 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 12.08742869 3.68981171 14.08255708 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 10.52928020 1.40317133 15.78366001 T 1 0.00700700 -0.02274800 0.00939100 0.00700700 -0.02274800 0.00939100 +W 13.70232928 5.95770645 12.33539712 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 4.20489769 5.80535809 15.60738927 T 1 0.00976300 0.00214800 0.00367500 0.00976300 0.00214800 0.00367500 +W 2.62373508 3.51730552 17.22884870 T 1 -0.02409600 0.01398400 0.00382100 -0.02409600 0.01398400 0.00382100 +W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 8.18247706 4.97223226 18.15838158 T 2 0.01461800 -0.05015000 -0.04549300 0.01461800 -0.05015000 -0.04549300 +C 8.31445006 4.12100889 19.16783590 T 2 0.03676000 0.02610200 0.01112000 0.03676000 0.02610200 0.01112000 +H 7.79382873 3.88865737 20.09686250 T 2 -0.00174000 0.04577300 0.01727000 -0.00174000 0.04577300 0.01727000 +O 7.68301695 7.09469545 19.87597933 T 2 -0.14945800 0.26786500 0.17864800 -0.14945800 0.26786500 0.17864800 +100 +Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-824.77934924 energy=-824.77934924 pbc="T T T" +P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 3.04908693 0.20479417 10.48016679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 6.27888787 4.74058342 6.98584783 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 9.76742256 7.99970627 8.25715071 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.15252221 5.73181200 10.00431001 F 0 0.00000000 0.00000000 0.00000000 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4.16021353 19.18943544 T 2 0.02399800 0.01343300 0.01295000 0.02399800 0.01343300 0.01295000 +H 7.83763631 3.95970393 20.13232174 T 2 0.00421000 0.02430800 0.01519300 0.00421000 0.02430800 0.01519300 +O 7.51881348 7.26494590 19.92579917 T 2 -0.09268000 0.11811300 0.05099400 -0.09268000 0.11811300 0.05099400 +100 +Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-824.81185176 energy=-824.81185176 pbc="T T T" +P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 3.04908693 0.20479417 10.48016679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 6.27888787 4.74058342 6.98584783 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 9.76742256 7.99970627 8.25715071 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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9.18590510 17.65867996 8.52893275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.66502288 10.64298813 14.68076156 T 1 0.02736000 0.01525800 0.00746800 0.02736000 0.01525800 0.00746800 +Te 6.84931970 10.00640372 13.20096000 T 1 0.00719500 -0.02672700 -0.04126700 0.00719500 -0.02672700 -0.04126700 +Te 9.14526124 10.20439615 15.86558366 T 1 0.02969100 0.07720900 0.03466900 0.02969100 0.07720900 0.03466900 +Te 3.63746355 13.36675287 14.60824618 T 1 0.01611100 -0.00095400 -0.00363000 0.01611100 -0.00095400 -0.00363000 +Te 6.87268434 13.89149678 13.22260801 T 1 0.02928600 0.01551500 -0.01863200 0.02928600 0.01551500 -0.01863200 +Te 9.14785085 13.80056682 15.75565700 T 1 -0.00547800 -0.03325700 -0.05902400 -0.00547800 -0.03325700 -0.05902400 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 13.86539745 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 13.86539745 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 10.06948376 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 10.06948376 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 10.06948376 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 13.86539745 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 13.86539745 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.38938296 12.20959219 16.56689654 T 2 0.10481800 0.05174000 -0.03011000 0.10481800 0.05174000 -0.03011000 +H 6.87880996 12.71213312 17.31833900 T 2 -0.50189800 -0.02309000 0.65597500 -0.50189800 -0.02309000 0.65597500 +56 +Lattice="8.896669387817383 8.387188556558564e-17 0.6848658919334412 3.2621119022369385 23.95703887939453 -0.8560823798179626 -0.0 4.067786367212842e-15 33.21599578857422" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-323.70828999 energy=-323.70828999 pbc="T T T" +Mo 3.93369157 19.15230505 13.57205868 T 1 -0.00447300 0.00192000 -0.00312500 -0.00447300 0.00192000 -0.00312500 +Mo 6.65253214 19.18742879 12.90272008 T 1 0.00038000 0.00102800 -0.00069900 0.00038000 0.00102800 -0.00069900 +Mo 10.22689984 19.18529811 12.27354781 T 1 -0.00228300 -0.00413500 0.00140900 -0.00228300 -0.00413500 0.00140900 +Mo 10.43785310 11.95955273 14.22268227 T 1 0.06301700 0.01291500 -0.04919800 0.06301700 0.01291500 -0.04919800 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.23331933 11.95136788 15.06042064 T 1 0.12426100 -0.02385700 -0.04967900 0.12426100 -0.02385700 -0.04967900 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.66168082 11.96658421 10.24109769 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 5.92379296 11.96658421 9.38501477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 8.29623830 11.96658421 11.78204650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 5.42953312 19.17742920 7.50163388 F 0 0.00000000 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0.00000000 +S 6.81345952 20.69613171 6.13190198 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 9.18590510 20.69613171 8.52893275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.55134785 17.65867996 6.98798394 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.81345952 17.65867996 6.13190198 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 9.18590510 17.65867996 8.52893275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.65744811 10.64150126 14.67946080 T 1 0.02064800 -0.00461300 -0.00162000 0.02064800 -0.00461300 -0.00162000 +Te 6.85851157 10.02106209 13.22837088 T 1 0.00791100 0.02263900 -0.06935800 0.00791100 0.02263900 -0.06935800 +Te 9.12871559 10.16896300 15.82721014 T 1 0.03389400 0.06610100 0.04236400 0.03389400 0.06610100 0.04236400 +Te 3.63494400 13.36390005 14.61485621 T 1 0.00619100 -0.00044800 -0.00320500 0.00619100 -0.00044800 -0.00320500 +Te 6.87011542 13.89111618 13.23752695 T 1 0.02638500 -0.01664300 -0.02984200 0.02638500 -0.01664300 -0.02984200 +Te 9.15718707 13.81856891 15.79230082 T 1 0.08447300 -0.03678700 -0.18941600 0.08447300 -0.03678700 -0.18941600 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 13.86539745 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 13.86539745 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 10.06948376 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 10.06948376 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 10.06948376 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 13.86539745 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 13.86539745 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.32153986 12.16737807 16.59132409 T 2 0.27999100 0.25947600 0.17710900 0.27999100 0.25947600 0.17710900 +H 7.22663653 12.72842181 16.90659594 T 2 -0.89970600 -0.26522200 0.49080800 -0.89970600 -0.26522200 0.49080800 +56 +Lattice="8.896669387817383 8.387188556558564e-17 0.6848658919334412 3.2621119022369385 23.95703887939453 -0.8560823798179626 -0.0 4.067786367212842e-15 33.21599578857422" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-323.13649428 energy=-323.13649428 pbc="T T T" +Mo 3.93420756 19.15170767 13.57256016 T 1 -0.00553900 0.00407000 -0.00384700 -0.00553900 0.00407000 -0.00384700 +Mo 6.65274341 19.18767888 12.90291597 T 1 0.00021100 -0.00039200 -0.00371900 0.00021100 -0.00039200 -0.00371900 +Mo 10.22732340 19.18580110 12.27377236 T 1 -0.00882900 -0.00852300 -0.00144100 -0.00882900 -0.00852300 -0.00144100 +Mo 10.41479280 11.95652887 14.24875524 T 1 0.00482600 0.00421300 0.01296200 0.00482600 0.00421300 0.01296200 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.19484421 11.96056416 15.09372534 T 1 0.01589900 -0.01305700 -0.02312200 0.01589900 -0.01305700 -0.02312200 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.66168082 11.96658421 10.24109769 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 5.92379296 11.96658421 9.38501477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 8.29623830 11.96658421 11.78204650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 5.42953312 19.17742920 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 8.69164574 19.17742920 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 3.05708849 19.17742920 5.10460305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 3.55134785 11.96658421 6.98798394 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 6.81346011 11.96658421 6.13190192 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 9.18590510 11.96658421 8.52893275 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.89202869 20.62667541 14.05106822 T 1 0.00517900 0.00777300 0.00546400 0.00517900 0.00777300 0.00546400 +S 5.04778617 20.86668306 12.32310948 T 1 -0.00025800 -0.00313000 0.00237700 -0.00025800 -0.00313000 0.00237700 +S 5.74414653 20.20549590 15.05184329 T 1 -0.00027300 -0.00037700 0.00017700 -0.00027300 -0.00037700 0.00017700 +S 10.99420298 17.61982360 14.04377520 T 1 -0.00103700 -0.00182800 -0.00298400 -0.00103700 -0.00182800 -0.00298400 +S 5.07960438 17.49663876 12.31330180 T 1 0.00074000 0.00088700 0.00237300 0.00074000 0.00088700 0.00237300 +S 5.75373539 18.16258630 15.04922394 T 1 0.00044700 0.00142900 -0.00054400 0.00044700 0.00142900 -0.00054400 +S 11.55835021 20.69613171 10.92596358 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.92379296 20.69613171 9.38501477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.29623830 20.69613171 11.78204650 F 0 0.00000000 0.00000000 0.00000000 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12.06805898 16.52365662 T 2 0.00018500 0.01835100 0.01692600 0.00018500 0.01835100 0.01692600 +H 7.58431616 12.85109369 16.70250178 T 2 -0.02198800 0.02027300 0.02226800 -0.02198800 0.02027300 0.02226800 +56 +Lattice="8.896669387817383 8.387188556558564e-17 0.6848658919334412 3.2621119022369385 23.95703887939453 -0.8560823798179626 -0.0 4.067786367212842e-15 33.21599578857422" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-323.27168777 energy=-323.27168777 pbc="T T T" +Mo 3.93428329 19.15177185 13.57266838 T 1 0.00012600 0.00045700 -0.00043700 0.00012600 0.00045700 -0.00043700 +Mo 6.65286575 19.18750390 12.90292662 T 1 0.00044000 0.00190200 -0.00141500 0.00044000 0.00190200 -0.00141500 +Mo 10.22696391 19.18564574 12.27372391 T 1 0.00384500 0.00213100 -0.00004700 0.00384500 0.00213100 -0.00004700 +Mo 10.40843915 11.95031987 14.25645790 T 1 -0.00786900 0.03412700 0.02206800 -0.00786900 0.03412700 0.02206800 +Mo 5.03412640 11.96658421 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3.93382098 19.15287485 13.57284435 T 1 -0.00348600 0.00177900 -0.00365100 -0.00348600 0.00177900 -0.00365100 +Mo 6.65252528 19.18796353 12.90298073 T 1 0.00105500 -0.00005900 -0.00164200 0.00105500 -0.00005900 -0.00164200 +Mo 10.22723154 19.18635751 12.27392426 T 1 -0.00703900 -0.00663500 -0.00037600 -0.00703900 -0.00663500 -0.00037600 +Mo 10.42307402 11.94409460 14.25550749 T 1 0.00353800 -0.00851500 0.01639700 0.00353800 -0.00851500 0.01639700 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.17930267 11.97673120 15.09032580 T 1 -0.00410400 0.00078700 -0.00432100 -0.00410400 0.00078700 -0.00432100 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00188800 -0.00508100 0.00684000 0.00188800 -0.00508100 +Te 6.84551500 10.02020316 13.26699889 T 1 0.00679600 -0.00005000 0.00531000 0.00679600 -0.00005000 0.00531000 +Te 9.12731958 10.20428686 15.85455389 T 1 -0.00967000 0.02974700 -0.00415700 -0.00967000 0.02974700 -0.00415700 +Te 3.65201736 13.32411739 14.62872193 T 1 0.01772200 -0.01693300 0.00018100 0.01772200 -0.01693300 0.00018100 +Te 6.83725203 13.90577939 13.24103529 T 1 -0.00569400 0.00129700 -0.00610900 -0.00569400 0.00129700 -0.00610900 +Te 9.15762781 13.92543782 15.86375478 T 1 0.02547700 0.03692500 -0.02327600 0.02547700 0.03692500 -0.02327600 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 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15.88022571 T 1 -0.05226900 -0.01296100 -0.00201300 -0.05226900 -0.01296100 -0.00201300 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 13.86539745 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 13.86539745 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 10.06948376 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 10.06948376 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 10.06948376 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 13.86539745 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 13.86539745 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.07273008 12.00374266 16.36741658 T 2 -0.00426300 0.02896000 0.00437400 -0.00426300 0.02896000 0.00437400 +H 8.62518700 12.99415344 17.21803416 T 2 0.26713500 0.05162300 0.22541700 0.26713500 0.05162300 0.22541700 +56 +Lattice="8.896669387817383 8.387188556558564e-17 0.6848658919334412 3.2621119022369385 23.95703887939453 -0.8560823798179626 -0.0 4.067786367212842e-15 33.21599578857422" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-323.62709071 energy=-323.62709071 pbc="T T T" +Mo 3.93373763 19.15237329 13.57245139 T 1 0.00164300 0.00069100 0.00036200 0.00164300 0.00069100 0.00036200 +Mo 6.65257570 19.18755026 12.90277183 T 1 -0.00028900 0.00060300 0.00088000 -0.00028900 0.00060300 0.00088000 +Mo 10.22691467 19.18630029 12.27345214 T 1 0.00399200 0.00122800 0.00169200 0.00399200 0.00122800 0.00169200 +Mo 10.42440870 11.92749716 14.23234056 T 1 -0.01112400 0.00076600 -0.01878800 -0.01112400 0.00076600 -0.01878800 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.13254871 12.00238596 15.06828499 T 1 -0.01947800 0.00646800 0.01197100 -0.01947800 0.00646800 0.01197100 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.66168082 11.96658421 10.24109769 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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13.25807257 T 1 0.00399000 0.00688300 0.00634500 0.00399000 0.00688300 0.00634500 +Te 9.10344276 10.27010541 15.87899043 T 1 -0.01463700 0.04153500 0.02169400 -0.01463700 0.04153500 0.02169400 +Te 3.62527887 13.29643851 14.64613740 T 1 -0.02174700 -0.01485300 0.01285200 -0.02174700 -0.01485300 0.01285200 +Te 6.83520284 13.93391716 13.21705189 T 1 0.00433400 0.00599400 -0.01039500 0.00433400 0.00599400 -0.01039500 +Te 9.02861868 13.86642155 15.92742984 T 1 -0.04120600 -0.00885800 0.01784700 -0.04120600 -0.00885800 0.01784700 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.80197895 13.86539745 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 10.17442381 13.86539745 12.29569548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 10.06948376 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 10.06948376 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 10.06948376 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 5.42953312 13.86539745 7.50163388 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.69164574 13.86539745 6.64555186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +N 6.04327854 12.01667410 16.38030283 T 2 -0.01136700 0.01108900 0.01267800 -0.01136700 0.01108900 0.01267800 +H 9.04003015 13.03843674 17.39446083 T 2 0.24510300 0.06794900 0.09565400 0.24510300 0.06794900 0.09565400 +56 +Lattice="8.896669387817383 8.387188556558564e-17 0.6848658919334412 3.2621119022369385 23.95703887939453 -0.8560823798179626 -0.0 4.067786367212842e-15 33.21599578857422" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-323.70877229 energy=-323.70877229 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-323.72355652 pbc="T T T" +Mo 3.93193586 19.15395454 13.56974328 T 1 -0.01555300 -0.00641500 0.02647500 -0.01555300 -0.00641500 0.02647500 0.00000000 +Mo 6.65016375 19.18888244 12.90393443 T 1 0.02616700 -0.00811100 -0.00226000 0.02616700 -0.00811100 -0.00226000 0.00000000 +Mo 10.22746562 19.18614090 12.27255264 T 1 -0.00986100 0.00390400 0.00183000 -0.00986100 0.00390400 0.00183000 0.00000000 +Mo 10.44751879 11.93314820 14.21106688 T 1 0.00799100 -0.00936600 0.00167500 0.00799100 -0.00936600 0.00167500 0.00000000 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.47883500 -0.05531300 0.36807500 0.00000000 +Mo 7.15931441 12.02587551 15.13112217 T 1 -0.00733200 0.00946500 -0.00087200 -0.00733200 0.00946500 -0.00087200 0.00000000 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.07224400 0.01685600 -1.95536400 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.14692700 0.01310200 -0.04661500 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.01749700 -0.05120100 -0.27771200 0.00000000 +Mo 2.66168082 11.96658421 10.24109769 F 0 0.00000000 0.00000000 0.00000000 0.02581800 0.01789200 0.10251700 0.00000000 +Mo 5.92379296 11.96658421 9.38501477 F 0 0.00000000 0.00000000 0.00000000 0.12099600 -0.00434500 -0.13717300 0.00000000 +Mo 8.29623830 11.96658421 11.78204650 F 0 0.00000000 0.00000000 0.00000000 -0.21203100 -0.04099500 0.10985500 0.00000000 +Mo 5.42953312 19.17742920 7.50163388 F 0 0.00000000 0.00000000 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T 1 0.00752400 0.02122700 0.02515700 0.00752400 0.02122700 0.02515700 0.00000000 +Te 9.14606565 10.34657522 15.94515783 T 1 -0.00399200 0.01861500 -0.01056000 -0.00399200 0.01861500 -0.01056000 0.00000000 +Te 3.63803933 13.27376257 14.66607861 T 1 -0.00274300 -0.01261300 0.01114800 -0.00274300 -0.01261300 0.01114800 0.00000000 +Te 6.84445352 13.93242863 13.24026099 T 1 -0.00430800 -0.00761400 -0.00343300 -0.00430800 -0.00761400 -0.00343300 0.00000000 +Te 9.07404704 13.90583181 15.92704098 T 1 -0.03401300 0.00160600 -0.03475400 -0.03401300 0.00160600 -0.03475400 0.00000000 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 -0.04760200 0.00255600 0.39592400 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 -0.06161500 -0.03933000 0.14854000 0.00000000 +Te 10.17442381 10.06948376 12.29569548 F 0 0.00000000 0.00000000 0.00000000 -0.07339700 -0.15356500 0.60106100 0.00000000 +Te 4.53986657 13.86539745 10.75474668 F 0 0.00000000 0.00000000 0.00000000 -0.08860000 -0.10771000 0.35349600 0.00000000 +Te 7.80197895 13.86539745 9.89866465 F 0 0.00000000 0.00000000 0.00000000 -0.03412600 -0.00693900 0.08593600 0.00000000 +Te 10.17442381 13.86539745 12.29569548 F 0 0.00000000 0.00000000 0.00000000 -0.10384400 0.08266300 0.90032600 0.00000000 +Te 5.42953312 10.06948376 7.50163388 F 0 0.00000000 0.00000000 0.00000000 -0.20221900 0.06877000 -1.09306300 0.00000000 +Te 8.69164574 10.06948376 6.64555186 F 0 0.00000000 0.00000000 0.00000000 -0.16923300 0.30488500 -1.25251200 0.00000000 +Te 2.16742146 10.06948376 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.14229900 0.17622600 -0.53381500 0.00000000 +Te 5.42953312 13.86539745 7.50163388 F 0 0.00000000 0.00000000 0.00000000 -0.18527300 -0.12902000 -1.07266900 0.00000000 +Te 8.69164574 13.86539745 6.64555186 F 0 0.00000000 0.00000000 0.00000000 -0.22786200 -0.43893200 -1.20099300 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.16724300 -0.22881200 -0.58138600 0.00000000 +N 6.04948144 12.03684667 16.42444051 T 2 0.00471200 0.00944300 0.00189800 0.00471200 0.00944300 0.00189800 0.00000000 +H 9.54891191 13.20693739 17.39358036 T 2 0.01260200 0.00055800 -0.02040400 0.01260200 0.00055800 -0.02040400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz new file mode 100644 index 000000000..91ddc90cb --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz @@ -0,0 +1,760 @@ +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-519.90943465 energy=-519.90943465 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-519.9099191 pbc="T T T" +Zr 0.74053515 1.67905324 16.69063149 T 1 -0.01549300 0.00512100 0.00617100 -0.01549300 0.00512100 0.00617100 0.00000000 +Zr 9.68698483 12.37543588 16.79265791 T 1 -0.00343600 0.01058400 0.00102600 -0.00343600 0.01058400 0.00102600 0.00000000 +Zr 9.59935927 8.16573629 16.64929968 T 1 -0.00117400 -0.02093600 -0.00935700 -0.00117400 -0.02093600 -0.00935700 0.00000000 +Zr 0.70625545 5.73220778 20.60363328 T 1 0.00650300 0.00752900 -0.00660800 0.00650300 0.00752900 -0.00660800 0.00000000 +Sb 0.96566663 10.22539365 20.88452700 T 1 -0.00396900 -0.00665100 0.00250500 -0.00396900 -0.00665100 0.00250500 0.00000000 +Sb 9.82898188 3.48499350 13.20162713 T 1 0.00800700 0.00228100 0.00035600 0.00800700 0.00228100 0.00035600 0.00000000 +P 8.67157345 0.14726405 11.15698967 T 1 -0.01215300 -0.00456900 -0.00452600 -0.01215300 -0.00456900 -0.00452600 0.00000000 +P 8.53364569 6.95631307 14.79692094 T 1 -0.00387500 0.00112500 -0.00221000 -0.00387500 0.00112500 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1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.58459100 -0.45101200 1.00497100 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.41402200 -1.01569200 0.73464800 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26614800 -0.03460100 -0.54256500 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.27531200 0.71142800 -0.47154400 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.08261800 0.54932800 -0.16654000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 -0.27399600 0.15174500 -0.49687100 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 -0.40812400 0.45283100 -0.73360300 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.39399300 -0.40785400 0.78185600 0.00000000 +Zr 4.06026915 1.67470895 14.77218851 T 1 -0.00325900 0.00497500 -0.00281200 -0.00325900 0.00497500 -0.00281200 0.00000000 +Zr 3.01378818 12.40170929 20.66017440 T 1 -0.01046500 -0.00144800 0.00128300 -0.01046500 -0.00144800 0.00128300 0.00000000 +Zr 3.19866846 8.12009253 20.53746097 T 1 -0.03148300 -0.00159700 -0.01168400 -0.03148300 -0.00159700 -0.01168400 0.00000000 +Zr 4.11782025 5.69104608 18.70864843 T 1 -0.00483000 0.03439300 0.00166800 -0.00483000 0.03439300 0.00166800 0.00000000 +Sb 4.19229430 10.32515748 18.83824812 T 1 -0.00020700 0.00428700 0.00585200 -0.00020700 0.00428700 0.00585200 0.00000000 +Sb 3.16699613 3.42178455 17.06436535 T 1 -0.00154900 0.00403100 0.00992000 -0.00154900 0.00403100 0.00992000 0.00000000 +P 1.97530612 0.14265370 15.01286275 T 1 -0.00802600 -0.00293500 0.00041700 -0.00802600 -0.00293500 0.00041700 0.00000000 +P 1.89456639 6.94248788 18.72616432 T 1 0.01505200 0.00558900 0.01833000 0.01505200 0.00558900 0.01833000 0.00000000 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.03561200 -0.16502900 -0.07127000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.25465700 -0.23959900 0.44262200 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.09504400 0.19860700 -0.16371100 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.05309400 -0.47692500 0.08949900 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.02004700 0.36261000 -0.05904900 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.02159800 0.00565800 0.00664700 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.28590500 0.25681400 -0.46260500 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.04022400 -0.03913600 0.07660300 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.57403700 -0.45748400 1.00424000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.42164900 -1.01305800 0.72378400 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.34640500 -0.03305200 -0.50015300 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.38524900 0.69290300 -0.58855900 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.07056900 0.61501600 -0.18502700 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26751800 0.14295500 -0.48417200 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.47084000 0.47363200 -0.81229800 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.47823600 -0.40645700 0.73465600 0.00000000 +Zr 7.40479731 1.67780518 12.83475228 T 1 -0.00860700 -0.00398900 0.00798000 -0.00860700 -0.00398900 0.00798000 0.00000000 +Zr 6.36011368 12.40398342 18.72908106 T 1 -0.00437700 -0.00335000 -0.00070300 -0.00437700 -0.00335000 -0.00070300 0.00000000 +Zr 6.16691663 8.12027347 18.82112668 T 1 -0.01306500 0.00504000 -0.01448300 -0.01306500 0.00504000 -0.01448300 0.00000000 +Zr 7.45947584 5.73192207 16.70315819 T 1 -0.01138300 0.00598800 0.00274400 -0.01138300 0.00598800 0.00274400 0.00000000 +Sb 7.57140245 10.22900653 17.06222805 T 1 0.01172200 -0.00337900 0.00202500 0.01172200 -0.00337900 0.00202500 0.00000000 +Sb 6.50163027 3.48466170 15.11915215 T 1 -0.00327400 0.00043100 0.00462100 -0.00327400 0.00043100 0.00462100 0.00000000 +P 5.32976676 0.14360461 13.09843680 T 1 -0.00328600 0.00203800 -0.00294700 -0.00328600 0.00203800 -0.00294700 0.00000000 +P 5.23988407 6.94345118 16.79290213 T 1 0.00737400 0.00112200 0.00938300 0.00737400 0.00112200 0.00938300 0.00000000 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.05147800 -0.15850300 -0.08500500 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.32196900 -0.29635000 0.51442000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.01408200 0.40776900 -0.04262200 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.09793300 -0.56744900 0.17228400 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.01966400 0.38847000 0.01093300 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.00580300 -0.01521100 -0.04048000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26825200 0.25756900 -0.47304500 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.07329200 0.02816900 0.05991200 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.57118500 -0.45084800 1.01235600 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.39966000 -1.05495600 0.69504200 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.31036000 -0.06446700 -0.53084000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.32569300 0.69538700 -0.62327300 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.10636500 0.61540000 -0.16866500 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.25874200 0.15579000 -0.49128800 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 -0.43503400 0.46017600 -0.72191000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.45049900 -0.39614400 0.78049400 0.00000000 +C 5.00709363 6.75304348 20.24069312 T 2 -0.00954200 -0.02177700 0.00356500 -0.00954200 -0.02177700 0.00356500 0.00000000 +O 5.43475300 7.81669388 20.97897703 T 2 0.00198700 0.04149600 0.01627300 0.00198700 0.04149600 0.01627300 0.00000000 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.67979469 energy=-519.67979469 pbc="T T T" +Zr 0.74667311 1.69143834 16.69968165 T 1 -0.00706800 -0.00082100 0.00629500 -0.00706800 -0.00082100 0.00629500 +Zr 9.69047454 12.39376096 16.79964876 T 1 -0.00931900 -0.00438900 0.00080100 -0.00931900 -0.00438900 0.00080100 +Zr 9.59127650 8.15836327 16.65095176 T 1 0.00785100 0.00463500 -0.00427700 0.00785100 0.00463500 -0.00427700 +Zr 0.68737577 5.73090705 20.60188253 T 1 0.01790300 0.01204900 0.01270500 0.01790300 0.01204900 0.01270500 +Sb 0.92902675 10.25488834 20.88171304 T 1 0.00180100 0.00816600 -0.00495400 0.00180100 0.00816600 -0.00495400 +Sb 9.83454816 3.48347077 13.20333263 T 1 -0.00273800 0.00570400 0.00257300 -0.00273800 0.00570400 0.00257300 +P 8.67115438 0.15640096 11.16301235 T 1 -0.00686600 -0.00375800 0.00278900 -0.00686600 -0.00375800 0.00278900 +P 8.52520497 6.95774811 14.79487297 T 1 0.00069500 -0.01041400 0.00138900 0.00069500 -0.01041400 0.00138900 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.06388984 1.68613330 14.78194731 T 1 -0.00021200 0.00787700 0.01404900 -0.00021200 0.00787700 0.01404900 +Zr 3.00838166 12.41113828 20.66589694 T 1 0.00395600 0.00750000 0.00094800 0.00395600 0.00750000 0.00094800 +Zr 3.13093715 8.14039307 20.61950375 T 1 -0.10871000 -0.03734200 -0.06377100 -0.10871000 -0.03734200 -0.06377100 +Zr 4.14961387 5.74788521 18.76397271 T 1 0.03302300 -0.00855500 0.01523900 0.03302300 -0.00855500 0.01523900 +Sb 4.20073060 10.30767139 18.87587118 T 1 -0.03347900 -0.01742600 0.00164000 -0.03347900 -0.01742600 0.00164000 +Sb 3.18276568 3.44836580 17.09416846 T 1 -0.00675000 0.00000500 0.00516000 -0.00675000 0.00000500 0.00516000 +P 1.97883286 0.15700170 15.01893118 T 1 -0.00426800 0.00129000 0.00551100 -0.00426800 0.00129000 0.00551100 +P 1.89907804 6.94789361 18.73458542 T 1 -0.00519100 -0.01128300 -0.01278300 -0.00519100 -0.01128300 -0.01278300 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.40127263 1.67994084 12.84009332 T 1 -0.00264800 -0.00195600 0.00322900 -0.00264800 -0.00195600 0.00322900 +Zr 6.36064191 12.39987549 18.72839458 T 1 -0.00895500 -0.00335700 0.00993000 -0.00895500 -0.00335700 0.00993000 +Zr 6.19082574 8.13668731 18.75755074 T 1 -0.02717300 0.00052600 0.01117600 -0.02717300 0.00052600 0.01117600 +Zr 7.44827036 5.74880924 16.71659608 T 1 -0.00672100 0.01302800 0.01720200 -0.00672100 0.01302800 0.01720200 +Sb 7.58256157 10.25176909 17.03890216 T 1 -0.02172300 -0.02325500 0.02523800 -0.02172300 -0.02325500 0.02523800 +Sb 6.50219550 3.48842210 15.12438908 T 1 0.00138900 0.00302300 0.00474300 0.00138900 0.00302300 0.00474300 +P 5.32671558 0.14871101 13.10130888 T 1 -0.00129200 0.00010200 0.00573300 -0.00129200 0.00010200 0.00573300 +P 5.22670506 6.94592408 16.78992695 T 1 -0.00145700 0.00717600 -0.00530700 -0.00145700 0.00717600 -0.00530700 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.95587495 6.82719803 20.35471331 T 2 -0.11760700 -0.17777000 0.08324300 -0.11760700 -0.17777000 0.08324300 +O 5.06743874 7.65416323 21.41038734 T 2 0.29058400 0.10669200 -0.28664300 0.29058400 0.10669200 -0.28664300 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.09926587 energy=-519.09926587 pbc="T T T" +Zr 0.75395815 1.68958298 16.69537477 T 1 -0.01819500 -0.00109600 0.01242500 -0.01819500 -0.00109600 0.01242500 +Zr 9.69755497 12.39962675 16.79553629 T 1 -0.00099500 0.01484300 0.00386200 -0.00099500 0.01484300 0.00386200 +Zr 9.58474330 8.15604811 16.65410963 T 1 0.00128000 -0.00763700 -0.00018700 0.00128000 -0.00763700 -0.00018700 +Zr 0.66944522 5.72012715 20.58787618 T 1 0.00210900 0.00545100 0.02394200 0.00210900 0.00545100 0.02394200 +Sb 0.92497596 10.25640132 20.88447063 T 1 -0.00754900 0.01954100 0.00741400 -0.00754900 0.01954100 0.00741400 +Sb 9.83797783 3.47904967 13.20064886 T 1 0.00456700 -0.01967900 -0.01443900 0.00456700 -0.01967900 -0.01443900 +P 8.67937655 0.16333376 11.16089149 T 1 -0.00298500 -0.00410300 0.00091200 -0.00298500 -0.00410300 0.00091200 +P 8.52555078 6.96270768 14.79084114 T 1 -0.01835400 0.00001500 -0.01882000 -0.01835400 0.00001500 -0.01882000 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.06954066 1.67912099 14.76983944 T 1 0.00306200 0.00847800 0.02181900 0.00306200 0.00847800 0.02181900 +Zr 3.00717807 12.40388999 20.66348114 T 1 -0.00044300 0.01901500 -0.00417000 -0.00044300 0.01901500 -0.00417000 +Zr 3.22545923 8.17136283 20.67272357 T 1 -0.55776600 0.14841400 -0.30201900 -0.55776600 0.14841400 -0.30201900 +Zr 4.11282328 5.75064837 18.74101713 T 1 0.13646800 0.12487200 0.14344100 0.13646800 0.12487200 0.14344100 +Sb 4.22965499 10.32333560 18.87299672 T 1 -0.02190800 -0.02857500 -0.00477300 -0.02190800 -0.02857500 -0.00477300 +Sb 3.18970731 3.44435828 17.08435898 T 1 -0.00396900 0.08029000 0.07127000 -0.00396900 0.08029000 0.07127000 +P 1.98559066 0.15742455 15.01431562 T 1 0.00772000 -0.00285800 0.00861000 0.00772000 -0.00285800 0.00861000 +P 1.89697887 6.96271771 18.75273647 T 1 0.04877000 -0.01328600 -0.02187500 0.04877000 -0.01328600 -0.02187500 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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12.83738493 T 1 -0.00623200 -0.00103200 0.00224200 -0.00623200 -0.00103200 0.00224200 +Zr 6.37306352 12.40294988 18.71783466 T 1 0.00799100 -0.00687800 -0.00159100 0.00799100 -0.00687800 -0.00159100 +Zr 6.22998474 8.14799613 18.73860468 T 1 -0.09665800 0.04776400 -0.03212000 -0.09665800 0.04776400 -0.03212000 +Zr 7.45164164 5.73959125 16.69622356 T 1 -0.00105900 0.00617400 0.02425000 -0.00105900 0.00617400 0.02425000 +Sb 7.60620017 10.27724006 17.01706494 T 1 -0.01706500 -0.01823000 0.03162200 -0.01706500 -0.01823000 0.03162200 +Sb 6.49887489 3.48291453 15.11948166 T 1 -0.00464300 0.00284500 -0.00020300 -0.00464300 0.00284500 -0.00020300 +P 5.32796376 0.14629498 13.09002411 T 1 -0.00250400 -0.00524700 0.00788900 -0.00250400 -0.00524700 0.00788900 +P 5.22516932 6.92906407 16.78625870 T 1 -0.00435300 0.00523300 0.02720300 -0.00435300 0.00523300 0.02720300 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.07280250 6.99987459 20.28002311 T 2 -0.44056800 0.23778200 1.27300800 -0.44056800 0.23778200 1.27300800 +O 4.75763132 7.54410712 21.70707723 T 2 0.88675800 -0.70852700 -1.50541200 0.88675800 -0.70852700 -1.50541200 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.5389667 energy=-518.5389667 pbc="T T T" +Zr 0.75595558 1.69006771 16.69417702 T 1 -0.00118500 -0.00136100 -0.00206900 -0.00118500 -0.00136100 -0.00206900 +Zr 9.69892209 12.39810593 16.79465660 T 1 -0.00172100 -0.00265500 0.00322600 -0.00172100 -0.00265500 0.00322600 +Zr 9.58472793 8.15981527 16.65642100 T 1 -0.00211800 -0.01167800 -0.01295600 -0.00211800 -0.01167800 -0.01295600 +Zr 0.66960335 5.71617411 20.58506601 T 1 -0.00569100 0.01279000 -0.00230300 -0.00569100 0.01279000 -0.00230300 +Sb 0.92697506 10.25530288 20.88307767 T 1 0.00402600 -0.00167000 0.00160400 0.00402600 -0.00167000 0.00160400 +Sb 9.83733067 3.48103303 13.20163713 T 1 0.00115300 -0.00064600 0.00046100 0.00115300 -0.00064600 0.00046100 +P 8.67911547 0.16334623 11.16081917 T 1 -0.00067200 -0.00056600 -0.00111300 -0.00067200 -0.00056600 -0.00111300 +P 8.52622883 6.96367150 14.79119976 T 1 0.01176300 -0.00324100 0.01395700 0.01176300 -0.00324100 0.01395700 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.06875658 1.67744178 14.76692241 T 1 -0.00192400 -0.00177000 0.00050200 -0.00192400 -0.00177000 0.00050200 +Zr 3.00723923 12.40090956 20.66369083 T 1 0.00114200 0.00020400 0.00106600 0.00114200 0.00020400 0.00106600 +Zr 3.30249585 8.15362081 20.71485463 T 1 -0.03644000 0.00287900 -0.02065800 -0.03644000 0.00287900 -0.02065800 +Zr 4.09478461 5.73060310 18.72080719 T 1 -0.00098500 0.01127600 0.00948600 -0.00098500 0.01127600 0.00948600 +Sb 4.23432183 10.32729455 18.87379085 T 1 0.00068900 0.00581400 0.00555500 0.00068900 0.00581400 0.00555500 +Sb 3.19162903 3.43334539 17.07430256 T 1 0.00191500 -0.00557800 -0.00381700 0.00191500 -0.00557800 -0.00381700 +P 1.98510680 0.15780177 15.01332361 T 1 0.00124300 -0.00222600 -0.00416900 0.00124300 -0.00222600 -0.00416900 +P 1.89080775 6.96432163 18.75313404 T 1 0.00126000 -0.00284500 0.01013600 0.00126000 -0.00284500 0.01013600 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.40502273 1.67748197 12.83792431 T 1 -0.00435600 -0.00151400 -0.00325100 -0.00435600 -0.00151400 -0.00325100 +Zr 6.37185915 12.40346891 18.71782417 T 1 0.00147800 -0.00263700 -0.00103900 0.00147800 -0.00263700 -0.00103900 +Zr 6.24150884 8.14002483 18.74391537 T 1 -0.00716400 -0.00816000 0.00463600 -0.00716400 -0.00816000 0.00463600 +Zr 7.45168224 5.73648218 16.69336694 T 1 0.00211300 0.00891100 -0.00703100 0.00211300 0.00891100 -0.00703100 +Sb 7.60676524 10.27889966 17.01218114 T 1 -0.00370500 0.00478400 -0.00179200 -0.00370500 0.00478400 -0.00179200 +Sb 6.49836452 3.48350287 15.11917934 T 1 -0.00593300 0.00262100 -0.00101400 -0.00593300 0.00262100 -0.00101400 +P 5.32835412 0.14667981 13.08869591 T 1 0.00134100 -0.00202700 -0.00211900 0.00134100 -0.00202700 -0.00211900 +P 5.22585756 6.92839661 16.78196301 T 1 0.00565800 -0.00633700 0.00265800 0.00565800 -0.00633700 0.00265800 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.12758578 6.96717238 20.10763436 T 2 0.00243000 -0.00477300 -0.01359000 0.00243000 -0.00477300 -0.01359000 +O 4.63734239 7.64265378 21.91556245 T 2 0.00708800 -0.02242400 0.01473500 0.00708800 -0.02242400 0.01473500 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.96903496 energy=-518.96903496 pbc="T T T" +Zr 0.75946870 1.69054279 16.69210819 T 1 0.00660200 -0.00502400 -0.01006400 0.00660200 -0.00502400 -0.01006400 +Zr 9.70182995 12.39453387 16.79426577 T 1 0.00810600 -0.00483800 0.00375500 0.00810600 -0.00483800 0.00375500 +Zr 9.57774416 8.16306092 16.66242107 T 1 -0.01964500 0.01392600 0.01885200 -0.01964500 0.01392600 0.01885200 +Zr 0.66730842 5.70711650 20.58004602 T 1 -0.00490100 -0.03607100 -0.01620900 -0.00490100 -0.03607100 -0.01620900 +Sb 0.92980977 10.24755256 20.87956962 T 1 0.01637400 -0.01989200 -0.01330200 0.01637400 -0.01989200 -0.01330200 +Sb 9.83073248 3.48408983 13.19767395 T 1 -0.02100100 0.00361400 -0.02317300 -0.02100100 0.00361400 -0.02317300 +P 8.68107323 0.16130339 11.16004415 T 1 0.00067600 -0.00970400 -0.00412700 0.00067600 -0.00970400 -0.00412700 +P 8.52911590 6.96337321 14.79396422 T 1 0.00878600 -0.00040400 0.00733500 0.00878600 -0.00040400 0.00733500 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.06926357 1.67644973 14.76484225 T 1 0.00112800 -0.00597500 -0.00529400 0.00112800 -0.00597500 -0.00529400 +Zr 3.01060111 12.39719154 20.66344627 T 1 0.01346800 -0.00284600 -0.00116800 0.01346800 -0.00284600 -0.00116800 +Zr 3.41002581 8.13496049 20.77513684 T 1 0.36572800 -0.06512200 0.21163400 0.36572800 -0.06512200 0.21163400 +Zr 4.09683646 5.70444988 18.69239131 T 1 0.01429200 -0.06897600 -0.07627800 0.01429200 -0.06897600 -0.07627800 +Sb 4.24628704 10.33121779 18.87746679 T 1 0.04571900 0.01577900 0.00888300 0.04571900 0.01577900 0.00888300 +Sb 3.19414879 3.41470629 17.06076256 T 1 0.00580800 -0.06572900 -0.05095800 0.00580800 -0.06572900 -0.05095800 +P 1.98395037 0.15661932 15.00921305 T 1 -0.00491000 -0.00769100 -0.01687200 -0.00491000 -0.00769100 -0.01687200 +P 1.89612929 6.96662475 18.76441340 T 1 0.01810000 0.00331700 0.03902000 0.01810000 0.00331700 0.03902000 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.40384505 1.67967198 12.83846356 T 1 -0.00924900 0.00402800 -0.00078400 -0.00924900 0.00402800 -0.00078400 +Zr 6.37203519 12.40515568 18.71875553 T 1 -0.00075900 0.00486600 0.00018300 -0.00075900 0.00486600 0.00018300 +Zr 6.26151874 8.13292276 18.73455392 T 1 0.05126000 -0.03618000 -0.00618500 0.05126000 -0.03618000 -0.00618500 +Zr 7.45236440 5.73121648 16.69272696 T 1 -0.00247100 -0.01700800 -0.00204600 -0.00247100 -0.01700800 -0.00204600 +Sb 7.60166223 10.28189346 16.99985463 T 1 -0.02219100 0.02263300 -0.04136200 -0.02219100 0.02263300 -0.04136200 +Sb 6.49900450 3.48266317 15.11505975 T 1 -0.00397000 -0.00618600 -0.01566400 -0.00397000 -0.00618600 -0.01566400 +P 5.33024883 0.14610320 13.08767388 T 1 0.00641500 -0.00540400 -0.00855900 0.00641500 -0.00540400 -0.00855900 +P 5.22908425 6.93289454 16.76903084 T 1 0.01085400 0.00586700 -0.03416400 0.01085400 0.00586700 -0.03416400 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.16306577 6.92383012 19.96638444 T 2 0.10736700 -0.13417800 -0.47811600 0.10736700 -0.13417800 -0.47811600 +O 4.47058191 7.77861853 22.18368258 T 2 -0.56653200 0.45631900 0.85972100 -0.56653200 0.45631900 0.85972100 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.42546449 energy=-519.42546449 pbc="T T T" +Zr 0.76105049 1.68523089 16.68508714 T 1 0.00177300 -0.00978000 -0.00726200 0.00177300 -0.00978000 -0.00726200 +Zr 9.70600064 12.38961630 16.79166504 T 1 0.00676900 -0.00616200 -0.00941100 0.00676900 -0.00616200 -0.00941100 +Zr 9.56922568 8.16452246 16.67251541 T 1 -0.01452500 -0.00065600 0.00709600 -0.01452500 -0.00065600 0.00709600 +Zr 0.66678081 5.69095825 20.56744376 T 1 -0.00477100 -0.01774200 -0.01769100 -0.00477100 -0.01774200 -0.01769100 +Sb 0.93834564 10.23136197 20.87446616 T 1 0.00764400 -0.02517100 -0.00959700 0.00764400 -0.02517100 -0.00959700 +Sb 9.82190273 3.48554109 13.18041630 T 1 -0.00754800 0.00722000 -0.02397800 -0.00754800 0.00722000 -0.02397800 +P 8.68425292 0.15674909 11.15737524 T 1 0.00488200 -0.00670500 -0.00615700 0.00488200 -0.00670500 -0.00615700 +P 8.53431511 6.96069232 14.79720407 T 1 0.01119900 -0.00098700 0.01461700 0.01119900 -0.00098700 0.01461700 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.07086257 1.67185705 14.75966657 T 1 0.00213300 -0.00436000 -0.00442300 0.00213300 -0.00436000 -0.00442300 +Zr 3.01661690 12.39330637 20.66068053 T 1 0.01179800 -0.01045400 -0.00620600 0.01179800 -0.01045400 -0.00620600 +Zr 3.49697981 8.12644355 20.84811062 T 1 0.11754600 -0.00909100 0.12692000 0.11754600 -0.00909100 0.12692000 +Zr 4.11382979 5.69043453 18.67203206 T 1 0.01900200 -0.00979600 -0.02533100 0.01900200 -0.00979600 -0.02533100 +Sb 4.27133298 10.32164557 18.89144065 T 1 0.02298000 -0.00973400 0.01366000 0.02298000 -0.00973400 0.01366000 +Sb 3.19616880 3.40510873 17.04585169 T 1 0.00246500 -0.01685600 -0.02007200 0.00246500 -0.01685600 -0.02007200 +P 1.98469508 0.15084966 15.00225582 T 1 0.00388600 -0.00760000 -0.01293500 0.00388600 -0.00760000 -0.01293500 +P 1.91728091 6.97634990 18.78681241 T 1 0.00979300 -0.01521700 0.01582900 0.00979300 -0.01521700 0.01582900 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.40111814 1.67874142 12.83576790 T 1 -0.00644700 -0.00579900 0.00096400 -0.00644700 -0.00579900 0.00096400 +Zr 6.37521550 12.40805867 18.71766677 T 1 0.00566200 0.00034400 0.00074500 0.00566200 0.00034400 0.00074500 +Zr 6.28632747 8.11813237 18.72960597 T 1 0.01199700 -0.04046800 0.00586300 0.01199700 -0.04046800 0.00586300 +Zr 7.45348116 5.72688749 16.69313266 T 1 -0.00003200 -0.00063900 -0.00663400 -0.00003200 -0.00063900 -0.00663400 +Sb 7.59385194 10.28333680 16.98613117 T 1 -0.01624700 0.00673100 -0.01972900 -0.01624700 0.00673100 -0.01972900 +Sb 6.49909999 3.48060390 15.10839901 T 1 -0.00629800 -0.00248200 -0.00910000 -0.00629800 -0.00248200 -0.00910000 +P 5.33311445 0.14334433 13.08513611 T 1 0.00270600 -0.00622000 -0.00810000 0.00270600 -0.00622000 -0.00810000 +P 5.23236524 6.93848005 16.76152217 T 1 0.01309100 0.00080600 0.00603500 0.01309100 0.00080600 0.00603500 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.17388916 6.91224833 19.95431754 T 2 0.03558400 -0.00209600 -0.02880800 0.03558400 -0.00209600 -0.02880800 +O 4.18159021 7.94934584 22.48993611 T 2 -0.39669900 0.24524100 0.38745000 -0.39669900 0.24524100 0.38745000 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.68420117 energy=-519.68420117 pbc="T T T" +Zr 0.76890321 1.68351299 16.67880267 T 1 0.00795900 0.00311200 0.00067200 0.00795900 0.00311200 0.00067200 +Zr 9.70976845 12.39214206 16.78972919 T 1 0.00259900 -0.00287600 -0.00273600 0.00259900 -0.00287600 -0.00273600 +Zr 9.57875489 8.17150907 16.67933558 T 1 0.00072300 -0.00839500 0.00049100 0.00072300 -0.00839500 0.00049100 +Zr 0.65895622 5.66496253 20.56368817 T 1 -0.01007300 -0.01239600 -0.00732100 -0.01007300 -0.01239600 -0.00732100 +Sb 0.91612209 10.25109625 20.84877416 T 1 -0.00586800 0.00748700 -0.00534200 -0.00586800 0.00748700 -0.00534200 +Sb 9.81133061 3.48912758 13.16050315 T 1 -0.00841300 0.00827400 -0.00964300 -0.00841300 0.00827400 -0.00964300 +P 8.69184544 0.15868168 11.15774116 T 1 0.00238600 -0.00067700 0.00285700 0.00238600 -0.00067700 0.00285700 +P 8.54140573 6.96075797 14.80289014 T 1 0.00701700 -0.00086800 0.01746000 0.00701700 -0.00086800 0.01746000 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.07401084 1.67359525 14.76127930 T 1 0.00054500 -0.00368200 -0.00141700 0.00054500 -0.00368200 -0.00141700 +Zr 3.02186137 12.39186593 20.65557051 T 1 -0.00178600 -0.00563900 -0.00123800 -0.00178600 -0.00563900 -0.00123800 +Zr 3.43170276 8.16652835 20.83024678 T 1 -0.04804000 0.01554200 0.00021800 -0.04804000 0.01554200 0.00021800 +Zr 4.15017982 5.69884878 18.69534616 T 1 0.01852600 0.00825400 -0.00041100 0.01852600 0.00825400 -0.00041100 +Sb 4.28666132 10.32953237 18.88026580 T 1 0.00657600 0.00031600 0.00551300 0.00657600 0.00031600 0.00551300 +Sb 3.20182389 3.41251749 17.05474601 T 1 0.00773200 -0.00186000 0.00133000 0.00773200 -0.00186000 0.00133000 +P 1.99020785 0.14770314 14.99724295 T 1 0.00245800 -0.00199300 -0.00123400 0.00245800 -0.00199300 -0.00123400 +P 1.93431347 6.96742287 18.80103256 T 1 0.00544900 -0.01366800 0.00659900 0.00544900 -0.01366800 0.00659900 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.39749079 1.67721018 12.83540917 T 1 -0.00121200 0.00341800 0.00500100 -0.00121200 0.00341800 0.00500100 +Zr 6.38345334 12.41518019 18.71614250 T 1 0.00254900 -0.01024200 0.00034400 0.00254900 -0.01024200 0.00034400 +Zr 6.28844379 8.12153704 18.75512723 T 1 -0.01579000 -0.01164900 0.00758000 -0.01579000 -0.01164900 0.00758000 +Zr 7.46012644 5.72999652 16.69932800 T 1 -0.00153400 0.00513000 -0.00166400 -0.00153400 0.00513000 -0.00166400 +Sb 7.59348511 10.27903279 16.98404124 T 1 0.00003900 -0.00225700 -0.00182900 0.00003900 -0.00225700 -0.00182900 +Sb 6.50156178 3.48179013 15.10812938 T 1 0.00000100 0.00804100 0.00330400 0.00000100 0.00804100 0.00330400 +P 5.33416201 0.14290484 13.08482254 T 1 0.00168500 -0.00450100 -0.00325900 0.00168500 -0.00450100 -0.00325900 +P 5.23942007 6.94330614 16.77186240 T 1 0.00638100 0.00332300 0.01214900 0.00638100 0.00332300 0.01214900 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.14812274 6.95751504 20.01530347 T 2 -0.00983800 0.01127500 0.00806600 -0.00983800 0.01127500 0.00806600 +O 3.57437239 7.99204348 22.62077100 T 2 -0.34575500 0.00116600 0.07129100 -0.34575500 0.00116600 0.07129100 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-520.09352549 energy=-520.09352549 pbc="T T T" +Zr 0.77084045 1.69047919 16.68430310 T 1 0.00487000 0.00869700 0.00408200 0.00487000 0.00869700 0.00408200 +Zr 9.71209813 12.40013886 16.79102754 T 1 0.00009100 0.00427800 0.00200000 0.00009100 0.00427800 0.00200000 +Zr 9.67485618 8.17144533 16.66547751 T 1 0.10439000 -0.01298400 -0.01299900 0.10439000 -0.01298400 -0.01299900 +Zr 0.69090360 5.68083472 20.58210051 T 1 0.03426000 0.00616900 0.01280600 0.03426000 0.00616900 0.01280600 +Sb 0.89659117 10.28789441 20.80632209 T 1 -0.02714000 0.03935100 -0.03572200 -0.02714000 0.03935100 -0.03572200 +Sb 9.81557757 3.50190730 13.17476909 T 1 0.00926800 0.01995200 0.01239100 0.00926800 0.01995200 0.01239100 +P 8.69555956 0.16452028 11.16155841 T 1 0.00279200 0.00773700 0.00686700 0.00279200 0.00773700 0.00686700 +P 8.55547865 6.96329211 14.81476522 T 1 0.01538800 0.00112300 0.01976100 0.01538800 0.00112300 0.01976100 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.07651629 1.67669643 14.76257467 T 1 0.00350400 0.00118100 -0.00268300 0.00350400 0.00118100 -0.00268300 +Zr 3.02401041 12.39606615 20.65250549 T 1 0.00038900 0.00464600 -0.00166800 0.00038900 0.00464600 -0.00166800 +Zr 3.33050586 8.16783350 20.75543547 T 1 -0.11573300 -0.00277900 -0.10383600 -0.11573300 -0.00277900 -0.10383600 +Zr 4.17393135 5.70147462 18.70364744 T 1 0.02317500 0.00874600 0.00737100 0.02317500 0.00874600 0.00737100 +Sb 4.28749608 10.34230828 18.86652752 T 1 0.00759300 0.00150200 -0.01434800 0.00759300 0.00150200 -0.01434800 +Sb 3.20355786 3.41751576 17.06402030 T 1 0.00406000 0.00086900 0.00383300 0.00406000 0.00086900 0.00383300 +P 1.99431423 0.14992542 15.00032503 T 1 0.00503900 -0.00177800 0.00215100 0.00503900 -0.00177800 0.00215100 +P 1.94528570 6.95587601 18.79056290 T 1 0.00352300 -0.01586700 -0.01169200 0.00352300 -0.01586700 -0.01169200 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.39958814 1.68109178 12.83906610 T 1 -0.00054000 0.00534600 0.00409400 -0.00054000 0.00534600 0.00409400 +Zr 6.39175840 12.41393646 18.71205941 T 1 0.01092500 -0.01055200 -0.00362600 0.01092500 -0.01055200 -0.00362600 +Zr 6.27363685 8.13380657 18.77297150 T 1 -0.02418100 0.01029300 0.01737200 -0.02418100 0.01029300 0.01737200 +Zr 7.47313665 5.73808905 16.70690189 T 1 0.01306500 0.00711100 0.00850600 0.01306500 0.00711100 0.00850600 +Sb 7.62393620 10.25829003 16.99267819 T 1 0.03574000 -0.02477700 0.00827300 0.03574000 -0.02477700 0.00827300 +Sb 6.50797185 3.48757031 15.11296595 T 1 0.00278600 0.00323800 0.00278600 0.00278600 0.00323800 0.00278600 +P 5.33914911 0.14431151 13.08488075 T 1 0.00410900 -0.00632100 -0.00731800 0.00410900 -0.00632100 -0.00731800 +P 5.24771456 6.94725617 16.77758436 T 1 0.00596900 0.00679300 0.00705200 0.00596900 0.00679300 0.00705200 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.10600526 6.99188053 20.05414697 T 2 -0.05971100 0.02195700 0.03377700 -0.05971100 0.02195700 0.03377700 +O 2.90870286 7.78319494 22.51369981 T 2 -0.79099800 -0.27396500 -0.09882600 -0.79099800 -0.27396500 -0.09882600 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-521.18983964 energy=-521.18983964 pbc="T T T" +Zr 0.76536134 1.69360141 16.69131009 T 1 -0.01145400 0.00535300 0.01345700 -0.01145400 0.00535300 0.01345700 +Zr 9.70464359 12.40206859 16.79393132 T 1 -0.01744300 0.00349900 0.00956700 -0.01744300 0.00349900 0.00956700 +Zr 9.96907349 8.13913925 16.62477632 T 1 0.80473100 -0.09560900 -0.10290400 0.80473100 -0.09560900 -0.10290400 +Zr 0.74621916 5.72486437 20.59630525 T 1 0.15074400 0.10050100 0.03743300 0.15074400 0.10050100 0.03743300 +Sb 0.89079762 10.33217681 20.75027978 T 1 -0.01455300 0.13111900 -0.14112900 -0.01455300 0.13111900 -0.14112900 +Sb 9.82346995 3.50903931 13.19277055 T 1 0.03070600 0.02762800 0.04285200 0.03070600 0.02762800 0.04285200 +P 8.69235932 0.16853701 11.16272618 T 1 -0.00916800 0.01579200 0.00134400 -0.00916800 0.01579200 0.00134400 +P 8.57501334 6.97569969 14.84454016 T 1 0.05016600 0.02684300 0.07686700 0.05016600 0.02684300 0.07686700 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.07277340 1.67610922 14.76332069 T 1 -0.00368900 -0.00019300 -0.00539300 -0.00368900 -0.00019300 -0.00539300 +Zr 3.02728692 12.40443298 20.65211846 T 1 0.00569100 0.02401400 -0.01133600 0.00569100 0.02401400 -0.01133600 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4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.40599325 1.68398929 12.83994766 T 1 0.01027700 0.00386100 -0.00189300 0.01027700 0.00386100 -0.00189300 +Zr 6.39753972 12.40355292 18.70542876 T 1 0.01820100 -0.03536700 -0.01158600 0.01820100 -0.03536700 -0.01158600 +Zr 6.24257590 8.14258286 18.79236300 T 1 -0.08885000 0.02768700 0.04757000 -0.08885000 0.02768700 0.04757000 +Zr 7.47407718 5.73394598 16.70321473 T 1 0.00591400 -0.01207100 -0.00565400 0.00591400 -0.01207100 -0.00565400 +Sb 7.67216560 10.22307441 17.01815559 T 1 0.13534200 -0.10972700 0.06244700 0.13534200 -0.10972700 0.06244700 +Sb 6.50863284 3.49325676 15.11525077 T 1 -0.00585700 0.00719600 0.00402100 -0.00585700 0.00719600 0.00402100 +P 5.34496375 0.14489611 13.08329810 T 1 0.01050200 -0.00452700 -0.00460000 0.01050200 -0.00452700 -0.00460000 +P 5.25249748 6.94914513 16.78359768 T 1 0.00600400 0.01384700 0.02307900 0.00600400 0.01384700 0.02307900 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 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0.00000000 +C 5.04463644 7.02406401 20.10710128 T 2 -0.16703200 0.06936000 0.14309500 -0.16703200 0.06936000 0.14309500 +O 2.28247576 7.65162573 22.36909918 T 2 -1.77662600 -0.41710600 -0.40449200 -1.77662600 -0.41710600 -0.40449200 +74 +Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-522.35585774 energy=-522.35585774 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-522.36081158 pbc="T T T" +Zr 0.72491695 1.67357714 16.69598684 T 1 -0.00664300 -0.01003500 -0.00470400 -0.00664300 -0.01003500 -0.00470400 0.00000000 +Zr 9.66976559 12.37902983 16.79814042 T 1 0.00099200 0.00427700 0.02215000 0.00099200 0.00427700 0.02215000 0.00000000 +Zr 9.84789306 8.11639281 16.57872210 T 1 -0.00040100 -0.00497800 0.00244800 -0.00040100 -0.00497800 0.00244800 0.00000000 +Zr 0.74222871 5.76772531 20.60612985 T 1 -0.01744700 0.01863700 -0.02839800 -0.01744700 0.01863700 -0.02839800 0.00000000 +Sb 0.88398252 10.31938143 20.76336536 T 1 -0.01161500 0.01243100 0.00954400 -0.01161500 0.01243100 0.00954400 0.00000000 +Sb 9.85094266 3.45999911 13.23056412 T 1 0.00257800 0.01178700 -0.00137400 0.00257800 0.01178700 -0.00137400 0.00000000 +P 8.65836501 0.14748598 11.15898216 T 1 -0.01169600 0.00095300 -0.00880700 -0.01169600 0.00095300 -0.00880700 0.00000000 +P 8.54154991 6.94844149 14.81646948 T 1 0.00270900 0.01051100 0.01701000 0.00270900 0.01051100 0.01701000 0.00000000 +Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.03494300 -0.17280300 -0.06289300 0.00000000 +Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.25575500 -0.21717900 0.48559400 0.00000000 +Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 -0.06008200 0.32016800 -0.16228800 0.00000000 +Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 -0.01279600 -0.53794600 -0.02871400 0.00000000 +Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.01967200 0.37960100 -0.06169100 0.00000000 +Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.03592000 0.00526000 0.02378000 0.00000000 +P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 -0.29432500 0.23952100 -0.46520100 0.00000000 +P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.05993900 -0.02665400 -0.01656900 0.00000000 +Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.58868300 -0.46930200 0.99979500 0.00000000 +Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.42629900 -1.00862000 0.76152400 0.00000000 +Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.29017700 0.00861900 -0.56605500 0.00000000 +Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.29229700 0.67288200 -0.51431800 0.00000000 +Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.08969200 0.55246700 -0.19881200 0.00000000 +Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 -0.27911700 0.15172100 -0.49694600 0.00000000 +P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 -0.45297300 0.47002900 -0.79568900 0.00000000 +P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.41674700 -0.39262800 0.79046200 0.00000000 +Zr 4.04623156 1.66302749 14.76333357 T 1 0.01217400 0.00252200 0.00537100 0.01217400 0.00252200 0.00537100 0.00000000 +Zr 3.01099055 12.41559862 20.66082540 T 1 -0.01203100 0.01431600 0.02120800 -0.01203100 0.01431600 0.02120800 0.00000000 +Zr 3.06092321 8.06208934 20.61803719 T 1 -0.04265800 0.01704200 0.00752400 -0.04265800 0.01704200 0.00752400 0.00000000 +Zr 4.11946861 5.69360454 18.69788477 T 1 -0.00138400 0.03218600 0.00257700 -0.00138400 0.03218600 0.00257700 0.00000000 +Sb 4.17271571 10.30732057 18.90278919 T 1 0.00729000 -0.03266800 -0.00087600 0.00729000 -0.03266800 -0.00087600 0.00000000 +Sb 3.15735416 3.41786065 17.06919147 T 1 0.01359700 0.03142700 0.02592200 0.01359700 0.03142700 0.02592200 0.00000000 +P 1.96524065 0.13368333 15.01949181 T 1 0.00518300 0.00690100 0.00193200 0.00518300 0.00690100 0.00193200 0.00000000 +P 1.89492649 6.92395305 18.69419599 T 1 -0.00021000 0.00530400 0.01635400 -0.00021000 0.00530400 0.01635400 0.00000000 +Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.03413400 -0.16551300 -0.07164600 0.00000000 +Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.28741300 -0.25998000 0.48553200 0.00000000 +Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.11473600 0.29846000 -0.18862400 0.00000000 +Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.07803900 -0.40752300 0.16735100 0.00000000 +Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.03508000 0.34345900 -0.01216900 0.00000000 +Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.01030800 0.00908300 0.01484800 0.00000000 +P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.29540200 0.25689100 -0.49499100 0.00000000 +P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00328100 -0.06177600 0.03957500 0.00000000 +Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.57674600 -0.46781500 0.99139200 0.00000000 +Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.40367800 -1.00658900 0.72639500 0.00000000 +Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.34495200 -0.03926000 -0.53494600 0.00000000 +Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.35603600 0.68404600 -0.57143700 0.00000000 +Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.08181900 0.58882700 -0.18453600 0.00000000 +Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26262000 0.13890700 -0.48603800 0.00000000 +P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.46894900 0.46946000 -0.79622200 0.00000000 +P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.47363800 -0.39195400 0.75548900 0.00000000 +Zr 7.40957959 1.67706591 12.83309831 T 1 -0.01057600 -0.01084300 0.00988300 -0.01057600 -0.01084300 0.00988300 0.00000000 +Zr 6.36176029 12.38201538 18.71419377 T 1 0.01324100 -0.00092300 0.01703600 0.01324100 -0.00092300 0.01703600 0.00000000 +Zr 6.10063872 8.13909250 18.86015028 T 1 -0.01596000 0.03137900 -0.02342000 -0.01596000 0.03137900 -0.02342000 0.00000000 +Zr 7.40773355 5.72148836 16.68325894 T 1 -0.00716400 0.00018000 -0.00042000 -0.00716400 0.00018000 -0.00042000 0.00000000 +Sb 7.63861107 10.19740414 17.10519893 T 1 -0.00803900 0.00513000 0.00666100 -0.00803900 0.00513000 0.00666100 0.00000000 +Sb 6.48492742 3.48176693 15.09741804 T 1 -0.01082800 0.02496700 0.01757800 -0.01082800 0.02496700 0.01757800 0.00000000 +P 5.33355809 0.14049416 13.08730226 T 1 -0.00383600 0.01099900 -0.00031300 -0.00383600 0.01099900 -0.00031300 0.00000000 +P 5.22505520 6.95567155 16.79347207 T 1 0.02251700 0.01893000 -0.00427700 0.02251700 0.01893000 -0.00427700 0.00000000 +Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.06399100 -0.16196100 -0.08649500 0.00000000 +Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.33174000 -0.34633900 0.56219200 0.00000000 +Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.12682400 0.32726900 0.12786600 0.00000000 +Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.16350500 -0.49287600 0.17093800 0.00000000 +Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.02213400 0.36136300 0.01197900 0.00000000 +Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00459000 -0.00598200 -0.02176600 0.00000000 +P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.25818700 0.21869700 -0.47623500 0.00000000 +P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.04994700 0.03316800 0.03980900 0.00000000 +Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.56918000 -0.46211200 0.99974600 0.00000000 +Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.43604800 -1.02383200 0.72828700 0.00000000 +Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.33002000 -0.05811700 -0.52481000 0.00000000 +Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.34931100 0.67514000 -0.60863900 0.00000000 +Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.09992600 0.57339800 -0.17632900 0.00000000 +Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.26424600 0.15503900 -0.48547000 0.00000000 +P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 -0.42079800 0.45625200 -0.71972700 0.00000000 +P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.45145400 -0.40507800 0.76461400 0.00000000 +C 4.87652439 7.01351997 20.18238436 T 2 0.00657500 -0.01598100 0.03059400 0.00657500 -0.01598100 0.03059400 0.00000000 +O 1.63951357 7.08331704 22.03915156 T 2 -0.01795500 0.00765900 0.02088500 -0.01795500 0.00765900 0.02088500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz new file mode 100644 index 000000000..4e2cb9dfe --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz @@ -0,0 +1,680 @@ +66 +Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-339.81360917 energy=-339.81360917 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-339.80563187 pbc="T T T" +K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.00438800 -0.02554000 -0.33080600 0.00000000 +K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00298400 -0.00826800 -0.07605400 0.00000000 +Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.03830900 -0.11181900 -0.20917700 0.00000000 +Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00320700 0.70983500 1.15684000 0.00000000 +Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.01051400 -0.76453200 1.01515800 0.00000000 +Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.30797710 0.57794256 13.96500688 T 1 0.00677600 0.00253800 0.00282700 0.00677600 0.00253800 0.00282700 +Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.25040987 8.79159085 14.79883438 T 1 0.01851100 0.00381200 0.01814500 0.01851100 0.00381200 0.01814500 +Mo 4.41226751 8.52339209 14.84961527 T 1 -0.01825800 0.02691700 0.00740100 -0.01825800 0.02691700 0.00740100 +W 0.61937127 10.09279900 13.08552172 T 1 0.00463600 0.00653700 -0.00007800 0.00463600 0.00653700 -0.00007800 +W 0.60649732 1.91415009 13.08567496 T 1 0.00607100 -0.00490600 -0.00071100 0.00607100 -0.00490600 -0.00071100 +W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.27058171 5.97525848 13.99047187 T 1 -0.02343000 0.02016200 -0.01200400 -0.02343000 0.02016200 -0.01200400 +Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.01156600 -0.00186300 +C 6.23540602 4.75279372 16.25804736 T 2 -0.00233700 0.01562000 -0.00813400 -0.00233700 0.01562000 -0.00813400 +H 6.52111342 5.29422246 17.17397504 T 2 0.00047800 0.00816200 0.00884900 0.00047800 0.00816200 0.00884900 +O 4.72833086 6.53344072 15.69516909 T 2 0.00664300 -0.00649700 -0.00576800 0.00664300 -0.00649700 -0.00576800 +O 6.01446508 3.37637373 16.43019727 T 2 -0.00507500 -0.01336900 0.00418400 -0.00507500 -0.01336900 0.00418400 +53 +Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-497.4607948 energy=-497.4607948 pbc="T T T" +Zr 8.70561450 0.60324065 13.94758233 T 1 0.00344700 -0.00671300 -0.00581900 0.00344700 -0.00671300 -0.00581900 +Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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8.68177279 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.63261201 5.98274373 13.99504341 T 1 -0.01838500 -0.00783000 0.01798200 -0.01838500 -0.00783000 0.01798200 +Zr 5.98687460 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 5.98687460 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.68177279 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 10.02922209 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.33432373 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.54490411 3.32711315 14.88486630 T 1 -0.01758400 -0.01527800 0.00263700 -0.01758400 -0.01527800 0.00263700 +Mo 9.78650874 3.30481490 14.89127549 T 1 0.01402100 -0.00472000 -0.00660400 0.01402100 -0.00472000 -0.00660400 +W 5.95871927 4.67855121 13.06177210 T 1 -0.00472900 -0.00179200 -0.00992100 -0.00472900 -0.00179200 -0.00992100 +W 6.01753807 7.39098791 13.01062065 T 1 -0.00169300 -0.01249800 0.01045200 -0.00169300 -0.01249800 0.01045200 +W 8.68177279 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.30438038 0.59296390 13.95334517 T 1 0.00348100 0.00264900 -0.00046500 0.00348100 0.00264900 -0.00046500 +Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.24975294 8.77482246 14.80519273 T 1 0.00771500 -0.00195700 0.00726500 0.00771500 -0.00195700 0.00726500 +Mo 4.36647619 8.53614871 14.86471528 T 1 -0.01975000 0.01473500 0.00476500 -0.01975000 0.01473500 0.00476500 +W 0.61131061 10.09322067 13.07683885 T 1 -0.00170000 0.00157300 -0.00137700 -0.00170000 0.00157300 -0.00137700 +W 0.60367219 1.92816355 13.09159081 T 1 0.00126500 0.00108700 -0.00088900 0.00126500 0.00108700 -0.00088900 +W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.30037390 5.92541921 14.02544961 T 1 -0.00620200 -0.00120400 0.00099900 -0.00620200 -0.00120400 0.00099900 +Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.15483758 3.27551728 14.85660957 T 1 0.01393600 -0.00380000 0.00690300 0.01393600 -0.00380000 0.00690300 +Mo 4.45374227 3.18929305 14.88526304 T 1 -0.00456400 0.00066900 -0.00136100 -0.00456400 0.00066900 -0.00136100 +W 0.57992551 4.65270390 13.08885541 T 1 -0.00267500 0.00563100 0.00172700 -0.00267500 0.00563100 0.00172700 +W 0.58900942 7.32142519 13.06506466 T 1 -0.00351000 -0.00268500 0.00255300 -0.00351000 -0.00268500 0.00255300 +W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.49695067 5.50162311 15.15408515 T 2 0.03587200 0.06215000 -0.03516300 0.03587200 0.06215000 -0.03516300 +C 6.33247960 4.81759868 16.16411057 T 2 0.05398900 0.02896400 -0.05901700 0.05398900 0.02896400 -0.05901700 +H 6.63209255 5.36647098 17.07330064 T 2 0.05048000 0.02830400 -0.05338500 0.05048000 0.02830400 -0.05338500 +O 4.69987162 6.54296606 15.68523114 T 2 -0.01395900 -0.00770500 -0.00856400 -0.01395900 -0.00770500 -0.00856400 +O 6.00889510 3.46232237 16.41855014 T 2 -0.00704800 0.04434800 -0.00715500 -0.00704800 0.04434800 -0.00715500 +53 +Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-497.55581644 energy=-497.55581644 pbc="T T T" +Zr 8.70846820 0.59891693 13.94199281 T 1 0.00296200 -0.00412100 -0.00759900 0.00296200 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9.81748150 3.28494712 14.87063035 T 1 0.04233000 -0.02702100 -0.02519200 0.04233000 -0.02702100 -0.02519200 +W 5.95135540 4.66248164 13.04960859 T 1 -0.01302800 -0.02335700 -0.00973100 -0.01302800 -0.02335700 -0.00973100 +W 6.01332252 7.36010354 13.05281660 T 1 -0.00636400 -0.04438400 0.05745900 -0.00636400 -0.04438400 0.05745900 +W 8.68177279 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.30555213 0.58847951 13.94745171 T 1 0.00046300 -0.00430100 -0.00822500 0.00046300 -0.00430100 -0.00822500 +Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 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F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.17826019 3.26732943 14.87071261 T 1 0.02974900 -0.01601300 0.02237900 0.02974900 -0.01601300 0.02237900 +Mo 4.43649618 3.18081844 14.87659541 T 1 -0.02115400 -0.01278100 -0.01400100 -0.02115400 -0.01278100 -0.01400100 +W 0.57691697 4.65685745 13.08878935 T 1 -0.00604600 0.00235100 0.00322600 -0.00604600 0.00235100 0.00322600 +W 0.58550108 7.31801946 13.06734270 T 1 -0.00512500 -0.00680700 0.00270200 -0.00512500 -0.00680700 0.00270200 +W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.59097429 5.65536357 15.08022296 T 2 0.12273100 0.21953100 -0.11510600 0.12273100 0.21953100 -0.11510600 +C 6.42011566 4.90043406 16.07296269 T 2 0.11815100 0.11211600 -0.11050600 0.11815100 0.11211600 -0.11050600 +H 6.73240126 5.42858968 16.99221307 T 2 0.13734500 0.07814500 -0.12173000 0.13734500 0.07814500 -0.12173000 +O 4.65528829 6.54915719 15.68712253 T 2 -0.05688000 -0.00019000 -0.00084300 -0.05688000 -0.00019000 -0.00084300 +O 5.98332514 3.57844026 16.39023614 T 2 -0.02398800 0.17912300 -0.04482700 -0.02398800 0.17912300 -0.04482700 +53 +Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-497.75585222 energy=-497.75585222 pbc="T T T" +Zr 8.70310578 0.59561617 13.94004196 T 1 -0.00911500 -0.00542800 -0.00344400 -0.00911500 -0.00542800 -0.00344400 +Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 5.98687460 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.68177279 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 10.02922209 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.33432373 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.70242292 8.77521146 14.88682733 T 1 0.01447800 -0.01907700 0.00968900 0.01447800 -0.01907700 0.00968900 +Mo 9.68542224 8.70248971 14.87559843 T 1 -0.00543000 -0.00829800 0.00583900 -0.00543000 -0.00829800 0.00583900 +W 5.96769716 10.06324825 13.08480878 T 1 -0.00031900 -0.02336300 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3.31292122 5.90966873 14.04146796 T 1 0.02138700 -0.02081600 0.02011500 0.02138700 -0.02081600 0.02011500 +Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.18656522 3.26596534 14.87781778 T 1 0.01742900 -0.00646200 0.01062800 0.01742900 -0.00646200 0.01062800 +Mo 4.42846671 3.16498825 14.86889346 T 1 -0.02539000 -0.02930700 -0.01468800 -0.02539000 -0.02930700 -0.01468800 +W 0.57700984 4.66091011 13.08714615 T 1 0.00019700 0.01019300 -0.00327700 0.00019700 0.01019300 -0.00327700 +W 0.58618073 7.31766666 13.06975948 T 1 -0.00093800 -0.00383700 0.00543300 -0.00093800 -0.00383700 0.00543300 +W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.67625492 5.83991159 15.02374295 T 2 0.16657100 0.34667300 -0.10887100 0.16657100 0.34667300 -0.10887100 +C 6.47734770 4.99506691 15.98745303 T 2 0.10642100 0.19205900 -0.16350100 0.10642100 0.19205900 -0.16350100 +H 6.82385050 5.48792390 16.91502461 T 2 0.18217900 0.12129700 -0.13874600 0.18217900 0.12129700 -0.13874600 +O 4.60957087 6.55801987 15.69462665 T 2 -0.09883100 0.01092300 0.01766400 -0.09883100 0.01092300 0.01766400 +O 5.95856290 3.70396213 16.34370567 T 2 -0.06043200 0.24176000 -0.08527200 -0.06043200 0.24176000 -0.08527200 +53 +Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-497.94886063 energy=-497.94886063 pbc="T T T" +Zr 8.69083087 0.59222899 13.94255809 T 1 -0.01988300 -0.00242100 0.00219700 -0.01988300 -0.00242100 0.00219700 +Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 5.98687460 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.68177279 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 10.02922209 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.33432373 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.70541169 8.76323650 14.88738740 T 1 0.00349000 -0.02046800 0.00204600 0.00349000 -0.02046800 0.00204600 +Mo 9.68607804 8.70151605 14.87741455 T 1 -0.00065400 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0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.33432373 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.46156666 3.36941771 14.84813360 T 1 -0.04053700 0.04931900 -0.03116600 -0.04053700 0.04931900 -0.03116600 +Mo 9.87788887 3.20035092 14.82795796 T 1 0.04754300 -0.07251300 -0.02758100 0.04754300 -0.07251300 -0.02758100 +W 5.95084237 4.62791854 13.02313775 T 1 0.00437500 -0.01724300 -0.01808800 0.00437500 -0.01724300 -0.01808800 +W 6.01784043 7.31871437 13.11538146 T 1 0.00253800 -0.01574500 0.02637200 0.00253800 -0.01574500 0.02637200 +W 8.68177279 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29511422 0.58444706 13.93964195 T 1 -0.01167500 -0.00085500 -0.00481600 -0.01167500 -0.00085500 -0.00481600 +Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.25876473 8.75079902 14.83919924 T 1 -0.00174600 -0.01107300 0.01913000 -0.00174600 -0.01107300 0.01913000 +Mo 4.28030403 8.57773754 14.91873924 T 1 -0.04214900 0.03254000 0.02186800 -0.04214900 0.03254000 0.02186800 +W 0.59374531 10.09421940 13.05749191 T 1 -0.01213400 0.00127300 -0.00887700 -0.01213400 0.00127300 -0.00887700 +W 0.59756825 1.94002405 13.09547006 T 1 -0.00188600 0.00554100 -0.00025300 -0.00188600 0.00554100 -0.00025300 +W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.32550308 5.91272114 14.04609267 T 1 0.01572200 -0.00323200 0.00345000 0.01572200 -0.00323200 0.00345000 +Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.19514620 3.26841032 14.88273547 T 1 0.01458400 0.00152600 0.00967800 0.01458400 0.00152600 0.00967800 +Mo 4.42338013 3.17498095 14.86633425 T 1 -0.00770400 0.00955500 -0.01016600 -0.00770400 0.00955500 -0.01016600 +W 0.57954167 4.66511442 13.08507023 T 1 0.00569700 0.00752000 -0.00557900 0.00569700 0.00752000 -0.00557900 +W 0.59024318 7.32011514 13.07151009 T 1 0.00491500 0.00225100 0.00188600 0.00491500 0.00225100 0.00188600 +W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.72123651 6.00742070 14.99026418 T 2 0.06665800 0.23986200 -0.04848600 0.06665800 0.23986200 -0.04848600 +C 6.52142155 5.10466220 15.90623629 T 2 0.07396300 0.15684900 -0.10445200 0.07396300 0.15684900 -0.10445200 +H 6.92710642 5.57432328 16.82362158 T 2 0.14579000 0.12275300 -0.13023100 0.14579000 0.12275300 -0.13023100 +O 4.58595589 6.58090572 15.70558187 T 2 -0.05454200 0.03689500 0.02907900 -0.05454200 0.03689500 0.02907900 +O 5.94493252 3.84831264 16.29487208 T 2 -0.01506700 0.22273700 -0.08118200 -0.01506700 0.22273700 -0.08118200 +53 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14.88202535 T 1 0.00132800 -0.00820000 0.00194400 0.00132800 -0.00820000 0.00194400 +Mo 9.68643763 8.70867787 14.87661026 T 1 0.00299000 0.00340400 0.00053900 0.00299000 0.00340400 0.00053900 +W 5.96282211 10.07747550 13.09466453 T 1 -0.00043500 0.00245900 0.00156100 -0.00043500 0.00245900 0.00156100 +W 5.99649910 1.92288101 13.05964089 T 1 -0.00479000 -0.00015100 -0.00195500 -0.00479000 -0.00015100 -0.00195500 +W 8.68177279 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.68177279 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.65113683 5.95948524 13.98054237 T 1 0.01088100 0.00082100 -0.01534100 0.01088100 0.00082100 -0.01534100 +Zr 5.98687460 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 5.98687460 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 8.68177279 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 10.02922209 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.33432373 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.44765897 3.40937141 14.83080873 T 1 -0.00665700 0.03318300 -0.01326100 -0.00665700 0.03318300 -0.01326100 +Mo 9.90730225 3.17217404 14.81167158 T 1 0.01072400 -0.03027100 -0.01042600 0.01072400 -0.03027100 -0.01042600 +W 5.95638151 4.63813817 13.01282025 T 1 0.00193000 0.00309600 0.00417800 0.00193000 0.00309600 0.00417800 +W 6.01640122 7.34073757 13.10430662 T 1 0.00263400 0.01143400 0.00016600 0.00263400 0.01143400 0.00016600 +W 8.68177279 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.28880981 0.60455671 13.93969541 T 1 -0.00409900 0.00808900 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0.00422200 0.00850100 -0.00176500 +W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.33919381 5.94041793 14.04679635 T 1 0.00190400 0.00784100 0.00223500 0.00190400 0.00784100 0.00223500 +Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 2.21871685 3.29091512 14.89159804 T 1 0.00769800 0.00078700 0.00785000 0.00769800 0.00078700 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5.97655274 3.99051823 16.26129228 T 2 0.02385200 0.07225900 -0.04786800 0.02385200 0.07225900 -0.04786800 +53 +Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-499.80769181 energy=-499.80769181 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-499.82349517 pbc="T T T" +Zr 8.71825977 0.54063664 13.96190610 T 1 0.00232300 -0.00034000 -0.00057500 0.00232300 -0.00034000 -0.00057500 0.00000000 +Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.01517400 0.02470200 1.40016900 0.00000000 +Zr 5.98687460 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00757500 0.17674600 -0.30259600 0.00000000 +Zr 8.68177279 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.04290400 0.02547400 -0.75311100 0.00000000 +Mo 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1 -0.00386600 -0.01999200 -0.01549800 -0.00386600 -0.01999200 -0.01549800 0.00000000 +W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.08698700 0.21508600 -0.01731100 0.00000000 +W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.06510700 -0.23889900 0.12875000 0.00000000 +C 6.23123235 6.76610620 15.07814303 T 2 -0.01499400 -0.00815800 0.01797300 -0.01499400 -0.00815800 0.01797300 0.00000000 +C 6.49009381 5.34297077 15.15312454 T 2 -0.00636500 -0.00702400 -0.00139700 -0.00636500 -0.00702400 -0.00139700 0.00000000 +H 6.46028326 4.90764045 16.19752858 T 2 -0.01075100 -0.02391600 0.01783900 -0.01075100 -0.02391600 0.01783900 0.00000000 +O 6.05543213 7.60815024 16.17304583 T 2 0.01030500 -0.01106000 0.00016700 0.01030500 -0.01106000 0.00016700 0.00000000 +O 3.25537174 4.58551548 15.57823062 T 2 -0.03916300 0.02511900 -0.00537800 -0.03916300 0.02511900 -0.00537800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz new file mode 100644 index 000000000..410b0885e --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz @@ -0,0 +1,1000 @@ +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-614.44317523 energy=-614.44317523 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-614.49270377 pbc="T T T" +Co -1.40220257 13.80561189 14.01539639 T 1 0.00239000 -0.00132300 0.01619200 0.00239000 -0.00132300 0.01619200 0.00000000 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.77203800 0.59304500 0.68241300 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 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0.00000000 0.42734800 -0.21561000 -0.07807300 0.00000000 +Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.41385900 0.33688900 0.13272400 0.00000000 +Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 -0.14903700 0.30262400 0.02301800 0.00000000 +Co 4.39365013 9.76633679 15.56386687 T 1 0.00568800 0.01599800 0.00419100 0.00568800 0.01599800 0.00419100 0.00000000 +Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.42001100 -0.20213800 -0.12793400 0.00000000 +Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.76506800 0.57572500 0.69881500 0.00000000 +Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.09847600 -0.01039400 -0.23053300 0.00000000 +Co -1.63684694 6.91235167 14.54943110 T 1 -0.00093500 -0.01142400 0.00464100 -0.00093500 -0.01142400 0.00464100 0.00000000 +Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.07095400 -0.30167500 -0.01250700 0.00000000 +Nb -3.08329775 8.99586197 13.82343001 T 1 -0.00310800 -0.00338800 0.00092900 -0.00310800 -0.00338800 0.00092900 0.00000000 +Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00464400 -0.43428600 1.40413700 0.00000000 +Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.04278700 -0.03825500 0.51808000 0.00000000 +Nb 6.23310629 11.79382864 14.89367444 T 1 0.00304300 -0.00168000 -0.00276600 0.00304300 -0.00168000 -0.00276600 0.00000000 +Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00319800 0.04947600 -0.01831800 0.00000000 +Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.01088700 -0.12619000 -0.36924300 0.00000000 +Sn 6.23384647 8.90441509 13.94046947 T 1 -0.00534700 -0.00436600 0.00976800 -0.00534700 -0.00436600 0.00976800 0.00000000 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.01031800 -0.01630100 -0.68892900 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.02183700 -0.27348500 -0.88303400 0.00000000 +Sn -3.08378850 12.21700960 15.27593021 T 1 0.00463100 0.00023500 -0.01458300 0.00463100 0.00023500 -0.01458300 0.00000000 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.02508300 -0.17542100 -0.92526600 0.00000000 +C 3.11772718 6.91889582 16.14329805 T 2 -0.00060700 -0.02290500 0.03545200 -0.00060700 -0.02290500 0.03545200 0.00000000 +C 3.11373004 8.28332375 15.98078242 T 2 0.00352900 0.03413200 0.00755500 0.00352900 0.03413200 0.00755500 0.00000000 +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-613.23187001 energy=-613.23187001 pbc="T T T" +Co -1.42407350 13.77929595 14.00465702 T 1 -0.00297800 0.00272900 -0.00213400 -0.00297800 0.00272900 -0.00213400 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.86854914 3.15873895 16.03844381 T 1 0.00209200 0.00309400 0.00134200 0.00209200 0.00309400 0.00134200 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41719568 3.20555330 16.02147613 T 1 -0.00110600 0.00343200 0.00522800 -0.00110600 0.00343200 0.00522800 +Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.48542587 13.77817257 13.99126381 T 1 0.00111200 0.00587000 -0.00159900 0.00111200 0.00587000 -0.00159900 +Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.23560025 2.07009135 14.40550466 T 1 -0.00205100 -0.00035900 0.00025300 -0.00205100 -0.00035900 0.00025300 +Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.17024667 4.91918301 15.45256659 T 1 -0.00171500 0.00073100 0.00412200 -0.00171500 0.00073100 0.00412200 +Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.13167614 1.96742139 14.54901286 T 1 -0.00290400 0.00046600 -0.00537200 -0.00290400 0.00046600 -0.00537200 +Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.22393088 5.33112408 15.80538561 T 1 -0.00680900 0.01455900 -0.00748500 -0.00680900 0.01455900 -0.00748500 +Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.98923931 7.02071309 15.00385219 T 1 -0.02778400 -0.01874400 -0.00424900 -0.02778400 -0.01874400 -0.00424900 +Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.82699331 9.87568027 15.47204291 T 1 -0.00214900 0.01326600 0.00559500 -0.00214900 0.01326600 0.00559500 +Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.63249613 10.04646861 15.48016789 T 1 0.00458500 0.00012300 0.00023500 0.00458500 0.00012300 0.00023500 +Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.53283048 7.30706628 15.34845710 T 1 -0.01527600 0.00439600 -0.02036300 -0.01527600 0.00439600 -0.02036300 +Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.16872384 9.00540229 13.71904642 T 1 -0.00536500 -0.00707400 0.01870700 -0.00536500 -0.00707400 0.01870700 +Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01508506 11.79206012 14.88652834 T 1 0.00029400 -0.00416800 -0.00200600 0.00029400 -0.00416800 -0.00200600 +Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05143590 8.84527504 13.94768319 T 1 -0.01253800 0.00144500 -0.01414400 -0.01253800 0.00144500 -0.01414400 +Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.13039401 12.11227787 15.19341588 T 1 0.00031100 0.00192800 -0.01247300 0.00031100 0.00192800 -0.01247300 +Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.77217966 13.79869459 13.98368999 T 1 0.00144000 0.00329700 0.00188500 0.00144000 0.00329700 0.00188500 +Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 11.04223810 3.22024417 16.02968959 T 1 0.00101000 -0.00260000 0.00236900 0.00101000 -0.00260000 0.00236900 +Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.63297553 3.19969014 16.04146577 T 1 -0.00412000 0.00581900 -0.00133900 -0.00412000 0.00581900 -0.00133900 +Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.71640367 13.81286184 13.99457411 T 1 0.00322500 -0.00220400 -0.00397400 0.00322500 -0.00220400 -0.00397400 +Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.02463413 2.08154804 14.39639925 T 1 0.00260200 0.00173000 0.00199000 0.00260200 0.00173000 0.00199000 +Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.33120721 4.94550743 15.46666956 T 1 -0.00369900 -0.00011700 0.00012900 -0.00369900 -0.00011700 0.00012900 +Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32892606 1.97601242 14.54638025 T 1 -0.00230700 0.00369000 -0.00581100 -0.00230700 0.00369000 -0.00581100 +Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04702725 5.37815927 15.80031539 T 1 -0.00595000 -0.00498900 0.00775200 -0.00595000 -0.00498900 0.00775200 +Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.85696013 6.93176921 14.54677379 T 1 0.00115200 0.00121600 -0.00032700 0.00115200 0.00121600 -0.00032700 +Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.51785472 10.03971609 15.47688652 T 1 0.00182400 0.00110600 -0.00080100 0.00182400 0.00110600 -0.00080100 +Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.61381009 10.02419019 15.54977692 T 1 0.00094300 0.01542600 -0.01085600 0.00094300 0.01542600 -0.01085600 +Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.66585008 6.92862015 14.54052829 T 1 0.00171700 -0.00056400 -0.00175700 0.00171700 -0.00056400 -0.00175700 +Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.07750930 9.01312657 13.82947629 T 1 0.00264500 0.00285000 0.00154700 0.00264500 0.00285000 0.00154700 +Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.25756894 11.84421464 14.89532958 T 1 0.00230400 0.00162400 -0.00172100 0.00230400 0.00162400 -0.00172100 +Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.22080479 8.88470703 13.89515379 T 1 0.00523700 -0.00476600 0.00664300 0.00523700 -0.00476600 0.00664300 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.07589705 12.16457001 15.26599231 T 1 0.00413900 -0.00332100 0.00227700 0.00413900 -0.00332100 0.00227700 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.06973580 8.62064091 16.65055102 T 2 -0.12244500 0.01832900 -0.03826000 -0.12244500 0.01832900 -0.03826000 +C 2.86571259 8.25719904 16.08740401 T 2 -0.04435100 -0.02832900 0.00649200 -0.04435100 -0.02832900 0.00649200 +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-613.08406854 energy=-613.08406854 pbc="T T T" +Co -1.42422308 13.77591622 14.00673001 T 1 -0.00729300 0.00335400 -0.00415900 -0.00729300 0.00335400 -0.00415900 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.87018245 3.14843468 16.03504582 T 1 -0.01727300 0.00576600 0.00073600 -0.01727300 0.00576600 0.00073600 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41014486 3.20517164 16.01651658 T 1 -0.00310400 0.02339200 -0.01572300 -0.00310400 0.02339200 -0.01572300 +Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 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0.01077700 -0.02988900 0.04149400 0.01077700 -0.02988900 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.08886210 12.16123424 15.26254703 T 1 0.00812800 -0.00843900 0.00335900 0.00812800 -0.00843900 0.00335900 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.50565946 8.57472246 16.76849479 T 2 -1.49912900 -0.08879200 -0.28568100 -1.49912900 -0.08879200 -0.28568100 +C 3.04855113 8.44611248 15.95357816 T 2 0.66977400 0.07884300 0.63360100 0.66977400 0.07884300 0.63360100 +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.29687444 energy=-612.29687444 pbc="T T T" +Co -1.42280420 13.77539484 14.00786271 T 1 -0.00100100 -0.00008100 0.00124800 -0.00100100 -0.00008100 0.00124800 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.87440726 3.14834906 16.03415002 T 1 0.00205300 0.00101200 0.00032700 0.00205300 0.00101200 0.00032700 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41156419 3.20047588 16.01947684 T 1 0.00159600 -0.00308800 0.00375400 0.00159600 -0.00308800 0.00375400 +Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.48092032 13.77888201 13.99403697 T 1 0.00013400 0.00188300 0.00089200 0.00013400 0.00188300 0.00089200 +Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.23760668 2.07026628 14.40205274 T 1 -0.00051100 -0.00201900 0.00044900 -0.00051100 -0.00201900 0.00044900 +Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.17347900 4.89422339 15.45214441 T 1 -0.00153400 0.00155700 0.00471400 -0.00153400 0.00155700 0.00471400 +Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.12443658 1.95678953 14.54993972 T 1 0.00346900 -0.00166300 0.00233300 0.00346900 -0.00166300 0.00233300 +Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21519220 5.33852295 15.81278812 T 1 -0.00232800 0.00019900 -0.00023900 -0.00232800 0.00019900 -0.00023900 +Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.01832967 7.07034361 15.03428699 T 1 0.00065900 -0.00104700 -0.00347800 0.00065900 -0.00104700 -0.00347800 +Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.84951343 9.87784127 15.47830429 T 1 -0.00347100 0.00139300 -0.00311400 -0.00347100 0.00139300 -0.00311400 +Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.65207591 10.04303401 15.48716647 T 1 0.00257600 -0.00366500 -0.00115500 0.00257600 -0.00366500 -0.00115500 +Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.47325846 7.34615020 15.57084863 T 1 -0.00631200 0.00709300 0.00302800 -0.00631200 0.00709300 0.00302800 +Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.16293655 8.99378679 13.64380627 T 1 -0.00253700 -0.00121800 0.00558100 -0.00253700 -0.00121800 0.00558100 +Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.00040764 11.80645038 14.88685718 T 1 -0.00002900 0.00146900 0.00222700 -0.00002900 0.00146900 0.00222700 +Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04871579 8.84902477 13.95746749 T 1 0.00735700 0.00062900 -0.00255400 0.00735700 0.00062900 -0.00255400 +Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.12637298 12.10288494 15.21486564 T 1 -0.00492400 -0.00276400 0.00070100 -0.00492400 -0.00276400 0.00070100 +Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.76680543 13.77657059 13.99242455 T 1 0.00127000 0.00002600 0.00073300 0.00127000 0.00002600 0.00073300 +Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.37115828 3.22123570 16.02789569 T 1 0.00036000 -0.00041000 0.00084400 0.00036000 -0.00041000 0.00084400 +Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.63125841 3.20622749 16.04491557 T 1 0.00082900 0.00016000 -0.00068800 0.00082900 0.00016000 -0.00068800 +Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.74206240 13.79211868 14.00949936 T 1 0.00048200 -0.00103700 -0.00037200 0.00048200 -0.00103700 -0.00037200 +Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01923372 2.07353684 14.39778924 T 1 0.00035900 0.00049800 0.00315900 0.00035900 0.00049800 0.00315900 +Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.32847447 4.94136739 15.46584557 T 1 0.00155700 0.00251800 0.00264500 0.00155700 0.00251800 0.00264500 +Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32766748 1.96881624 14.55115309 T 1 -0.00379500 -0.00643700 0.00106600 -0.00379500 -0.00643700 0.00106600 +Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05632398 5.37085975 15.78303098 T 1 0.00143300 0.00236200 0.00276900 0.00143300 0.00236200 0.00276900 +Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.85026758 6.93179274 14.53661727 T 1 0.00059200 0.00045900 0.00098100 0.00059200 0.00045900 0.00098100 +Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.86229447 10.04307827 15.48729574 T 1 -0.00083800 -0.00242000 0.00105800 -0.00083800 -0.00242000 0.00105800 +Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.52832469 9.90154855 15.67388265 T 1 -0.00496900 0.00527800 -0.00554300 -0.00496900 0.00527800 -0.00554300 +Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.67009863 6.92998130 14.54829913 T 1 -0.00049100 -0.00055400 0.00110800 -0.00049100 -0.00055400 0.00110800 +Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.08767570 9.01494163 13.83026181 T 1 -0.00089600 -0.00038100 -0.00098400 -0.00089600 -0.00038100 -0.00098400 +Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.23109908 11.82487034 14.89656723 T 1 -0.00190400 0.00000400 0.00171700 -0.00190400 0.00000400 0.00171700 +Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.18718727 8.87801551 13.91899764 T 1 -0.00140000 -0.00235500 -0.00369400 -0.00140000 -0.00235500 -0.00369400 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.08998873 12.16192179 15.26238898 T 1 0.00069200 -0.00245200 0.00672100 0.00069200 -0.00245200 0.00672100 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.71464793 8.58569176 16.80561847 T 2 0.00092800 -0.00503400 0.00645100 0.00092800 -0.00503400 0.00645100 +C 2.95562698 8.43197319 15.86399265 T 2 0.00586300 0.00020400 -0.00043900 0.00586300 0.00020400 -0.00043900 +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.38104209 energy=-612.38104209 pbc="T T T" +Co -1.42396687 13.77160642 14.00863052 T 1 -0.00377500 -0.00581900 0.00118400 -0.00377500 -0.00581900 0.00118400 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.88038552 3.15434420 16.03070935 T 1 0.01230000 0.00780000 -0.00154800 0.01230000 0.00780000 -0.00154800 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41427172 3.19767033 16.02103249 T 1 0.00637400 -0.00546600 0.00230900 0.00637400 -0.00546600 0.00230900 +Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.48352398 13.77638023 13.99412804 T 1 0.00453900 -0.00336200 0.00123100 0.00453900 -0.00336200 0.00123100 +Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.23723850 2.06816287 14.40182520 T 1 -0.00409700 0.00129600 0.00179600 -0.00409700 0.00129600 0.00179600 +Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.17158837 4.89311617 15.45645114 T 1 0.00007300 -0.00492100 0.00824900 0.00007300 -0.00492100 0.00824900 +Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.12617625 1.95778798 14.55047898 T 1 0.00834600 0.00019100 -0.00012900 0.00834600 0.00019100 -0.00012900 +Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.20316299 5.35742194 15.81227241 T 1 -0.02251100 0.02760100 -0.00339800 -0.02251100 0.02760100 -0.00339800 +Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.98857634 7.02823859 14.99529363 T 1 -0.05247000 -0.07505300 -0.06824800 -0.05247000 -0.07505300 -0.06824800 +Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.84578873 9.87522314 15.47364755 T 1 -0.01257500 0.00319100 -0.01136000 -0.01257500 0.00319100 -0.01136000 +Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.65264536 10.04352164 15.48801793 T 1 -0.00055300 -0.00104900 0.00098500 -0.00055300 -0.00104900 0.00098500 +Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.43340378 7.40933514 15.64899272 T 1 -0.07462800 0.11190000 0.14675400 -0.07462800 0.11190000 0.14675400 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.5143772 energy=-612.5143772 pbc="T T T" +Co -1.42511412 13.76500161 14.00968923 T 1 -0.00267400 -0.00962900 0.00251500 -0.00267400 -0.00962900 0.00251500 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.89066985 3.16722743 16.02466931 T 1 0.01697900 0.01764900 -0.00684400 0.01697900 0.01764900 -0.00684400 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41779871 3.19397534 16.02426218 T 1 0.00520800 -0.00355900 0.00073500 0.00520800 -0.00355900 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0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.60376861 energy=-612.60376861 pbc="T T T" +Co -1.43070226 13.74727303 14.01133572 T 1 -0.00464500 -0.01621400 0.00366300 -0.00464500 -0.01621400 0.00366300 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.90679956 3.19058878 16.01827157 T 1 0.01301200 0.01821600 -0.00446500 0.01301200 0.01821600 -0.00446500 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41946129 3.19437480 16.02507276 T 1 0.00192000 0.00164000 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-0.00119100 0.00383300 0.00307700 +Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.13790944 1.95814633 14.56192395 T 1 0.00967100 0.00008400 0.00960300 0.00967100 0.00008400 0.00960300 +Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.17700146 5.42921098 15.82784927 T 1 -0.01849800 0.03690600 0.01176700 -0.01849800 0.03690600 0.01176700 +Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.95516096 6.95273367 14.92881869 T 1 -0.00830200 -0.02487800 -0.01663900 -0.00830200 -0.02487800 -0.01663900 +Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.84756800 9.86166605 15.49654283 T 1 0.00425000 -0.00766100 0.01390100 0.00425000 -0.00766100 0.01390100 +Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.64477768 10.02035981 15.49340210 T 1 0.00619400 -0.01780800 0.00552700 0.00619400 -0.01780800 0.00552700 +Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.36449245 7.52513767 15.82243035 T 1 -0.01109900 0.04751500 0.07188800 -0.01109900 0.04751500 0.07188800 +Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.17813615 9.00373365 13.71266597 T 1 0.00512300 0.00022100 0.02763700 0.00512300 0.00022100 0.02763700 +Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -0.00552007 11.81420472 14.89057862 T 1 -0.00226400 -0.00317000 0.00164400 -0.00226400 -0.00317000 0.00164400 +Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.03974567 8.87403547 13.92641210 T 1 0.00171500 0.00149000 -0.00647500 0.00171500 0.00149000 -0.00647500 +Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.13192098 12.09535181 15.23422734 T 1 0.01338600 -0.00433300 0.00028000 0.01338600 -0.00433300 0.00028000 +Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.75536245 13.79034561 13.98408635 T 1 -0.00683700 0.00816000 -0.00434100 -0.00683700 0.00816000 -0.00434100 +Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.39003750 3.19852397 16.02779155 T 1 -0.00637000 -0.00412900 -0.00376700 -0.00637000 -0.00412900 -0.00376700 +Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.60508641 3.25988459 16.02993673 T 1 -0.00739000 0.01896900 -0.00125900 -0.00739000 0.01896900 -0.00125900 +Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.72201942 13.80005404 13.99723749 T 1 0.01124000 0.00043700 -0.00430600 0.01124000 0.00043700 -0.00430600 +Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01430576 2.07682971 14.39982713 T 1 -0.00009500 -0.00407300 -0.00286700 -0.00009500 -0.00407300 -0.00286700 +Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 9.30821009 4.95762042 15.46650433 T 1 -0.00833600 0.01147100 0.00431800 -0.00833600 0.01147100 0.00431800 +Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.30989826 1.97596541 14.55570326 T 1 -0.01179600 0.00098200 0.00144200 -0.01179600 0.00098200 0.00144200 +Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01526696 5.34050292 15.79649097 T 1 -0.00871600 0.00123600 0.00109000 -0.00871600 0.00123600 0.00109000 +Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.85629832 6.93440782 14.51951733 T 1 0.00158200 0.00338300 -0.00292300 0.00158200 0.00338300 -0.00292300 +Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.73381199 9.98871007 15.54885124 T 1 -0.07193900 -0.03153900 0.03717200 -0.07193900 -0.03153900 0.03717200 +Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.67312421 9.96613998 15.68829693 T 1 0.05236200 0.03451000 -0.01067200 0.05236200 0.03451000 -0.01067200 +Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.66724148 6.94731570 14.54371744 T 1 0.00050200 0.00971400 -0.00159900 0.00050200 0.00971400 -0.00159900 +Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.11083132 9.02903983 13.85966362 T 1 -0.01031000 0.00963200 0.01847400 -0.01031000 0.00963200 0.01847400 +Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.22231064 11.83980970 14.89382166 T 1 0.00283400 0.01175100 -0.00201600 0.00283400 0.01175100 -0.00201600 +Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.17407337 8.85723686 13.87618319 T 1 -0.00016900 -0.00953700 -0.02198300 -0.00016900 -0.00953700 -0.02198300 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -3.12291017 12.09904580 15.25019667 T 1 -0.01571800 -0.03458400 -0.00767600 -0.01571800 -0.03458400 -0.00767600 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 5.29881221 8.70951227 16.71142983 T 2 0.16108500 0.03442100 -0.06102600 0.16108500 0.03442100 -0.06102600 +C 2.73376894 8.30465881 15.86148971 T 2 -0.04756200 -0.02533200 0.03118300 -0.04756200 -0.02533200 0.03118300 +98 +Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.74424295 energy=-612.74424295 pbc="T T T" +Co -1.43690131 13.73332554 14.01131201 T 1 -0.01373900 -0.03635800 0.00064100 -0.01373900 -0.03635800 0.00064100 +Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.91344387 3.20266740 16.01426971 T 1 0.01227100 0.02082400 -0.00343100 0.01227100 0.02082400 -0.00343100 +Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.41984612 3.19954123 16.02286990 T 1 -0.00012600 0.01378600 -0.00626100 -0.00012600 0.01378600 -0.00626100 +Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.48903719 13.76027670 13.99150743 T 1 -0.00145400 -0.00908900 0.00104000 -0.00145400 -0.00908900 0.00104000 +Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 6.23251161 2.05700881 14.40007799 T 1 -0.00597100 -0.00452100 0.00731200 -0.00597100 -0.00452100 0.00731200 +Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.16136665 4.89728142 15.45916750 T 1 0.00254800 0.01100000 -0.00485600 0.00254800 0.01100000 -0.00485600 +Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.14107514 1.95797041 14.56797171 T 1 0.00883100 0.00275100 0.01292300 0.00883100 0.00275100 0.01292300 +Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 6.17138895 5.44856995 15.83318108 T 1 -0.00985400 0.03885200 0.01153300 -0.00985400 0.03885200 0.01153300 +Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.97156363 6.96730737 14.94418289 T 1 0.03491800 0.03458700 0.03789100 0.03491800 0.03458700 0.03789100 +Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.85596362 9.86458615 15.50846318 T 1 0.02331100 -0.00002600 0.02836500 0.02331100 -0.00002600 0.02836500 +Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co -1.64091799 9.99961414 15.49152858 T 1 0.01019800 -0.04645200 -0.00796900 0.01019800 -0.04645200 -0.00796900 +Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.39182813 7.55465898 15.85683445 T 1 0.05773900 0.05138800 0.07144500 0.05773900 0.05138800 0.07144500 +Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 3.18060949 9.00118139 13.72462678 T 1 0.00517000 -0.00881300 0.02522400 0.00517000 -0.00881300 0.02522400 +Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb -0.00736358 11.81192653 14.88998225 T 1 -0.00274800 -0.00537700 0.00053700 -0.00274800 -0.00537700 0.00053700 +Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04566446 8.87530022 13.92482853 T 1 0.01506900 -0.00020200 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15.22173837 T 1 0.00843300 0.00793000 0.00054000 0.00843300 0.00793000 0.00054000 0.00000000 +Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 -0.01222600 -0.17648500 -0.94984000 0.00000000 +Co 4.70347315 13.74198882 13.99035597 T 1 0.00590900 0.01609300 -0.00158100 0.00590900 0.01609300 -0.00158100 0.00000000 +Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.77117300 0.58529100 0.68329200 0.00000000 +Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 -0.04244900 -0.07747000 -0.17638400 0.00000000 +Co -1.39177374 3.23135447 16.02168450 T 1 -0.00463200 -0.00451700 -0.00356400 -0.00463200 -0.00451700 -0.00356400 0.00000000 +Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.49376800 -0.19201000 0.05763300 0.00000000 +Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.04886000 0.24189000 -0.09752300 0.00000000 +Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 -0.05644800 0.27804500 -0.09211300 0.00000000 +Co 7.61917864 3.23843360 16.02476440 T 1 0.00155500 -0.00129100 -0.00308000 0.00155500 -0.00129100 -0.00308000 0.00000000 +Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 -0.49220700 -0.17302000 0.08102400 0.00000000 +Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 -0.76625000 0.58686600 0.68309300 0.00000000 +Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.02599700 -0.01479900 -0.20787500 0.00000000 +Co -4.74570377 13.76605902 14.00390094 T 1 -0.00484300 -0.00409100 0.00229800 -0.00484300 -0.00409100 0.00229800 0.00000000 +Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 -0.00698900 -0.35372300 0.18512800 0.00000000 +Nb 0.00854218 2.06216749 14.40369824 T 1 0.00622600 -0.00024700 0.00100900 0.00622600 -0.00024700 0.00100900 0.00000000 +Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 +Co 4.41725227 9.74138298 15.92326572 T 1 0.00688700 0.01308000 0.00305900 0.00688700 0.01308000 0.00305900 0.00000000 +Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.38314100 -0.17424500 -0.19087200 0.00000000 +Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.77069600 0.57842400 0.67538500 0.00000000 +Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.07326200 -0.04331000 -0.27684800 0.00000000 +Co -1.66132297 6.95014289 14.56093323 T 1 0.01025200 0.00241300 -0.01046800 0.01025200 0.00241300 -0.01046800 0.00000000 +Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.05104500 -0.26610900 -0.08662800 0.00000000 +Nb -3.08397738 9.00910335 13.81608318 T 1 -0.00847300 -0.00175700 -0.02194000 -0.00847300 -0.00175700 -0.02194000 0.00000000 +Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.00117800 -0.43972600 1.40927700 0.00000000 +Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.11399200 -0.15229000 0.56137000 0.00000000 +Nb 6.19008171 11.81449762 14.90264348 T 1 0.00127300 -0.00469700 -0.00349200 0.00127300 -0.00469700 -0.00349200 0.00000000 +Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.01188500 0.05782800 0.02713100 0.00000000 +Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.03224200 -0.11606200 -0.38725900 0.00000000 +Sn 6.18438524 8.89063574 13.91751793 T 1 0.00223500 0.00129500 0.01537000 0.00223500 0.00129500 0.01537000 0.00000000 +Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.00796800 -0.01302400 -0.68263100 0.00000000 +Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.04080700 -0.26695000 -0.81192900 0.00000000 +Sn -3.09299519 12.10983592 15.22466969 T 1 -0.00549100 0.00649200 0.00659100 -0.00549100 0.00649200 0.00659100 0.00000000 +Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.02630800 -0.17233000 -0.92860300 0.00000000 +C 6.14137434 10.02113699 16.23431278 T 2 -0.00146600 -0.00376400 -0.02275000 -0.00146600 -0.00376400 -0.02275000 0.00000000 +C 3.07524350 8.33761001 15.84851610 T 2 -0.00643900 0.00087500 -0.01835800 -0.00643900 0.00087500 -0.01835800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz new file mode 100644 index 000000000..2ef3623a7 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz @@ -0,0 +1,910 @@ +89 +Lattice="12.514668464660645 0.0 1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-555.28987031 energy=-555.28987031 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-555.30191457 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2.86717204 10.22012767 14.27128210 T 1 0.00448500 -0.00624700 0.00098200 0.00448500 -0.00624700 0.00098200 +H 5.33371396 5.14898880 17.74139314 T 2 0.01382000 0.02697500 0.00809200 0.01382000 0.02697500 0.00809200 +H 6.01422083 3.72197816 17.55733490 T 2 0.00512500 0.01646900 0.01735100 0.00512500 0.01646900 0.01735100 +O 6.13225098 4.69302416 17.38808999 T 2 0.01233500 0.02260300 0.00039200 0.01233500 0.02260300 0.00039200 +C 5.82774696 1.71424742 16.76765195 T 2 -0.00678600 0.02275000 -0.00357400 -0.00678600 0.02275000 -0.00357400 +H 5.52716406 1.59683397 17.83212537 T 2 -0.00542900 0.03236500 -0.01752900 -0.00542900 0.03236500 -0.01752900 +89 +Lattice="12.514668464660645 0.0 1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-555.11808786 energy=-555.11808786 pbc="T T T" +Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 0.85698521 8.32449171 8.66772723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 10.31623682 2.59656951 10.26117480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 0.74367889 3.31453988 12.31198740 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 10.05643022 9.04246220 12.48840416 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 1.43915188 7.28305133 11.74970126 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 10.89840349 1.55512902 13.34314692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 7.17815838 2.35853379 15.64869656 T 1 -0.00774300 -0.00032900 0.01750800 -0.00774300 -0.00032900 0.01750800 +Cr 10.57245823 8.01358096 15.51525894 T 1 -0.00019600 0.00418400 -0.00306800 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0.19130000 -0.05293600 +H 5.87815702 2.78867391 16.97326113 T 2 -0.05723300 -0.65214000 -0.16242900 -0.05723300 -0.65214000 -0.16242900 +O 6.03978065 4.45665346 17.13257834 T 2 0.14416700 0.39587700 -0.16284100 0.14416700 0.39587700 -0.16284100 +C 5.84600723 1.60426556 16.85287157 T 2 -0.05864300 -0.01606800 0.04972900 -0.05864300 -0.01606800 0.04972900 +H 5.66286531 1.23909623 17.87789937 T 2 0.02519500 -0.15870100 0.04709800 0.02519500 -0.15870100 0.04709800 +89 +Lattice="12.514668464660645 0.0 1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-555.43809747 energy=-555.43809747 pbc="T T T" +Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cr 0.85698521 8.32449171 8.66772723 F 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0.00276500 0.01807400 -0.03224800 0.00276500 0.01807400 +O 6.58878099 5.01373542 16.99388478 T 2 -0.00423600 -0.04418100 -0.01761400 -0.00423600 -0.04418100 -0.01761400 +C 5.77475064 1.75952369 16.84109529 T 2 0.00143400 -0.02458700 -0.02559200 0.00143400 -0.02458700 -0.02559200 +H 6.29462179 1.24982970 17.68518509 T 2 0.02785400 -0.00803100 -0.01771200 0.02785400 -0.00803100 -0.01771200 +89 +Lattice="12.514668464660645 0.0 1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-555.65201913 energy=-555.65201913 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-555.66401072 pbc="T T T" +Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 -0.01567200 -0.08830800 -0.40693900 0.00000000 +Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.62154500 -0.37881500 1.21713100 0.00000000 +Cr 0.85698521 8.32449171 8.66772723 F 0 0.00000000 0.00000000 0.00000000 -1.02803700 -0.59685000 0.84342200 0.00000000 +Cr 10.31623682 2.59656951 10.26117480 F 0 0.00000000 0.00000000 0.00000000 0.31430900 -0.04813300 -0.38252100 0.00000000 +Cr 0.74367889 3.31453988 12.31198740 F 0 0.00000000 0.00000000 0.00000000 -0.59972200 0.28781500 -0.00774300 0.00000000 +Cr 10.05643022 9.04246220 12.48840416 F 0 0.00000000 0.00000000 0.00000000 -0.44053100 0.02188700 0.18556400 0.00000000 +Cr 1.43915188 7.28305133 11.74970126 F 0 0.00000000 0.00000000 0.00000000 0.58295300 0.23578200 0.31157100 0.00000000 +Cr 10.89840349 1.55512902 13.34314692 F 0 0.00000000 0.00000000 0.00000000 -0.01137600 0.25555900 0.53190400 0.00000000 +Cr 7.27387917 2.49426453 15.55667261 T 1 -0.00475000 0.01785900 -0.01018700 -0.00475000 0.01785900 -0.01018700 0.00000000 +Cr 10.58766424 7.97491354 15.52706756 T 1 0.01618400 0.00170900 -0.01171900 0.01618400 0.00170900 -0.01171900 0.00000000 +Cr 8.33613311 6.32630304 15.33946925 T 1 0.00040900 -0.02097300 0.01000200 0.00040900 -0.02097300 0.01000200 0.00000000 +Cr 11.26314990 0.67800273 15.83965421 T 1 0.03797700 0.00540800 0.00006700 0.03797700 0.00540800 0.00006700 0.00000000 +S 9.14500117 7.89925423 10.50233352 F 0 0.00000000 0.00000000 0.00000000 -0.13096800 -0.04390400 -0.52603500 0.00000000 +S 11.76475176 3.21277234 8.42385257 F 0 0.00000000 0.00000000 0.00000000 0.53860000 -0.76432900 -0.17246400 0.00000000 +S 8.38891992 3.10234925 9.02421439 F 0 0.00000000 0.00000000 0.00000000 0.08207700 -0.29990100 -0.86929600 0.00000000 +S 11.44433677 8.83027169 8.61067760 F 0 0.00000000 0.00000000 0.00000000 0.00864800 0.67973500 0.11991500 0.00000000 +S 0.79204449 6.10289952 7.92928839 F 0 0.00000000 0.00000000 0.00000000 0.21450000 0.62507600 0.33479800 0.00000000 +S 10.25129613 0.37497756 9.52273524 F 0 0.00000000 0.00000000 0.00000000 0.01791300 0.48905100 -0.25469500 0.00000000 +S 9.96204528 5.85707852 7.88599170 F 0 0.00000000 0.00000000 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0.00000000 +S 7.92446152 9.50211999 13.04644573 F 0 0.00000000 0.00000000 0.00000000 -0.52552200 -0.43326600 -0.11357200 0.00000000 +S 10.30793543 5.77745299 16.59976458 T 1 -0.00955400 0.00665600 0.01191700 -0.00955400 0.00665600 0.01191700 0.00000000 +S 0.41441664 1.12989136 13.40788889 F 0 0.00000000 0.00000000 0.00000000 -0.21916500 -0.39421700 -1.14376800 0.00000000 +S 9.32610961 1.24816609 15.11760390 T 1 -0.01742300 0.01043900 -0.00610900 -0.01742300 0.01043900 -0.00610900 0.00000000 +S 12.60867008 6.74739072 14.77462352 F 0 0.00000000 0.00000000 0.00000000 -0.19037200 0.45999500 0.43756400 0.00000000 +S 8.26855087 4.18829223 14.55336451 T 1 -0.01895500 -0.00151400 0.02754900 -0.01895500 -0.00151400 0.02754900 0.00000000 +S 11.58474210 8.96860930 17.41382244 T 1 0.00098800 0.00794500 -0.00294500 0.00098800 0.00794500 -0.00294500 0.00000000 +S 11.04084937 3.73417154 13.95706540 T 1 -0.01799900 0.00330800 -0.01261700 -0.01799900 0.00330800 -0.01261700 0.00000000 +S 8.49181325 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0.00000000 0.00000000 0.00000000 0.60065700 -0.36348100 1.22275600 0.00000000 +Cr 7.11431944 8.32449171 9.25768256 F 0 0.00000000 0.00000000 0.00000000 -1.01339600 -0.62210600 0.87874800 0.00000000 +Cr 4.05890211 2.59656951 9.67121935 F 0 0.00000000 0.00000000 0.00000000 0.39655200 -0.09532000 -0.34980400 0.00000000 +Cr 7.00101313 3.31453988 12.90194178 F 0 0.00000000 0.00000000 0.00000000 -0.62618400 0.39075700 0.19088300 0.00000000 +Cr 3.79909575 9.04246220 11.89844966 F 0 0.00000000 0.00000000 0.00000000 -0.39452400 0.07003700 0.23390000 0.00000000 +Cr 7.69648611 7.28305133 12.33965564 F 0 0.00000000 0.00000000 0.00000000 0.53218300 0.19107400 0.08262100 0.00000000 +Cr 4.64106878 1.55512902 12.75319338 F 0 0.00000000 0.00000000 0.00000000 0.14010200 0.61889600 0.55951400 0.00000000 +Cr 0.86979172 2.56436153 14.98191474 T 1 -0.02333500 0.02784100 -0.00023800 -0.02333500 0.02784100 -0.00023800 0.00000000 +Cr 4.32835047 8.03557450 14.97191408 T 1 0.00072900 -0.00796200 -0.00285800 0.00072900 -0.00796200 -0.00285800 0.00000000 +Cr 2.16721251 6.42647052 14.60933204 T 1 0.01200600 0.01005900 0.00387600 0.01200600 0.01005900 0.00387600 0.00000000 +Cr 5.05395392 0.80769839 15.38609173 T 1 0.00614400 -0.01479200 0.01369400 0.00614400 -0.01479200 0.01369400 0.00000000 +S 2.88766682 7.89925423 9.91237903 F 0 0.00000000 0.00000000 0.00000000 -0.16844000 -0.02965000 -0.51222300 0.00000000 +S 5.50741705 3.21277234 7.83389807 F 0 0.00000000 0.00000000 0.00000000 0.51438500 -0.75212000 -0.16450000 0.00000000 +S 2.13158544 3.10234925 8.43425989 F 0 0.00000000 0.00000000 0.00000000 0.07537100 -0.28753000 -0.87411300 0.00000000 +S 5.18700277 8.83027169 8.02072215 F 0 0.00000000 0.00000000 0.00000000 0.00228200 0.68055000 0.11810300 0.00000000 +S 7.04937872 6.10289952 8.51924372 F 0 0.00000000 0.00000000 0.00000000 0.22404600 0.62917000 0.32405600 0.00000000 +S 3.99396166 0.37497756 8.93278075 F 0 0.00000000 0.00000000 0.00000000 0.03845000 0.49928700 -0.26166000 0.00000000 +S 3.70471128 5.85707852 7.29603625 F 0 0.00000000 0.00000000 0.00000000 1.41432500 0.68006500 1.34493800 0.00000000 +S 6.90662798 0.12915632 8.29952860 F 0 0.00000000 0.00000000 0.00000000 -0.13462800 0.04631200 -1.11338700 0.00000000 +S 3.46983370 6.85781380 12.99435282 F 0 0.00000000 0.00000000 0.00000000 0.85244000 -0.21815800 -1.16292700 0.00000000 +S 6.08958372 2.17133185 10.91587115 F 0 0.00000000 0.00000000 0.00000000 0.02103600 -0.38558400 -0.12110200 0.00000000 +S 2.71375212 2.06090876 11.51623202 F 0 0.00000000 0.00000000 0.00000000 -0.14639200 0.27205500 0.19122300 0.00000000 +S 5.76916945 7.78883132 11.10269523 F 0 0.00000000 0.00000000 0.00000000 0.17259200 0.63965500 0.10413800 0.00000000 +S 7.63154539 5.06145856 11.60121584 F 0 0.00000000 0.00000000 0.00000000 0.02692600 0.49338600 -0.07057300 0.00000000 +S 5.01179468 9.74794099 13.67969775 F 0 0.00000000 0.00000000 0.00000000 0.21834000 0.51248900 0.18863100 0.00000000 +S 4.28687796 4.81563803 10.37801028 F 0 0.00000000 0.00000000 0.00000000 -0.36699800 -0.31926700 0.05597000 0.00000000 +S 1.66712725 9.50211999 12.45649028 F 0 0.00000000 0.00000000 0.00000000 -0.50870500 -0.39277800 -0.13277000 0.00000000 +S 3.93747481 5.87712953 16.01404250 T 1 0.01004400 0.00736300 0.00291600 0.01004400 0.00736300 0.00291600 0.00000000 +S 6.67175039 1.12989136 13.99784327 F 0 0.00000000 0.00000000 0.00000000 -0.31369600 -0.80163400 -1.54909900 0.00000000 +S 3.12169113 1.24477003 14.54458943 T 1 -0.02374400 0.01082700 -0.01759600 -0.02374400 0.01082700 -0.01759600 0.00000000 +S 6.35133585 6.74739072 14.18466807 F 0 0.00000000 0.00000000 0.00000000 -0.35715500 0.67079300 -0.01258100 0.00000000 +S 1.93693084 4.24085302 14.05008153 T 1 -0.01328300 -0.00918300 0.02199800 -0.01328300 -0.00918300 0.02199800 0.00000000 +S 5.27753013 9.08099972 16.91757202 T 1 0.01723500 -0.00145400 -0.00719700 0.01723500 -0.00145400 -0.00719700 0.00000000 +S 4.83625983 3.76287893 13.46443779 T 1 -0.00392000 -0.01114500 -0.00115000 -0.00392000 -0.01114500 -0.00115000 0.00000000 +S 2.21966061 8.50165047 15.62388153 T 1 -0.00826800 0.01305400 -0.00156400 -0.00826800 0.01305400 -0.00156400 0.00000000 +V 4.89554342 6.62854096 9.10371161 F 0 0.00000000 0.00000000 0.00000000 -1.43933300 -1.07173200 -2.06791700 0.00000000 +V 7.51529440 1.94205901 7.02523089 F 0 0.00000000 0.00000000 0.00000000 -0.10878600 -0.31589500 3.43822300 0.00000000 +V 5.47771009 5.58710000 12.18568468 F 0 0.00000000 0.00000000 0.00000000 0.39091300 -0.39026400 -0.25288200 0.00000000 +V 1.84012684 0.90061900 9.51724863 F 0 0.00000000 0.00000000 0.00000000 0.24314000 0.17903200 -0.52214600 0.00000000 +V 6.08415368 4.58314632 15.25862328 T 1 0.00535000 0.00040700 0.01419500 0.00535000 0.00040700 0.01419500 0.00000000 +V 2.86220983 10.22740232 14.24788125 T 1 -0.00785600 -0.00987900 0.01063500 -0.00785600 -0.00987900 0.01063500 0.00000000 +H 6.45414022 6.28506138 17.17373766 T 2 -0.00167400 -0.01339900 0.02148300 -0.00167400 -0.01339900 0.02148300 0.00000000 +H 4.80981961 2.73243523 17.12655901 T 2 -0.01883000 0.01342200 -0.01645600 -0.01883000 0.01342200 -0.01645600 0.00000000 +O 6.99600115 5.58313297 16.75866962 T 2 0.00961500 -0.00175500 -0.00277700 0.00961500 -0.00175500 -0.00277700 0.00000000 +C 5.74045190 2.30479527 16.70976363 T 2 -0.02347800 -0.01033400 -0.02205500 -0.02347800 -0.01033400 -0.02205500 0.00000000 +H 6.46610743 2.16215485 17.56579837 T 2 -0.01444900 -0.00610200 0.00280100 -0.01444900 -0.00610200 0.00280100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz new file mode 100644 index 000000000..c5bbca920 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz @@ -0,0 +1,710 @@ +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-420.03427846 energy=-420.03427846 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-420.04226881 pbc="T T T" +Ga 4.89822573 9.68423756 14.12875280 T 1 0.00090400 0.00204300 0.00890900 0.00090400 0.00204300 0.00890900 0.00000000 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.17664100 0.01947300 0.14107200 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00549800 0.04923800 0.03543400 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01037900 -0.15557400 -0.66914300 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00185600 -0.02359700 0.03605800 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00194200 0.08515900 -0.01522700 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00788000 -0.04301900 -0.15223600 0.00000000 +Ga 7.29894849 5.43893096 13.09033596 T 1 -0.01441500 0.03772200 -0.01112700 -0.01441500 0.03772200 -0.01112700 0.00000000 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00389200 0.14944000 2.29554200 0.00000000 +Ir 2.63245841 0.02450406 12.62263619 T 1 -0.00185100 -0.02036300 -0.00214700 -0.00185100 -0.02036300 -0.00214700 0.00000000 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00715400 -0.20552600 -0.47659900 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00229700 0.10158100 -0.25924000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.20257300 0.11913500 -0.11325600 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00270400 -0.02995000 -0.20833500 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00222000 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0.00000000 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.10126600 0.26484300 -0.09001700 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.08463600 -0.02631600 -0.08299900 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.02401400 0.13582600 -0.08852600 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00462000 -0.14905000 -0.06468800 0.00000000 +Sc 5.10757167 6.78033964 14.25584599 T 1 0.00519300 -0.00127400 -0.00279900 0.00519300 -0.00127400 -0.00279900 0.00000000 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.01113900 -0.11329400 -0.02798900 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00440700 -0.21790800 0.04453900 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00432500 0.43935500 0.19683600 0.00000000 +Sc 7.31140566 8.60446243 12.79604834 T 1 0.01224600 -0.00830400 0.01319600 0.01224600 -0.00830400 0.01319600 0.00000000 +Ga 0.35901555 9.67541233 14.13273800 T 1 0.01369600 -0.00636900 0.00532400 0.01369600 -0.00636900 0.00532400 0.00000000 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.18121300 0.02571900 0.08091400 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01122300 0.04062500 0.00242600 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01244700 -0.14673400 -0.65408700 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.01617200 -0.04217900 0.11583500 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00291300 0.10257100 -0.00725800 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00912800 -0.06468600 -0.16253400 0.00000000 +Ga 2.66569867 5.80112099 12.96389832 T 1 -0.00150600 -0.02915300 0.00075900 -0.00150600 -0.02915300 0.00075900 0.00000000 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00325300 0.14430100 2.30939500 0.00000000 +Ir 7.33284045 11.48618824 12.63080439 T 1 -0.00011500 -0.00805900 0.00916100 -0.00011500 -0.00805900 0.00916100 0.00000000 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00858700 -0.13581100 -0.33022300 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00217600 0.12605000 -0.28436000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.18225500 0.11969900 -0.02586800 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01076100 -0.03756600 -0.21132900 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00967900 -0.07972500 0.42753600 0.00000000 +Ir 0.24172924 3.69825030 13.65382820 T 1 0.00680800 -0.00040900 -0.00562300 0.00680800 -0.00040900 -0.00562300 0.00000000 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00099300 0.26938100 -0.63713400 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00215400 -0.37636000 0.07812600 0.00000000 +Sc 2.63125087 2.86876264 12.77973068 T 1 -0.00052300 0.00869500 0.00315100 -0.00052300 0.00869500 0.00315100 0.00000000 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.03225200 -0.06978600 0.29166600 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01850800 -0.06096300 0.19082800 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00200400 -0.09936900 -1.18725000 0.00000000 +Sc 0.34833037 0.99051330 14.06983946 T 1 -0.00006900 -0.01851400 -0.00231600 -0.00006900 -0.01851400 -0.00231600 0.00000000 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.09270300 0.17355500 -0.09300300 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.08571300 -0.00183300 -0.03546400 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.02803300 0.12607700 -0.08222400 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00148200 -0.15801500 -0.05936400 0.00000000 +Sc 0.16579335 6.77493873 14.05654210 T 1 -0.00056600 0.00392500 0.00186800 -0.00056600 0.00392500 0.00186800 0.00000000 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00634000 0.03755100 0.01127200 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00580200 -0.18856100 -0.00066600 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00420600 0.44137300 0.21275400 0.00000000 +Sc 2.63828033 8.65964298 12.73924444 T 1 0.00020000 -0.00158000 -0.00182600 0.00020000 -0.00158000 -0.00182600 0.00000000 +H 4.79770820 4.86148784 15.79354345 T 2 -0.01716900 -0.02381100 -0.01218300 -0.01716900 -0.02381100 -0.01218300 0.00000000 +H 3.75423957 5.77155495 16.54661388 T 2 -0.03783500 0.00416800 0.00131900 -0.03783500 0.00416800 0.00131900 0.00000000 +O 4.69066463 5.75368801 16.26706057 T 2 0.01419400 0.01685500 0.00630000 0.01419400 0.01685500 0.00630000 0.00000000 +C 7.34763692 7.13686757 14.40515061 T 2 0.00882100 -0.02588300 -0.02523100 0.00882100 -0.02588300 -0.02523100 0.00000000 +H 7.39833032 6.80429462 15.47321295 T 2 0.00442700 -0.00602900 0.00034800 0.00442700 -0.00602900 0.00034800 0.00000000 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-421.03233065 energy=-421.03233065 pbc="T T T" +Ga 4.76470568 9.70884108 14.15046742 T 1 0.00587600 -0.01134700 -0.00330800 0.00587600 -0.01134700 -0.00330800 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.23297249 5.74416840 12.79069987 T 1 -0.00274300 0.00067500 0.00400200 -0.00274300 0.00067500 0.00400200 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63639668 -0.01793971 12.62288054 T 1 -0.00139100 -0.00356400 0.00249600 -0.00139100 -0.00356400 0.00249600 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 5.06704201 3.64228784 13.70472982 T 1 -0.01638400 -0.00537900 0.01791300 -0.01638400 -0.00537900 0.01791300 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.35871493 2.84463300 12.76297628 T 1 -0.00202100 0.00803000 0.00966400 -0.00202100 0.00803000 0.00966400 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.03546212 1.00534271 14.04756131 T 1 0.00068900 0.00345600 -0.00150100 0.00068900 0.00345600 -0.00150100 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04727178 6.65789983 14.66087013 T 1 0.02224700 -0.03307600 -0.02844600 0.02224700 -0.03307600 -0.02844600 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.23626520 8.66522049 12.91902888 T 1 0.00733500 0.00163400 -0.00353900 0.00733500 0.00163400 -0.00353900 +Ga 0.42234726 9.64757929 14.10914589 T 1 0.01804300 0.00359200 0.00814800 0.01804300 0.00359200 0.00814800 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.66067669 5.75084453 12.97339221 T 1 -0.00694900 -0.00180400 -0.00091000 -0.00694900 -0.00180400 -0.00091000 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.34335043 11.54741527 12.61454492 T 1 0.00166700 0.00127100 -0.00312600 0.00166700 0.00127100 -0.00312600 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.33813648 3.68589978 13.65657542 T 1 0.00180500 -0.00468400 -0.01512800 0.00180500 -0.00468400 -0.01512800 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.65817125 2.83017543 12.77362641 T 1 -0.00003800 0.00393000 0.00556200 -0.00003800 0.00393000 0.00556200 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.30540435 0.96684914 14.05587042 T 1 -0.00859500 0.01071600 -0.00821900 -0.00859500 0.01071600 -0.00821900 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.13190359 6.75448397 14.07034467 T 1 0.00878300 -0.00191600 -0.00721300 0.00878300 -0.00191600 -0.00721300 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.64609533 8.60099665 12.69340824 T 1 0.00522100 -0.00520900 -0.00391500 0.00522100 -0.00520900 -0.00391500 +H 5.37713639 4.54458952 15.07181889 T 2 -0.13640700 -0.08456300 0.08314700 -0.13640700 -0.08456300 0.08314700 +H 4.11206939 6.19627723 17.22519800 T 2 0.01756700 0.02733800 0.00008900 0.01756700 0.02733800 0.00008900 +O 4.52117539 6.65535697 16.47882842 T 2 0.03309100 0.03163000 0.01554300 0.03309100 0.03163000 0.01554300 +C 7.35222553 7.10004691 14.43520547 T 2 -0.00070700 -0.00129100 -0.00880200 -0.00070700 -0.00129100 -0.00880200 +H 7.51771630 6.61161379 15.43074762 T 2 -0.00419300 0.01322500 0.00319700 -0.00419300 0.01322500 0.00319700 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.87629376 energy=-420.87629376 pbc="T T T" +Ga 4.75030646 9.74959160 14.14794599 T 1 0.01156300 -0.01041700 -0.00399400 0.01156300 -0.01041700 -0.00399400 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.22499131 5.74661802 12.79990936 T 1 0.00175500 0.02132900 0.02096700 0.00175500 0.02132900 0.02096700 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.64789609 -0.00008519 12.62584188 T 1 -0.01210000 -0.01442400 -0.00015500 -0.01210000 -0.01442400 -0.00015500 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 5.12159232 3.70932445 13.68113641 T 1 -0.03535400 -0.07481000 -0.00556200 -0.03535400 -0.07481000 -0.00556200 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.37264629 2.83838509 12.75270758 T 1 0.01262600 0.01452800 -0.00095700 0.01262600 0.01452800 -0.00095700 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04652949 1.03553986 14.05355661 T 1 -0.00028400 -0.01221900 -0.00672400 -0.00028400 -0.01221900 -0.00672400 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.00748576 6.73712940 14.68018449 T 1 0.05501600 -0.02803900 -0.03238700 0.05501600 -0.02803900 -0.03238700 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.21343559 8.65677780 12.91783341 T 1 0.02688400 0.02536800 -0.01119500 0.02688400 0.02536800 -0.01119500 +Ga 0.36780899 9.63889407 14.10706621 T 1 0.05927100 0.02156700 0.00501000 0.05927100 0.02156700 0.00501000 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.66463947 5.76677704 12.97614146 T 1 0.01471100 -0.00653300 0.01012200 0.01471100 -0.00653300 0.01012200 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.33558442 0.04040091 12.62242142 T 1 0.01086100 0.00973900 -0.00758300 0.01086100 0.00973900 -0.00758300 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.34157291 3.67511888 13.65558986 T 1 0.00400500 0.01433300 -0.00734300 0.00400500 0.01433300 -0.00734300 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.65955295 2.84397839 12.77128294 T 1 -0.00619600 -0.00106500 -0.00572000 -0.00619600 -0.00106500 -0.00572000 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.32967362 0.96107955 14.05297223 T 1 -0.01339500 0.01943100 0.00361600 -0.01339500 0.01943100 0.00361600 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.12087012 6.74818064 14.06703914 T 1 0.01848200 0.01305900 -0.00744900 0.01848200 0.01305900 -0.00744900 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63195752 8.61720081 12.70227632 T 1 0.01788000 -0.00983000 -0.00587500 0.01788000 -0.00983000 -0.00587500 +H 5.72114191 4.74990578 14.84105851 T 2 -0.23155000 -0.21458200 0.25100200 -0.23155000 -0.21458200 0.25100200 +H 4.05328550 6.18494620 17.25116930 T 2 0.03498200 0.04020400 -0.03803200 0.03498200 0.04020400 -0.03803200 +O 4.45733882 6.61475362 16.48478406 T 2 0.05203000 0.03737200 -0.00757400 0.05203000 0.03737200 -0.00757400 +C 7.34562354 7.11096375 14.44333836 T 2 0.02161700 0.02417600 -0.01573700 0.02161700 0.02417600 -0.01573700 +H 7.52708912 6.60413764 15.42699280 T 2 -0.02434000 0.02386300 -0.00183800 -0.02434000 0.02386300 -0.00183800 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.60167673 energy=-420.60167673 pbc="T T T" +Ga 4.73778278 9.76876226 14.14239645 T 1 0.01285300 -0.00011100 0.00294300 0.01285300 -0.00011100 0.00294300 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.23981381 5.73347507 12.78667552 T 1 -0.05791400 0.06013100 0.10770100 -0.05791400 0.06013100 0.10770100 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.65796239 11.51427565 12.63200985 T 1 -0.00767600 -0.00505700 -0.01189700 -0.00767600 -0.00505700 -0.01189700 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 5.15862924 3.79458543 13.68415418 T 1 -0.02182400 -0.12429200 -0.04512600 -0.02182400 -0.12429200 -0.04512600 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.37475022 2.82599746 12.75675297 T 1 0.02859700 0.02177100 -0.02744300 0.02859700 0.02177100 -0.02744300 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04712565 1.04973907 14.06260031 T 1 -0.00002500 0.00032700 -0.00843300 -0.00002500 0.00032700 -0.00843300 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.95739509 6.78070001 14.70537798 T 1 0.14289000 0.00135500 -0.02696600 0.14289000 0.00135500 -0.02696600 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.18406965 8.63058168 12.92253785 T 1 0.05373500 0.06441900 -0.02158000 0.05373500 0.06441900 -0.02158000 +Ga 0.31130842 9.61281455 14.09735834 T 1 0.08143100 0.05264400 0.01535000 0.08143100 0.05264400 0.01535000 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.66290814 5.77526167 12.97664184 T 1 0.02438400 -0.00349900 0.01010400 0.02438400 -0.00349900 0.01010400 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32861242 0.03014302 12.63275749 T 1 0.00247000 0.02969500 -0.01385100 0.00247000 0.02969500 -0.01385100 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.33731462 3.65911221 13.65261015 T 1 0.01003300 0.01910800 0.00697100 0.01003300 0.01910800 0.00697100 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.66286179 2.85297670 12.78171198 T 1 -0.02148000 -0.01150200 -0.02525100 -0.02148000 -0.01150200 -0.02525100 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.33968341 0.94585420 14.05041525 T 1 -0.00214400 0.02187900 0.00610500 -0.00214400 0.02187900 0.00610500 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.10325519 6.73357006 14.06510716 T 1 0.05025000 0.04066600 0.01387500 0.05025000 0.04066600 0.01387500 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.61727715 8.62639240 12.70726674 T 1 0.02313900 -0.00689000 0.00128400 0.02313900 -0.00689000 0.00128400 +H 5.98154603 4.98809576 14.57336358 T 2 -0.39595400 -0.53346200 0.24730700 -0.39595400 -0.53346200 0.24730700 +H 4.02362670 6.17226400 17.29409054 T 2 0.03084400 0.04539300 -0.04880900 0.03084400 0.04539300 -0.04880900 +O 4.40442091 6.57409172 16.50144439 T 2 0.07328200 0.03370600 -0.05289800 0.07328200 0.03370600 -0.05289800 +C 7.32877425 7.09696677 14.45639278 T 2 0.14206900 0.18998100 -0.03866400 0.14206900 0.18998100 -0.03866400 +H 7.55102249 6.58979283 15.43358333 T 2 -0.06610600 0.02944600 -0.05462400 -0.06610600 0.02944600 -0.05462400 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.03600085 energy=-420.03600085 pbc="T T T" +Ga 4.73425232 9.77034167 14.14042984 T 1 0.00619500 0.01982500 -0.00039100 0.00619500 0.01982500 -0.00039100 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.26758087 5.70017857 12.73028286 T 1 -0.11559900 0.11484100 0.24306100 -0.11559900 0.11484100 0.24306100 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.66303113 11.51777727 12.63545894 T 1 -0.00235100 0.01397600 -0.00918400 -0.00235100 0.01397600 -0.00918400 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 5.16923416 3.86682862 13.71165728 T 1 0.29109000 0.20731200 0.05893800 0.29109000 0.20731200 0.05893800 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.36494263 2.81517257 12.76915246 T 1 0.03428500 0.01779100 -0.01864100 0.03428500 0.01779100 -0.01864100 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04494710 1.04861312 14.07018003 T 1 -0.00702000 0.03702500 -0.01105100 -0.00702000 0.03702500 -0.01105100 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.88712749 6.78593606 14.71791104 T 1 0.24610900 0.00130600 -0.00398200 0.24610900 0.00130600 -0.00398200 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.16268167 8.59699797 12.93911015 T 1 0.03990500 0.02743500 0.00445100 0.03990500 0.02743500 0.00445100 +Ga 0.27071857 9.58433441 14.08989688 T 1 0.06950500 0.07133000 0.01234700 0.06950500 0.07133000 0.01234700 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.64981645 5.77621847 12.96796318 T 1 0.01938900 0.00105900 0.01061400 0.01938900 0.00105900 0.01061400 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32579304 0.02047166 12.63905219 T 1 -0.00905900 0.03429600 0.00214600 -0.00905900 0.03429600 0.00214600 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.33306412 3.64737068 13.64791996 T 1 0.01702000 0.00724400 0.00845900 0.01702000 0.00724400 0.00845900 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.67297244 2.85992143 12.79393137 T 1 -0.01702400 -0.00529900 -0.00774700 -0.01702400 -0.00529900 -0.00774700 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.34067278 0.93621792 14.04966816 T 1 0.00751900 0.00342300 -0.00379100 0.00751900 0.00342300 -0.00379100 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.07673849 6.71381093 14.05578205 T 1 -0.01198500 0.06325900 0.06445300 -0.01198500 0.06325900 0.06445300 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.60766378 8.63087915 12.70704113 T 1 0.01387300 -0.00043400 0.00457900 0.01387300 -0.00043400 0.00457900 +H 6.19173948 5.27052263 14.43870664 T 2 -0.92516300 -1.32433500 -0.09484300 -0.92516300 -1.32433500 -0.09484300 +H 4.00570632 6.16032852 17.32326269 T 2 0.01165000 0.03392700 -0.01542500 0.01165000 0.03392700 -0.01542500 +O 4.36968899 6.55859948 16.52210848 T 2 0.05071300 0.02664400 -0.06693600 0.05071300 0.02664400 -0.06693600 +C 7.25503345 6.99862475 14.47545245 T 2 0.51998800 0.72367200 -0.13650400 0.51998800 0.72367200 -0.13650400 +H 7.58357674 6.57466931 15.46377911 T 2 -0.11277100 -0.04007500 -0.11875300 -0.11277100 -0.04007500 -0.11875300 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-419.53192564 energy=-419.53192564 pbc="T T T" +Ga 4.73297467 9.76781035 14.14050754 T 1 0.00822200 0.01163100 0.00396000 0.00822200 0.01163100 0.00396000 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.28751549 5.67688587 12.68267691 T 1 -0.00278100 -0.01134100 0.00431400 -0.00278100 -0.01134100 0.00431400 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.66263736 11.51398561 12.63771315 T 1 -0.00259200 0.00169700 0.00251800 -0.00259200 0.00169700 0.00251800 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 5.11626408 3.82953159 13.70258720 T 1 0.02467300 0.01935600 0.00788000 0.02467300 0.01935600 0.00788000 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.35791890 2.81183006 12.77284665 T 1 -0.00181300 0.00064500 0.00124000 -0.00181300 0.00064500 0.00124000 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04579349 1.04193154 14.07176499 T 1 -0.00082800 0.00667400 -0.00105800 -0.00082800 0.00667400 -0.00105800 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.84231975 6.78583185 14.71713212 T 1 0.01443900 0.00061900 -0.00761800 0.01443900 0.00061900 -0.00761800 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.15690318 8.59285615 12.93716521 T 1 0.00860900 -0.00043600 0.00184100 0.00860900 -0.00043600 0.00184100 +Ga 0.26003185 9.57269554 14.08759447 T 1 0.00909400 0.00585500 0.01069100 0.00909400 0.00585500 0.01069100 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.64733052 5.77492615 12.96670802 T 1 0.00221500 -0.00034500 0.00226100 0.00221500 -0.00034500 0.00226100 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32800683 0.01497770 12.63806145 T 1 0.00084100 0.00641100 -0.00221200 0.00084100 0.00641100 -0.00221200 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.33016967 3.64624265 13.64626196 T 1 0.00285000 -0.00145100 -0.00421000 0.00285000 -0.00145100 -0.00421000 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.67557194 2.85980293 12.79462438 T 1 0.00063800 0.00062500 -0.00200900 0.00063800 0.00062500 -0.00200900 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.33813823 0.93777602 14.05060555 T 1 -0.00324500 0.00727000 0.00071900 -0.00324500 0.00727000 0.00071900 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.07816442 6.70253919 14.04213953 T 1 -0.00830200 0.00351200 -0.00365300 -0.00830200 0.00351200 -0.00365300 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.60548505 8.63042938 12.70493779 T 1 0.00395000 0.00093100 -0.00347000 0.00395000 0.00093100 -0.00347000 +H 6.36534830 5.51467988 14.45902192 T 2 -0.02241200 -0.02402800 -0.01295500 -0.02241200 -0.02402800 -0.01295500 +H 4.00202620 6.15779315 17.33035323 T 2 -0.00462800 0.02261800 0.01757400 -0.00462800 0.02261800 0.01757400 +O 4.36375816 6.55442882 16.52813517 T 2 0.01505900 0.00754100 -0.02609800 0.01505900 0.00754100 -0.02609800 +C 7.16010522 6.87033826 14.50048392 T 2 -0.00304400 0.00660800 -0.00126700 -0.00304400 0.00660800 -0.00126700 +H 7.60664529 6.58833638 15.48924545 T 2 0.00774400 0.01332700 0.00993600 0.00774400 0.01332700 0.00993600 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.10337495 energy=-420.10337495 pbc="T T T" +Ga 4.70505210 9.73556932 14.13971182 T 1 -0.02069200 -0.02031700 -0.00126300 -0.02069200 -0.02031700 -0.00126300 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.29998156 5.68186807 12.66119442 T 1 0.02389500 0.01622700 -0.04286000 0.02389500 0.01622700 -0.04286000 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.64976208 11.48530030 12.64530318 T 1 -0.00685600 -0.02065900 0.01290100 -0.00685600 -0.02065900 0.01290100 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.99811927 3.69871099 13.66834859 T 1 -0.12786300 -0.12845400 -0.03205000 -0.12786300 -0.12845400 -0.03205000 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.34169659 2.81790830 12.77514110 T 1 -0.01607400 0.00139000 0.00237600 -0.01607400 0.00139000 0.00237600 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.03839860 1.00604660 14.07334695 T 1 -0.00268500 -0.03172200 0.00345800 -0.00268500 -0.03172200 0.00345800 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.80934724 6.77135924 14.69314101 T 1 -0.04513700 0.00695000 -0.02339200 -0.04513700 0.00695000 -0.02339200 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.14769493 8.60083317 12.94169645 T 1 -0.01051100 -0.00993100 0.00465300 -0.01051100 -0.00993100 0.00465300 +Ga 0.27129987 9.57514077 14.07596592 T 1 0.01617000 0.00649600 -0.01123300 0.01617000 0.00649600 -0.01123300 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.66055200 5.74647453 12.97582897 T 1 0.01143400 -0.02374300 0.00849600 0.01143400 -0.02374300 0.00849600 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.33332698 0.00977371 12.63442530 T 1 0.00639900 -0.00846800 -0.00550100 0.00639900 -0.00846800 -0.00550100 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.31461832 3.64948078 13.64605620 T 1 -0.01129700 0.00283200 -0.00174000 -0.01129700 0.00283200 -0.00174000 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.65284451 2.82939729 12.78215339 T 1 -0.02243600 -0.02364100 -0.01582100 -0.02243600 -0.02364100 -0.01582100 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.31532458 0.94302326 14.05401849 T 1 -0.01784900 0.00992900 0.00690800 -0.01784900 0.00992900 0.00690800 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.12378077 6.67815746 14.03153956 T 1 0.03575500 -0.03606000 -0.02456600 0.03575500 -0.03606000 -0.02456600 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.60306220 8.60680372 12.69562711 T 1 0.00308700 -0.01470500 -0.01203200 0.00308700 -0.01470500 -0.01203200 +H 6.66142780 5.78676256 14.68852694 T 2 0.27360600 0.28294200 0.20644000 0.27360600 0.28294200 0.20644000 +H 3.99589766 6.15186318 17.32495871 T 2 -0.00805600 0.01853000 0.00816600 -0.00805600 0.01853000 0.00816600 +O 4.36415965 6.49645598 16.50189983 T 2 0.01188000 -0.01963400 -0.04109800 0.01188000 -0.01963400 -0.04109800 +C 7.13973204 6.83473685 14.57084422 T 2 -0.04568000 -0.06300100 0.08032500 -0.04568000 -0.06300100 0.08032500 +H 7.68340697 6.87675476 15.54859297 T 2 0.08439600 0.25641300 0.06366500 0.08439600 0.25641300 0.06366500 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.40723624 energy=-420.40723624 pbc="T T T" +Ga 4.69259320 9.70292148 14.14242042 T 1 0.00235000 -0.01639300 -0.00016900 0.00235000 -0.01639300 -0.00016900 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.26446633 5.70090246 12.70064468 T 1 -0.01456500 0.01830400 0.01288000 -0.01456500 0.01830400 0.01288000 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63461815 11.45520988 12.65197239 T 1 -0.00817600 -0.01061700 0.00459000 -0.00817600 -0.01061700 0.00459000 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97672910 3.65746806 13.65549112 T 1 -0.00759300 -0.01604400 -0.00632700 -0.00759300 -0.01604400 -0.00632700 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.33609970 2.83299803 12.77242912 T 1 -0.00098200 0.00933800 -0.00177700 -0.00098200 0.00933800 -0.00177700 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.03059260 0.98191390 14.07080027 T 1 -0.00272000 -0.00970500 0.00010600 -0.00272000 -0.00970500 0.00010600 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.88038514 6.70682523 14.65016200 T 1 0.02684500 -0.02880300 -0.01726400 0.02684500 -0.02880300 -0.01726400 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.16720410 8.61397334 12.94448878 T 1 0.00990500 0.00222000 0.00165900 0.00990500 0.00222000 0.00165900 +Ga 0.34510756 9.59315686 14.07019936 T 1 0.03910500 0.01358200 -0.00534500 0.03910500 0.01358200 -0.00534500 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.66352896 5.70305769 12.98945418 T 1 0.00750800 -0.01453000 -0.00055400 0.00750800 -0.01453000 -0.00055400 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.33262000 0.01577628 12.62725812 T 1 0.00037900 0.00426600 -0.00662900 0.00037900 0.00426600 -0.00662900 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.31488352 3.65729814 13.65124817 T 1 0.00419300 0.00502700 0.00253500 0.00419300 0.00502700 0.00253500 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63991569 2.79819670 12.78022605 T 1 -0.00389800 -0.01125500 0.00117600 -0.00389800 -0.01125500 0.00117600 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28625495 0.94775918 14.05658418 T 1 -0.01435200 0.00197700 0.00198300 -0.01435200 0.00197700 0.00198300 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.15101040 6.66290276 14.05198616 T 1 0.01198500 -0.00683600 0.00757600 0.01198500 -0.00683600 0.00757600 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.61493392 8.56973248 12.68167292 T 1 0.00887400 -0.01407700 -0.00625500 0.00887400 -0.01407700 -0.00625500 +H 6.95421627 5.91130382 15.00797305 T 2 0.14968300 0.06428100 0.15203100 0.14968300 0.06428100 0.15203100 +H 3.99894891 6.13509907 17.28019809 T 2 -0.01109000 0.00527400 0.01108500 -0.01109000 0.00527400 0.01108500 +O 4.40051256 6.41301243 16.44799542 T 2 0.03794500 -0.01459300 -0.05748400 0.03794500 -0.01459300 -0.05748400 +C 7.22940609 6.93633413 14.63746725 T 2 0.03843100 0.04207200 0.01691500 0.03843100 0.04207200 0.01691500 +H 7.69967645 7.40692501 15.53601135 T 2 0.00969900 0.26392600 0.00532900 0.00969900 0.26392600 0.00532900 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.64937434 energy=-420.64937434 pbc="T T T" +Ga 4.70160761 9.68928176 14.13327700 T 1 -0.00148100 -0.00103400 -0.00219700 -0.00148100 -0.00103400 -0.00219700 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.22531285 5.75345173 12.75355864 T 1 -0.01318200 0.01847100 0.01869500 -0.01318200 0.01847100 0.01869500 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.62949317 11.43672272 12.65627975 T 1 -0.00168900 -0.00466200 0.00153400 -0.00168900 -0.00466200 0.00153400 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 4.97349260 3.66145462 13.65366335 T 1 0.00041900 0.00160500 0.00100100 0.00041900 0.00160500 0.00100100 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.33753526 2.86661775 12.76703039 T 1 0.00113100 0.01227700 -0.00230700 0.00113100 0.01227700 -0.00230700 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 5.04005642 0.97895202 14.06870040 T 1 0.00407900 0.00124000 0.00163200 0.00407900 0.00124000 0.00163200 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 4.93629539 6.66578611 14.61560841 T 1 0.01975100 -0.01175700 -0.00658400 0.01975100 -0.01175700 -0.00658400 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.22341967 8.65228625 12.94408874 T 1 0.01870400 0.00830800 0.00111400 0.01870400 0.00830800 0.00111400 +Ga 0.47794364 9.62888609 14.09184037 T 1 0.04805500 0.01143300 0.01259600 0.04805500 0.01143300 0.01259600 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 2.68191705 5.65974884 13.00860574 T 1 0.00844500 -0.01369800 0.00755700 0.00844500 -0.01369800 0.00755700 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 7.32875741 0.03585556 12.61801392 T 1 -0.00267400 0.00497900 -0.00378600 -0.00267400 0.00497900 -0.00378600 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.32656537 3.67232307 13.65669150 T 1 0.00428400 0.00608800 0.00387100 0.00428400 0.00608800 0.00387100 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63874495 2.77682857 12.78374831 T 1 0.00002400 -0.00456200 -0.00055300 0.00002400 -0.00456200 -0.00055300 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.25090305 0.95952651 14.05750349 T 1 -0.01013900 0.00422800 0.00162500 -0.01013900 0.00422800 0.00162500 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 0.20092256 6.67725172 14.05181630 T 1 0.01330500 0.00611200 0.00175300 0.01330500 0.00611200 0.00175300 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sc 2.64181859 8.53392962 12.66442038 T 1 0.00904400 -0.00831300 -0.00540800 0.00904400 -0.00831300 -0.00540800 +H 7.25742692 6.13354807 15.30479394 T 2 0.09516500 0.07397900 0.08546400 0.09516500 0.07397900 0.08546400 +H 4.01173914 6.11054431 17.22482561 T 2 0.00312200 0.00917000 -0.01286000 0.00312200 0.00917000 -0.01286000 +O 4.48656157 6.36259395 16.42264598 T 2 0.03647400 -0.00657100 -0.01778500 0.03647400 -0.00657100 -0.01778500 +C 7.31393933 7.02168558 14.63725046 T 2 0.02615200 0.02519000 -0.00233500 0.02615200 0.02519000 -0.00233500 +H 7.55961721 7.89135245 15.30254622 T 2 -0.05216100 0.16210300 -0.06979900 -0.05216100 0.16210300 -0.06979900 +69 +Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-420.77488024 energy=-420.77488024 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-420.78153314 pbc="T T T" +Ga 4.66218580 9.71156878 14.13323521 T 1 0.00340200 -0.00144400 -0.00369200 0.00340200 -0.00144400 -0.00369200 0.00000000 +Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.07705600 0.05879900 0.15352900 0.00000000 +Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00871800 0.03504500 0.03740800 0.00000000 +Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01024800 -0.15287500 -0.66008200 0.00000000 +Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.02475000 0.07657800 -0.07946200 0.00000000 +Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00463400 0.08637200 -0.01432000 0.00000000 +Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00870700 -0.04515000 -0.14844200 0.00000000 +Ga 7.18634412 5.84881729 12.82069994 T 1 -0.01069100 0.01031900 -0.01490300 -0.01069100 0.01031900 -0.01490300 0.00000000 +Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00044500 0.11235200 2.27768600 0.00000000 +Ir 2.63299102 11.41938228 12.66298753 T 1 0.00624200 -0.00288200 -0.01409000 0.00624200 -0.00288200 -0.01409000 0.00000000 +Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.01402400 -0.16100300 -0.59219900 0.00000000 +Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00732700 0.10060700 -0.27086100 0.00000000 +Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.30454400 0.16382100 -0.31074100 0.00000000 +Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01566800 -0.04213000 -0.20161700 0.00000000 +Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00582400 -0.07076100 0.44943700 0.00000000 +Ir 4.94261306 3.70548948 13.65989512 T 1 0.01023000 -0.01076500 0.00532200 0.01023000 -0.01076500 0.00532200 0.00000000 +Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00025900 0.28799400 -0.65758300 0.00000000 +Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00430400 -0.36498900 0.08449000 0.00000000 +Sc 7.33455789 2.94339060 12.75647276 T 1 0.00059700 0.00825600 0.01466800 0.00059700 0.00825600 0.01466800 0.00000000 +Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.04325900 0.09077100 0.38586900 0.00000000 +Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01345800 -0.10937000 0.31238500 0.00000000 +Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00129700 -0.11051000 -1.18588700 0.00000000 +Sc 5.07165056 1.00256001 14.06788503 T 1 0.00533900 0.00619400 0.00673000 0.00533900 0.00619400 0.00673000 0.00000000 +Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.22069700 0.18576600 -0.10268100 0.00000000 +Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.05024800 -0.09962900 -0.02799900 0.00000000 +Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.00178400 0.11398700 -0.09177400 0.00000000 +Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01252700 -0.15077100 -0.06630200 0.00000000 +Sc 4.98194280 6.66888313 14.61707357 T 1 0.00090200 0.01187600 0.01763000 0.00090200 0.01187600 0.01763000 0.00000000 +Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00429600 0.13146400 -0.10958800 0.00000000 +Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.01073000 -0.23104900 0.00795300 0.00000000 +Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00268900 0.45584600 0.20686400 0.00000000 +Sc 7.32205732 8.76137306 12.91899469 T 1 -0.00553000 -0.00520900 0.00326200 -0.00553000 -0.00520900 0.00326200 0.00000000 +Ga 0.70967731 9.72332904 14.16671964 T 1 0.01823900 -0.00193700 0.00615700 0.01823900 -0.00193700 0.00615700 0.00000000 +Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.08686200 0.06345600 0.10092100 0.00000000 +Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01499900 0.02648100 -0.01772600 0.00000000 +Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01517800 -0.15161300 -0.64513100 0.00000000 +Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.02601900 -0.09488800 0.31011200 0.00000000 +Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00392700 0.14463000 0.07532400 0.00000000 +Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00802000 -0.05370900 -0.15217700 0.00000000 +Ga 2.69836069 5.60450989 13.11641767 T 1 -0.00839000 -0.02561600 -0.00612900 -0.00839000 -0.02561600 -0.00612900 0.00000000 +Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00630700 0.13658200 2.30194500 0.00000000 +Ir 7.32775918 0.10782763 12.60160480 T 1 -0.00412600 -0.01152400 -0.01576300 -0.00412600 -0.01152400 -0.01576300 0.00000000 +Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00878600 -0.22211200 -0.33833200 0.00000000 +Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00912200 0.09972900 -0.27831100 0.00000000 +Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.20108700 0.07917100 0.07160300 0.00000000 +Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01512100 -0.04106100 -0.16592200 0.00000000 +Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01168300 -0.07514700 0.42887400 0.00000000 +Ir 0.34990786 3.71544638 13.66640453 T 1 -0.00111400 -0.00766800 -0.00839100 -0.00111400 -0.00766800 -0.00839100 0.00000000 +Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00350500 0.26342900 -0.61274900 0.00000000 +Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00424900 -0.38306900 0.06701200 0.00000000 +Sc 2.63515834 2.75623123 12.78195274 T 1 0.00194300 0.01511400 0.00382800 0.00194300 0.01511400 0.00382800 0.00000000 +Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.07886600 -0.28265400 0.26454800 0.00000000 +Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01082000 -0.06144800 0.15732700 0.00000000 +Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00211600 -0.09534000 -1.18827900 0.00000000 +Sc 0.17852090 1.00102635 14.06284674 T 1 -0.00044800 0.00412200 0.00764800 -0.00044800 0.00412200 0.00764800 0.00000000 +Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.04687000 0.23639800 0.01193100 0.00000000 +Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.03007200 -0.07077700 0.13872300 0.00000000 +Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.00550100 0.11834800 -0.09615000 0.00000000 +Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00658400 -0.15978800 -0.05589300 0.00000000 +Sc 0.24729973 6.78544057 14.02862726 T 1 -0.01249700 0.00856300 -0.01017300 -0.01249700 0.00856300 -0.01017300 0.00000000 +Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00621700 -0.11483900 0.07715800 0.00000000 +Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00571800 -0.19163500 0.02364000 0.00000000 +Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00356300 0.44161600 0.19721900 0.00000000 +Sc 2.67475769 8.48158255 12.63658988 T 1 -0.00846500 -0.00884000 -0.00664100 -0.00846500 -0.00884000 -0.00664100 0.00000000 +H 7.52307142 6.52203202 15.48486990 T 2 0.00733000 0.00461300 0.00055000 0.00733000 0.00461300 0.00055000 0.00000000 +H 4.30510645 5.98416353 17.25727452 T 2 0.00347100 0.02761800 -0.01394300 0.00347100 0.02761800 -0.01394300 0.00000000 +O 4.70051724 6.35621005 16.45794807 T 2 -0.00648700 -0.02054100 -0.02252700 -0.00648700 -0.02054100 -0.02252700 0.00000000 +C 7.40344344 7.20148523 14.61475589 T 2 0.00271300 0.00207500 -0.02136800 0.00271300 0.00207500 -0.02136800 0.00000000 +H 7.09530517 8.19220060 15.06527539 T 2 -0.00334100 0.02475400 0.00007100 -0.00334100 0.02475400 0.00007100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz new file mode 100644 index 000000000..7daf6ef3f --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz @@ -0,0 +1,380 @@ +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-138.22163402 energy=-138.22163402 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-138.24113135 pbc="T T T" +Pt 8.97505825 5.81462736 14.19177325 T 1 0.00930100 0.01274300 0.00496600 0.00930100 0.01274300 0.00496600 0.00000000 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.38705400 0.19804400 0.25828500 0.00000000 +Pt 10.42170423 0.14478908 10.98050255 T 1 -0.00629700 -0.02529700 0.02173300 -0.00629700 -0.02529700 0.02173300 0.00000000 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 -0.22629400 -0.11646300 0.30653700 0.00000000 +Rb 12.08861814 5.14109131 12.60907891 T 1 0.00997700 -0.01073100 0.00280600 0.00997700 -0.01073100 0.00280600 0.00000000 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.01262000 0.29369900 0.24135700 0.00000000 +Rb 8.60091888 3.10950793 11.11051811 T 1 -0.00454200 0.00477800 0.00384600 -0.00454200 0.00477800 0.00384600 0.00000000 +Rb 0.60697554 0.22358901 13.84913310 T 1 -0.01285000 0.00557500 0.00446900 -0.01285000 0.00557500 0.00446900 0.00000000 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.26668400 -0.01427700 0.05296400 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.25988000 0.53916500 -0.09608600 0.00000000 +S 1.68865096 3.74208753 15.08540548 T 1 -0.03461100 -0.00457500 0.01204200 -0.03461100 -0.00457500 0.01204200 0.00000000 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.05177000 0.23906000 -0.54175100 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 -0.34915700 -0.54738000 -0.36301800 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 -0.35016100 -0.55689200 0.11467800 0.00000000 +S 10.28443458 7.75891701 14.22349929 T 1 0.00572400 0.01012000 -0.02036900 0.00572400 0.01012000 -0.02036900 0.00000000 +Pt 2.55169953 5.68160790 14.22961553 T 1 0.02305800 0.01848400 -0.00677300 0.02305800 0.01848400 -0.00677300 0.00000000 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.39640900 0.17563700 0.28282100 0.00000000 +Pt 3.83690106 0.14109339 11.07501261 T 1 -0.01109000 -0.02815300 0.01117900 -0.01109000 -0.02815300 0.01117900 0.00000000 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 -0.20942800 -0.07681600 0.31170600 0.00000000 +Rb 5.58001171 5.21692415 12.49483500 T 1 0.00224400 -0.00147100 -0.00030600 0.00224400 -0.00147100 -0.00030600 0.00000000 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.02590800 0.29186600 0.24404900 0.00000000 +Rb 2.01027306 3.14101588 11.17969146 T 1 -0.00698000 0.00006800 0.00061900 -0.00698000 0.00006800 0.00061900 0.00000000 +Rb 7.06973807 0.57030371 14.01869512 T 1 0.00083500 -0.00064200 -0.00008700 0.00083500 -0.00064200 -0.00008700 0.00000000 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.24463800 -0.00587500 0.03441700 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.15913600 0.55117700 -0.10507800 0.00000000 +S 8.19257262 3.96018421 15.21093903 T 1 -0.01121100 -0.01485600 -0.00437600 -0.01121100 -0.01485600 -0.00437600 0.00000000 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.04875400 0.22980600 -0.45638700 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 -0.33792300 -0.54063600 -0.36452500 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 -0.41067000 -0.61943000 0.03460100 0.00000000 +S 3.75835263 7.71160516 14.31264904 T 1 -0.00076000 -0.01337800 -0.01175700 -0.00076000 -0.01337800 -0.01175700 0.00000000 +C 6.49701757 4.19062938 15.88619312 T 2 0.02242700 0.00237600 0.02084900 0.02242700 0.00237600 0.02084900 0.00000000 +H 6.17302961 5.24078836 15.78297207 T 2 -0.00153900 -0.01151900 0.01965200 -0.00153900 -0.01151900 0.01965200 0.00000000 +H 6.52793021 3.92236798 16.96047979 T 2 -0.00322800 -0.00877100 0.00625900 -0.00322800 -0.00877100 0.00625900 0.00000000 +H 4.67735167 3.58903766 15.36922907 T 2 0.01059400 0.02091300 0.01026200 0.01059400 0.02091300 0.01026200 0.00000000 +O 5.59727170 3.30767175 15.16942532 T 2 0.00719400 0.00906900 -0.01027100 0.00719400 0.00906900 -0.01027100 0.00000000 +H 2.62145745 2.79382824 14.78618030 T 2 0.03253700 -0.00541700 -0.01931500 0.03253700 -0.00541700 -0.01931500 0.00000000 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-138.12485281 energy=-138.12485281 pbc="T T T" +Pt 9.16725692 5.78576993 14.17048008 T 1 -0.00552300 -0.04932800 -0.01447400 -0.00552300 -0.04932800 -0.01447400 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.41257006 0.16057261 10.98077324 T 1 0.00015700 0.00474400 0.00028200 0.00015700 0.00474400 0.00028200 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.14444739 5.20160853 12.51749801 T 1 0.01051400 -0.00843100 -0.00551000 0.01051400 -0.00843100 -0.00551000 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.57846888 3.12559048 11.12168348 T 1 0.01099500 0.00277400 -0.00732100 0.01099500 0.00277400 -0.00732100 +Rb 0.52596327 0.36051987 14.03187985 T 1 0.00359500 -0.01521200 -0.03597700 0.00359500 -0.01521200 -0.03597700 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.56834560 3.88994187 15.23454104 T 1 0.01523500 -0.00415700 -0.00097300 0.01523500 -0.00415700 -0.00097300 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.29899274 7.83019285 14.22913112 T 1 -0.00155900 -0.05880000 -0.01982900 -0.00155900 -0.05880000 -0.01982900 +Pt 2.42302442 5.78655671 14.28018517 T 1 0.03221400 -0.00221000 0.01365000 0.03221400 -0.00221000 0.01365000 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.82527287 0.14914694 11.07749940 T 1 0.00489300 -0.00199200 0.00220300 0.00489300 -0.00199200 0.00220300 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.54519437 5.07327995 12.92068832 T 1 0.01477800 0.06381800 -0.10656400 0.01477800 0.06381800 -0.10656400 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.02160845 3.12972553 11.20156335 T 1 -0.00289900 0.00026300 -0.01109900 -0.00289900 0.00026300 -0.01109900 +Rb 7.06299026 0.48825991 14.06316797 T 1 0.07547200 -0.02687700 -0.08659200 0.07547200 -0.02687700 -0.08659200 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.61672930 3.76697967 15.03576189 T 1 -0.01817000 -0.00623400 0.06018000 -0.01817000 -0.00623400 0.06018000 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.66832053 7.78819598 14.33460736 T 1 0.02917200 -0.00151900 0.00086500 0.02917200 -0.00151900 0.00086500 +C 7.15836524 3.94597271 16.12043127 T 2 -0.07701300 -0.02953300 0.02265800 -0.07701300 -0.02953300 0.02265800 +H 6.77298031 4.97945645 16.07719445 T 2 -0.03899100 -0.00759700 0.02874400 -0.03899100 -0.00759700 0.02874400 +H 7.49598808 3.72891164 17.15284990 T 2 -0.11560900 -0.06466300 0.01540800 -0.11560900 -0.06466300 0.01540800 +H 5.34157495 3.11885021 16.27264746 T 2 0.03631100 0.04786100 0.00657000 0.03631100 0.04786100 0.00657000 +O 6.12506909 3.00074460 15.69817512 T 2 0.05515500 -0.01349000 0.02691400 0.05515500 -0.01349000 0.02691400 +H 2.62335844 3.03707130 15.10227685 T 2 -0.00377400 -0.02612400 -0.01971600 -0.00377400 -0.02612400 -0.01971600 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.09067111 energy=-137.09067111 pbc="T T T" +Pt 9.20102754 5.94129302 14.23259937 T 1 0.09307700 -0.06770000 -0.09511300 0.09307700 -0.06770000 -0.09511300 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.41520157 0.16662744 10.98590838 T 1 -0.00855600 0.02353300 -0.02024500 -0.00855600 0.02353300 -0.02024500 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.10807012 5.22636226 12.53867937 T 1 0.01937000 0.00066500 -0.03035500 0.01937000 0.00066500 -0.03035500 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.54734675 3.11512365 11.14334378 T 1 0.00966500 -0.00256200 -0.01801000 0.00966500 -0.00256200 -0.01801000 +Rb 0.50993494 0.40300178 14.13753771 T 1 -0.01748100 -0.01208000 -0.04802000 -0.01748100 -0.01208000 -0.04802000 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.52658514 3.89415912 15.24507458 T 1 0.01199000 0.00147900 0.02024000 0.01199000 0.00147900 0.02024000 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.28939074 7.99114337 14.27352409 T 1 -0.04217400 -0.03054300 -0.00712400 -0.04217400 -0.03054300 -0.00712400 +Pt 2.33792128 5.79730293 14.27175507 T 1 0.04886900 0.00267500 0.05833100 0.04886900 0.00267500 0.05833100 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.81140902 0.15641283 11.08217200 T 1 -0.01023300 -0.01027700 -0.00564900 -0.01023300 -0.01027700 -0.00564900 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.49984303 4.86387209 13.27949567 T 1 0.00496100 0.14119300 -0.20877100 0.00496100 0.14119300 -0.20877100 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.02595875 3.12993548 11.23556762 T 1 -0.01125800 0.00180000 -0.03365500 -0.01125800 0.00180000 -0.03365500 +Rb 6.84272617 0.56457535 14.32961549 T 1 0.13250400 -0.11307600 -0.18480100 0.13250400 -0.11307600 -0.18480100 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.68279957 3.80168741 14.84444574 T 1 -0.15321700 0.01038000 0.13679000 -0.15321700 0.01038000 0.13679000 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.57529655 7.79120433 14.33810786 T 1 0.07259100 0.04084500 0.03290100 0.07259100 0.04084500 0.03290100 +C 7.44606210 4.05977440 16.05263830 T 2 -0.88038500 -0.61005000 -0.09109200 -0.88038500 -0.61005000 -0.09109200 +H 6.88858555 4.99225051 15.99379257 T 2 0.02610100 0.25251200 0.07856700 0.02610100 0.25251200 0.07856700 +H 7.82528700 3.85050439 17.07205272 T 2 -0.55344900 -0.36881000 -0.09832500 -0.55344900 -0.36881000 -0.09832500 +H 5.25568022 3.01479813 16.29161082 T 2 0.47495900 0.28229600 0.05786900 0.47495900 0.28229600 0.05786900 +O 5.98279268 2.97839366 15.62617376 T 2 0.87376600 0.32632400 0.36056900 0.87376600 0.32632400 0.36056900 +H 2.63809465 3.10990291 15.16578378 T 2 -0.02872100 -0.05107400 -0.00677300 -0.02872100 -0.05107400 -0.00677300 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-136.61876311 energy=-136.61876311 pbc="T T T" +Pt 9.17107912 5.96460450 14.26445121 T 1 0.00131900 -0.00181000 0.00188200 0.00131900 -0.00181000 0.00188200 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.41878208 0.15802373 10.99226836 T 1 -0.00117600 0.00014700 -0.00407400 -0.00117600 0.00014700 -0.00407400 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.10141575 5.22688996 12.54964602 T 1 -0.00037300 0.00074400 0.00089500 -0.00037300 0.00074400 0.00089500 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.54342292 3.11612804 11.14924713 T 1 -0.00051600 -0.00013800 0.00086700 -0.00051600 -0.00013800 0.00086700 +Rb 0.51606110 0.40668511 14.15433572 T 1 0.00052900 -0.00043900 0.00185500 0.00052900 -0.00043900 0.00185500 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.52342478 3.89481547 15.23854656 T 1 -0.00219200 -0.00017500 0.00307800 -0.00219200 -0.00017500 0.00307800 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.30368188 7.99962003 14.27755590 T 1 0.00189300 -0.00111100 -0.00026000 0.00189300 -0.00111100 -0.00026000 +Pt 2.32268986 5.79459442 14.25348456 T 1 0.00080500 0.00020400 0.00081000 0.00080500 0.00020400 0.00081000 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.81400974 0.16015115 11.08394821 T 1 0.00062100 0.00158200 0.00070100 0.00062100 0.00158200 0.00070100 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.49775939 4.81622912 13.35034249 T 1 0.00082200 -0.00255400 0.00479200 0.00082200 -0.00255400 0.00479200 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.03012059 3.12926618 11.24695901 T 1 0.00002900 0.00033800 0.00070300 0.00002900 0.00033800 0.00070300 +Rb 6.79957755 0.60080262 14.39236437 T 1 0.00438200 -0.00323400 0.00240200 0.00438200 -0.00323400 0.00240200 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.73606497 3.79827301 14.79611728 T 1 0.00889800 -0.00694100 -0.00743800 0.00889800 -0.00694100 -0.00743800 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.55054255 7.77882100 14.32546918 T 1 0.00143100 0.00210500 -0.00167400 0.00143100 0.00210500 -0.00167400 +C 7.74961022 4.26529627 16.08518621 T 2 0.01173200 0.00298600 0.00338600 0.01173200 0.00298600 0.00338600 +H 6.88004199 4.90682198 15.97022002 T 2 -0.00291300 -0.00698500 0.00874100 -0.00291300 -0.00698500 0.00874100 +H 8.01622358 3.97412998 17.10822014 T 2 0.02064200 -0.00118500 0.00631200 0.02064200 -0.00118500 0.00631200 +H 5.09110486 2.91759580 16.27533139 T 2 0.00048300 -0.00559100 -0.00117300 0.00048300 -0.00559100 -0.00117300 +O 5.68422788 2.86319574 15.50369290 T 2 -0.01206100 -0.00309200 0.00185900 -0.01206100 -0.00309200 0.00185900 +H 2.64884253 3.12752653 15.16909949 T 2 0.00262000 -0.00352900 0.00406900 0.00262000 -0.00352900 0.00406900 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-136.77629253 energy=-136.77629253 pbc="T T T" +Pt 9.10510180 5.92696957 14.31002828 T 1 -0.10943400 -0.06392400 0.06459000 -0.10943400 -0.06392400 0.06459000 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.41245134 0.15539760 11.00736776 T 1 -0.01327300 -0.00047000 0.02946400 -0.01327300 -0.00047000 0.02946400 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.08538324 5.22792386 12.57235476 T 1 -0.02483000 0.00026700 0.03837900 -0.02483000 0.00026700 0.03837900 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.53909683 3.12131929 11.16514972 T 1 -0.00636300 0.00766700 0.02520100 -0.00636300 0.00766700 0.02520100 +Rb 0.51430016 0.40474593 14.16893693 T 1 -0.00544000 -0.00499700 0.02662100 -0.00544000 -0.00499700 0.02662100 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.52435600 3.88875499 15.23510084 T 1 -0.00068900 -0.01006200 -0.00213700 -0.00068900 -0.01006200 -0.00213700 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.28457787 7.95348234 14.27683419 T 1 -0.02130900 -0.07109900 0.00456500 -0.02130900 -0.07109900 0.00456500 +Pt 2.31162581 5.79072761 14.24725856 T 1 -0.02056700 -0.00621500 -0.00545400 -0.02056700 -0.00621500 -0.00545400 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.81658599 0.16067389 11.08901970 T 1 0.00507900 0.00503500 0.00937900 0.00507900 0.00503500 0.00937900 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.49336429 4.79847636 13.38428919 T 1 -0.00486800 -0.03214700 0.06172700 -0.00486800 -0.03214700 0.06172700 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.03447651 3.13012923 11.26484777 T 1 0.00586400 0.00088200 0.02925900 0.00586400 0.00088200 0.02925900 +Rb 6.77663542 0.61023975 14.42425862 T 1 -0.03336100 0.00909500 0.05723400 -0.03336100 0.00909500 0.05723400 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.72087653 3.73089642 14.73595467 T 1 -0.01373600 -0.10552800 -0.10013400 -0.01373600 -0.10552800 -0.10013400 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.53226851 7.77873272 14.32473840 T 1 -0.02975300 0.00460100 -0.00338200 -0.02975300 0.00460100 -0.00338200 +C 7.89541302 4.45436527 16.03832838 T 2 0.25439900 0.29888100 -0.06864300 0.25439900 0.29888100 -0.06864300 +H 6.86906850 4.81262274 15.93691441 T 2 -0.00362800 -0.15251700 -0.04262500 -0.00362800 -0.15251700 -0.04262500 +H 8.17139169 4.16171062 17.06288034 T 2 0.26908500 0.31332200 -0.07740600 0.26908500 0.31332200 -0.07740600 +H 5.06852549 2.90220008 16.26446069 T 2 -0.04797600 -0.03368200 -0.00874000 -0.04797600 -0.03368200 -0.00874000 +O 5.58412833 2.83789113 15.44176194 T 2 -0.17715200 -0.05101100 -0.10623000 -0.17715200 -0.05101100 -0.10623000 +H 2.66302751 3.13684138 15.17200513 T 2 0.02800200 0.00957800 0.00949700 0.02800200 0.00957800 0.00949700 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.15205089 energy=-137.15205089 pbc="T T T" +Pt 9.03760188 5.88640035 14.33939686 T 1 -0.10598300 -0.07238400 0.05355500 -0.10598300 -0.07238400 0.05355500 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.40119341 0.15432244 11.02774787 T 1 -0.01656200 -0.00690100 0.02979500 -0.01656200 -0.00690100 0.02979500 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.06423160 5.22126146 12.60792489 T 1 -0.03525100 -0.00677900 0.05476200 -0.03525100 -0.00677900 0.05476200 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.53312579 3.12872360 11.18620001 T 1 -0.01059800 0.01351500 0.03586100 -0.01059800 0.01351500 0.03586100 +Rb 0.50654315 0.40237195 14.19440282 T 1 -0.01288100 -0.00523000 0.03797600 -0.01288100 -0.00523000 0.03797600 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.53355735 3.87577853 15.22959638 T 1 0.01275400 -0.02467400 0.00103600 0.01275400 -0.02467400 0.00103600 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.24892471 7.90269171 14.28299022 T 1 -0.05311900 -0.07746500 0.01121300 -0.05311900 -0.07746500 0.01121300 +Pt 2.29487364 5.78830236 14.24366684 T 1 -0.01463200 -0.00069000 -0.00372500 -0.01463200 -0.00069000 -0.00372500 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.81709252 0.16140831 11.09313874 T 1 0.00290300 0.00509500 -0.00045200 0.00290300 0.00509500 -0.00045200 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.48663032 4.78028874 13.42342074 T 1 -0.01021900 -0.02049400 0.05862100 -0.01021900 -0.02049400 0.05862100 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.03958822 3.13132115 11.29380423 T 1 0.00918000 0.00135300 0.04783400 0.00918000 0.00135300 0.04783400 +Rb 6.74164170 0.60519821 14.46340387 T 1 -0.04345700 -0.00831800 0.05082000 -0.04345700 -0.00831800 0.05082000 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.70272560 3.65811172 14.69950136 T 1 -0.02856700 -0.11440100 -0.05337200 -0.02856700 -0.11440100 -0.05337200 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.50285189 7.78522823 14.32499871 T 1 -0.04822400 0.01110300 0.00196600 -0.04822400 0.01110300 0.00196600 +C 8.01663767 4.63212387 15.96182698 T 2 0.20130200 0.28782400 -0.11672500 0.20130200 0.28782400 -0.11672500 +H 6.92651134 4.77597679 15.93177121 T 2 0.10539100 -0.05309200 0.00906500 0.10539100 -0.05309200 0.00906500 +H 8.35944664 4.40560801 16.98476840 T 2 0.31866300 0.38023800 -0.11934900 0.31866300 0.38023800 -0.11934900 +H 5.07601124 2.89762510 16.24352198 T 2 0.00463700 -0.01304000 -0.01512700 0.00463700 -0.01304000 -0.01512700 +O 5.44745330 2.79878763 15.34932213 T 2 -0.21714300 -0.07350400 -0.14171600 -0.21714300 -0.07350400 -0.14171600 +H 2.69494780 3.15129104 15.17730455 T 2 0.04312300 0.02198600 0.00812600 0.04312300 0.02198600 0.00812600 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.4143491 energy=-137.4143491 pbc="T T T" +Pt 9.00137793 5.86197100 14.29241858 T 1 -0.01312500 -0.01989300 -0.03413600 -0.01312500 -0.01989300 -0.03413600 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.39369798 0.15527773 11.03839821 T 1 0.00115500 0.00703900 0.00779200 0.00115500 0.00703900 0.00779200 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.04074809 5.21112077 12.66550579 T 1 -0.01672000 -0.00585500 0.03717800 -0.01672000 -0.00585500 0.03717800 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.53176907 3.13862178 11.22142723 T 1 -0.00815500 0.00538300 0.02467500 -0.00815500 0.00538300 0.02467500 +Rb 0.46856212 0.39954921 14.23805563 T 1 -0.01939900 -0.00370500 0.02862800 -0.01939900 -0.00370500 0.02862800 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.56288185 3.85437894 15.22316637 T 1 0.02463400 -0.00942500 0.00035200 0.02463400 -0.00942500 0.00035200 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.19398488 7.90028400 14.29434616 T 1 -0.03358200 -0.00055700 0.00636700 -0.03358200 -0.00055700 0.00636700 +Pt 2.27789516 5.78993557 14.24329470 T 1 0.00029700 -0.00856900 0.00485800 0.00029700 -0.00856900 0.00485800 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.81259359 0.16377667 11.09565089 T 1 -0.00201100 0.00103300 -0.00153400 -0.00201100 0.00103300 -0.00153400 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.47797990 4.78289031 13.47200327 T 1 -0.00856200 0.00347800 0.02629500 -0.00856200 0.00347800 0.02629500 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.04506941 3.12912041 11.34764340 T 1 0.00901600 -0.00058100 0.03250600 0.00901600 -0.00058100 0.03250600 +Rb 6.69191310 0.59857169 14.47985905 T 1 -0.03332500 -0.00595600 0.02200100 -0.03332500 -0.00595600 0.02200100 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.68485256 3.62600601 14.73053400 T 1 -0.00394200 -0.01586800 0.01041700 -0.00394200 -0.01586800 0.01041700 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.45536812 7.80420343 14.33044788 T 1 -0.03177200 0.00721200 0.00219200 -0.03177200 0.00721200 0.00219200 +C 8.15628988 4.76505852 15.96118617 T 2 0.09031700 0.08566600 -0.00378300 0.09031700 0.08566600 -0.00378300 +H 7.06197984 4.86815615 16.04742124 T 2 0.09556900 0.04749000 0.07786600 0.09556900 0.04749000 0.07786600 +H 8.63561705 4.65979838 16.94377787 T 2 0.17918400 0.15746900 -0.02246900 0.17918400 0.15746900 -0.02246900 +H 5.05913798 2.90210664 16.24011910 T 2 -0.00492600 -0.00356800 -0.01936800 -0.00492600 -0.00356800 -0.01936800 +O 5.24759194 2.74323318 15.29792002 T 2 -0.15023500 -0.02496600 -0.01564800 -0.15023500 -0.02496600 -0.01564800 +H 2.75814246 3.17506950 15.18695557 T 2 0.04298900 0.01605600 0.00320500 0.04298900 0.01605600 0.00320500 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.62036649 energy=-137.62036649 pbc="T T T" +Pt 8.98231339 5.87492226 14.28323040 T 1 -0.00340900 -0.00016400 -0.00628600 -0.00340900 -0.00016400 -0.00628600 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.38729284 0.15497612 11.04851116 T 1 -0.00465100 0.00359300 0.00203400 -0.00465100 0.00359300 0.00203400 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 12.03634141 5.20341275 12.75258612 T 1 -0.00516700 -0.00359100 0.04271900 -0.00516700 -0.00359100 0.04271900 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.53900604 3.14475847 11.26339600 T 1 0.00198200 0.00593800 0.02151200 0.00198200 0.00593800 0.02151200 +Rb 0.46406255 0.40853301 14.30118348 T 1 -0.00497000 0.00371600 0.03511200 -0.00497000 0.00371600 0.03511200 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.74047812 3.79121073 15.20961693 T 1 0.06737900 -0.03962800 -0.01113900 0.06737900 -0.03962800 -0.01113900 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.14557451 7.93779977 14.30835422 T 1 -0.02533300 0.01630100 0.00885400 -0.02533300 0.01630100 0.00885400 +Pt 2.30730951 5.77223289 14.24127803 T 1 0.01764300 -0.00761200 -0.01171900 0.01764300 -0.00761200 -0.01171900 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.80719818 0.16365180 11.09706387 T 1 0.00517900 -0.00598700 0.00699000 0.00517900 -0.00598700 0.00699000 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.47624064 4.80776783 13.49903960 T 1 -0.00045500 0.01667400 0.01614900 -0.00045500 0.01667400 0.01614900 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.05539641 3.12772433 11.41507862 T 1 0.00464300 0.00120000 0.03060000 0.00464300 0.00120000 0.03060000 +Rb 6.57514351 0.65540821 14.51226739 T 1 -0.05679900 0.02918300 0.01398300 -0.05679900 0.02918300 0.01398300 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.63301092 3.63900100 14.78027744 T 1 -0.02368800 0.02573600 0.02032200 -0.02368800 0.02573600 0.02032200 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.41982746 7.82657518 14.32995939 T 1 -0.02692900 0.00477500 0.00414400 -0.02692900 0.00477500 0.00414400 +C 8.28640596 4.85503836 16.02245723 T 2 0.07056000 0.05381600 0.02798600 0.07056000 0.05381600 0.02798600 +H 7.21077184 4.99846214 16.22358491 T 2 0.08661500 0.06618900 0.10371100 0.08661500 0.06618900 0.10371100 +H 8.87382827 4.77159732 16.94653105 T 2 0.11280000 0.05557700 0.00027600 0.11280000 0.05557700 0.00027600 +H 4.94500202 2.92457981 16.21888095 T 2 -0.04270100 0.01381100 -0.01829600 -0.04270100 0.01381100 -0.01829600 +O 4.86224331 2.73141778 15.26648586 T 2 -0.18804600 -0.01611800 0.00790800 -0.18804600 -0.01611800 0.00790800 +H 3.04097004 3.19481010 15.19456706 T 2 0.14306700 0.01931300 0.00403000 0.14306700 0.01931300 0.00403000 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-138.67681685 energy=-138.67681685 pbc="T T T" +Pt 8.90805823 5.97256807 14.32858086 T 1 -0.01905500 0.03250500 0.00707400 -0.01905500 0.03250500 0.00707400 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 10.37090713 0.16314805 11.07005838 T 1 -0.01091500 0.00447100 0.00574000 -0.01091500 0.00447100 0.00574000 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 11.98366741 5.16730339 12.92732831 T 1 -0.00900700 -0.01627500 0.05762200 -0.00900700 -0.01627500 0.05762200 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 8.57910322 3.17310518 11.29336147 T 1 0.01443400 0.00475100 0.01019400 0.01443400 0.00475100 0.01019400 +Rb 0.44579963 0.44518462 14.32308793 T 1 -0.00432600 0.00731600 0.00584500 -0.00432600 0.00731600 0.00584500 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 1.52883385 3.82358593 15.03382971 T 1 -0.06258200 0.00061600 -0.03846300 -0.06258200 0.00061600 -0.03846300 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 10.05801099 8.03171768 14.33947093 T 1 -0.02487300 0.04166500 0.01205700 -0.02487300 0.04166500 0.01205700 +Pt 2.28760285 5.77464084 14.24936803 T 1 -0.00254800 0.01512000 -0.00560100 -0.00254800 0.01512000 -0.00560100 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 3.80626443 0.14831326 11.09780292 T 1 -0.00391900 -0.00477100 -0.00117900 -0.00391900 -0.00477100 -0.00117900 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 5.47731307 4.98534616 13.29429541 T 1 0.00844800 0.06669800 -0.06523600 0.00844800 0.06669800 -0.06523600 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Rb 2.01990984 3.13351996 11.45298339 T 1 -0.01046100 0.00622000 0.00873900 -0.01046100 0.00622000 0.00873900 +Rb 6.69893993 0.59718851 14.33577825 T 1 0.03788300 -0.01974800 -0.04246000 0.03788300 -0.01974800 -0.04246000 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 8.34728973 3.75241543 14.83563534 T 1 -0.08511000 0.01717100 0.02566200 -0.08511000 0.01717100 0.02566200 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +S 3.48298009 7.80980323 14.33944446 T 1 0.02627900 0.00006500 0.00836300 0.02627900 0.00006500 0.00836300 +C 8.45591117 4.99238968 16.12667188 T 2 0.04744600 0.05934900 0.02492200 0.04744600 0.05934900 0.02492200 +H 7.47468595 5.23232343 16.57193156 T 2 0.06160200 0.07060900 0.10807900 0.06160200 0.07060900 0.10807900 +H 9.21097845 4.79024523 16.89857110 T 2 0.11587300 0.00452900 0.00015100 0.11587300 0.00452900 0.00015100 +H 4.78318353 3.02739418 16.26458938 T 2 -0.01480800 0.06067200 0.00495800 -0.01480800 0.06067200 0.00495800 +O 4.57155892 2.73602811 15.35998634 T 2 -0.07782900 -0.02041500 -0.00514400 -0.07782900 -0.02041500 -0.00514400 +H 3.60083350 2.99084532 15.25374142 T 2 0.13085700 -0.05169200 0.01580600 0.13085700 -0.05169200 0.01580600 +36 +Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-138.88926485 energy=-138.88926485 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-138.91838253 pbc="T T T" +Pt 9.08180703 5.92870584 14.33915996 T 1 0.00508900 -0.00830200 -0.01599000 0.00508900 -0.00830200 -0.01599000 0.00000000 +Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.54545900 0.03123800 0.91470600 0.00000000 +Pt 10.42442849 0.14328878 11.04556790 T 1 -0.00520200 0.00501000 -0.00966800 -0.00520200 0.00501000 -0.00966800 0.00000000 +Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 -0.21091800 -0.13391200 0.46124000 0.00000000 +Rb 12.08992897 5.22484205 12.80765658 T 1 -0.01161600 -0.00874900 0.00916200 -0.01161600 -0.00874900 0.00916200 0.00000000 +Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.04123500 0.27677500 0.33364300 0.00000000 +Rb 8.64067356 3.13993518 11.37464938 T 1 0.01620900 0.01029700 0.00131900 0.01620900 0.01029700 0.00131900 0.00000000 +Rb 0.52070671 0.12077474 14.82364990 T 1 0.02343000 -0.01954400 -0.00272400 0.02343000 -0.01954400 -0.00272400 0.00000000 +Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.19922900 0.00735200 0.25725700 0.00000000 +S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.10319400 0.49416700 -0.49043500 0.00000000 +S 1.41924117 3.98966650 15.02087979 T 1 0.00724700 0.00560700 0.01312200 0.00724700 0.00560700 0.01312200 0.00000000 +S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.13428200 0.35121600 -0.40745400 0.00000000 +S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 -0.50161000 -0.77496300 -0.51501400 0.00000000 +S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 -0.47068800 -0.25092000 -0.58777600 0.00000000 +S 10.36340929 7.90895353 14.28586565 T 1 0.00921900 -0.01667600 0.01066600 0.00921900 -0.01667600 0.01066600 0.00000000 +Pt 2.42326068 5.81984853 14.26535103 T 1 -0.00836000 0.01613700 0.00956900 -0.00836000 0.01613700 0.00956900 0.00000000 +Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.52824900 0.14444700 0.73586400 0.00000000 +Pt 3.85849247 0.13395797 11.06805884 T 1 0.00455900 -0.00974100 -0.00004200 0.00455900 -0.00974100 -0.00004200 0.00000000 +Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 -0.10332800 -0.18211800 0.45354000 0.00000000 +Rb 5.61343269 5.22056144 12.90693856 T 1 -0.00607900 0.01717300 -0.00101600 -0.00607900 0.01717300 -0.00101600 0.00000000 +Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.02193800 0.26453700 0.31685700 0.00000000 +Rb 2.02798618 3.05419582 11.61689266 T 1 -0.00165300 -0.01154600 -0.00305800 -0.00165300 -0.01154600 -0.00305800 0.00000000 +Rb 7.34302489 0.29637874 14.42737024 T 1 -0.00456300 -0.01214200 -0.01878800 -0.00456300 -0.01214200 -0.01878800 0.00000000 +Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.23983800 -0.07324800 0.21008400 0.00000000 +S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.35324000 0.63385200 -0.23611400 0.00000000 +S 8.06640961 3.91352975 15.02518448 T 1 0.01203100 0.01367700 0.01331700 0.01203100 0.01367700 0.01331700 0.00000000 +S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.06635300 0.35112000 -0.52999500 0.00000000 +S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 -0.52833000 -0.80620600 -0.50604600 0.00000000 +S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 -0.42921200 -0.33202700 -0.42458200 0.00000000 +S 3.80659684 7.75304674 14.28591647 T 1 0.00304300 -0.01266600 0.00878200 0.00304300 -0.01266600 0.00878200 0.00000000 +C 9.03344750 4.92141163 16.15868864 T 2 -0.01164100 -0.01888000 0.00876700 -0.01164100 -0.01888000 0.00876700 0.00000000 +H 8.45369182 5.32478985 17.00546210 T 2 -0.00604800 0.02239300 -0.01220900 -0.00604800 0.02239300 -0.01220900 0.00000000 +H 9.96881121 4.45078885 16.50122474 T 2 0.00314000 0.00459100 -0.00154400 0.00314000 0.00459100 -0.00154400 0.00000000 +H 3.49580715 0.79273915 15.20618815 T 2 -0.00995100 0.00895600 -0.00619100 -0.00995100 0.00895600 -0.00619100 0.00000000 +O 3.07677167 1.19139369 16.00635189 T 2 -0.00596700 0.00666800 -0.00071000 -0.00596700 0.00666800 -0.00071000 0.00000000 +H 2.86527691 2.12020937 15.74244841 T 2 -0.00181700 0.00643000 0.01146000 -0.00181700 0.00643000 0.01146000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz new file mode 100644 index 000000000..c88fea073 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz @@ -0,0 +1,290 @@ +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-85.1473335 energy=-85.1473335 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-85.16004503 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.07657500 -0.07750500 0.04099000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.15694400 -0.18108800 0.12259200 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.01370100 0.11315600 0.47914500 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.01309400 -0.00600600 -0.03077000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.19330100 0.02404700 -0.13177300 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.29746600 -0.10309900 0.31038000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.17465500 -0.06149300 0.02916200 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.13143700 0.08176700 0.19016000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.16196100 -0.05557600 -0.30435200 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.39347100 0.07556300 -0.32681800 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.11979500 0.09043800 -0.26998500 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.08418000 -0.08448000 -0.17007400 0.00000000 +Sr 7.52720674 2.27363223 17.61127912 T 1 0.00516500 0.02703000 -0.00526000 0.00516500 0.02703000 -0.00526000 0.00000000 +Sr 3.57428096 2.17030021 15.59894343 T 1 0.01263800 0.00274100 0.01213500 0.01263800 0.00274100 0.01213500 0.00000000 +Sr 3.56312420 6.76720857 15.32873641 T 1 0.01372300 0.00246400 -0.00445300 0.01372300 0.00246400 -0.00445300 0.00000000 +Sr 7.75105868 6.74388237 18.04055418 T 1 0.01557300 -0.00438800 -0.01495200 0.01557300 -0.00438800 -0.01495200 0.00000000 +Ag 10.83923485 8.43387720 17.91765014 T 1 0.03311500 -0.00428000 -0.00490800 0.03311500 -0.00428000 -0.00490800 0.00000000 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.02542700 -0.01828600 0.09614400 0.00000000 +Ag 4.89309281 4.64417304 18.06970352 T 1 0.01878200 0.01722900 0.00398400 0.01878200 0.01722900 0.00398400 0.00000000 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.07316200 -0.02906700 0.18128900 0.00000000 +Bi 10.74308026 4.75448933 17.87044339 T 1 -0.02952100 0.03432300 0.00321300 -0.02952100 0.03432300 0.00321300 0.00000000 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 -0.18446400 0.14015100 -0.27906700 0.00000000 +Bi 0.62564336 0.05207094 15.36556172 T 1 -0.04373400 0.01178100 0.02072600 -0.04373400 0.01178100 0.02072600 0.00000000 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.11626700 0.01100700 0.02465300 0.00000000 +H 6.51755500 4.45099954 18.82882218 T 2 0.02238800 -0.00050400 0.03177300 0.02238800 -0.00050400 0.03177300 0.00000000 +C 8.94506279 8.77434045 19.33989011 T 2 0.01663000 0.00975700 -0.00081900 0.01663000 0.00975700 -0.00081900 0.00000000 +C 5.43184916 0.72396163 17.28336091 T 2 -0.02898200 -0.01568100 -0.00311400 -0.02898200 -0.01568100 -0.00311400 0.00000000 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.89599408 energy=-79.89599408 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.13567369 2.32388169 17.65754745 T 1 0.00843600 0.02133700 -0.01094100 0.00843600 0.02133700 -0.01094100 +Sr 3.57448269 2.41844169 15.48289334 T 1 -0.02097100 0.01990800 -0.00240400 -0.02097100 0.01990800 -0.00240400 +Sr 3.42859102 6.64739073 15.37745981 T 1 -0.01077800 -0.00382500 -0.00278600 -0.01077800 -0.00382500 -0.00278600 +Sr 8.08902493 7.23823965 18.21749028 T 1 0.00132100 -0.00162200 -0.00849600 0.00132100 -0.00162200 -0.00849600 +Ag 10.88464575 9.40748990 17.82226695 T 1 0.00466200 0.01314200 -0.00383100 0.00466200 0.01314200 -0.00383100 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.92654113 4.81373399 18.21315891 T 1 0.00609800 -0.01330800 0.01471800 0.00609800 -0.01330800 0.01471800 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.67224212 5.17646828 18.65783592 T 1 0.00523500 0.00078800 -0.00617900 0.00523500 0.00078800 -0.00617900 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.57508339 -0.43639923 15.44608344 T 1 -0.02499100 0.02718800 -0.00750800 -0.02499100 0.02718800 -0.00750800 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 7.37248790 4.96062593 19.23653011 T 2 0.00259900 0.00837000 0.01477400 0.00259900 0.00837000 0.01477400 +C 6.51749356 9.44366202 19.14303412 T 2 -0.01322400 0.01434200 0.00221600 -0.01322400 0.01434200 0.00221600 +C 10.79516008 4.31723417 16.88064808 T 2 0.00500800 -0.01566400 0.00201800 0.00500800 -0.01566400 0.00201800 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.89426426 energy=-79.89426426 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.10266005 2.39336096 17.71370074 T 1 -0.00695000 0.00983600 -0.00087600 -0.00695000 0.00983600 -0.00087600 +Sr 3.43945073 2.52355525 15.43150916 T 1 -0.00124400 0.00980200 -0.00050700 -0.00124400 0.00980200 -0.00050700 +Sr 3.37908371 6.66995920 15.42329960 T 1 0.00537400 -0.00107200 -0.00202700 0.00537400 -0.00107200 -0.00202700 +Sr 8.03489517 7.48687797 18.33587333 T 1 -0.00719000 0.00176700 0.00046900 -0.00719000 0.00176700 0.00046900 +Ag 10.81899986 9.99103220 17.92813297 T 1 -0.01082800 -0.02699000 -0.00608500 -0.01082800 -0.02699000 -0.00608500 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.69487832 5.26860681 18.09816479 T 1 0.00951200 0.00464400 0.00653800 0.00951200 0.00464400 0.00653800 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.48016611 5.34476666 18.75770261 T 1 0.01087800 0.00731400 0.01454300 0.01087800 0.00731400 0.01454300 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.42930171 -0.28583641 15.42987179 T 1 0.00993900 -0.00369000 -0.00905800 0.00993900 -0.00369000 -0.00905800 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 7.00915191 5.40942101 19.29348026 T 2 0.01550400 -0.01229500 -0.00155300 0.01550400 -0.01229500 -0.00155300 +C 6.40634553 9.57572406 19.10833139 T 2 -0.00367800 -0.00825700 0.01376800 -0.00367800 -0.00825700 0.01376800 +C 10.74119768 4.42227315 16.95378971 T 2 -0.00729500 0.00508700 -0.00600900 -0.00729500 0.00508700 -0.00600900 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.83946493 energy=-79.83946493 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.28905409 2.31612712 17.76188036 T 1 -0.03557300 0.02665900 0.00207200 -0.03557300 0.02665900 0.00207200 +Sr 3.44281033 2.48398651 15.33775321 T 1 -0.00995600 0.02113900 0.01651300 -0.00995600 0.02113900 0.01651300 +Sr 3.35221282 6.66811100 15.39570001 T 1 -0.00082200 -0.00535700 0.00888100 -0.00082200 -0.00535700 0.00888100 +Sr 8.00794647 7.42582260 18.25880046 T 1 -0.00156800 0.01665400 0.02140200 -0.00156800 0.01665400 0.02140200 +Ag 10.95993658 10.32763069 18.11047210 T 1 -0.03628100 -0.04820200 -0.02558800 -0.03628100 -0.04820200 -0.02558800 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.61375224 5.26551477 18.05344477 T 1 0.02555800 -0.01017800 0.01641300 0.02555800 -0.01017800 0.01641300 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.39530662 5.37446752 18.72839495 T 1 0.01846200 0.00147900 0.00435100 0.01846200 0.00147900 0.00435100 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.37592572 -0.27190049 15.40588098 T 1 0.02731000 0.01477400 0.02651100 0.02731000 0.01477400 0.02651100 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.71458413 5.59580568 19.39501900 T 2 0.06276400 -0.06251500 -0.01343200 0.06276400 -0.06251500 -0.01343200 +C 6.44887950 9.51187109 19.01454402 T 2 -0.02144600 0.00087700 0.02169400 -0.02144600 0.00087700 0.02169400 +C 10.78482858 4.36841838 16.91103766 T 2 0.00629500 0.00646800 -0.00424000 0.00629500 0.00646800 -0.00424000 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.73808931 energy=-79.73808931 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.45129531 2.20651950 17.78741965 T 1 -0.03249700 0.04664600 0.01458200 -0.03249700 0.04664600 0.01458200 +Sr 3.47973127 2.44074468 15.27023395 T 1 0.00407800 0.03586100 0.01199800 0.00407800 0.03586100 0.01199800 +Sr 3.33731569 6.64958292 15.37366065 T 1 -0.00230400 0.01370400 0.00727000 -0.00230400 0.01370400 0.00727000 +Sr 8.04430093 7.37377823 18.17649531 T 1 -0.03135700 0.02420600 0.04386100 -0.03135700 0.02420600 0.04386100 +Ag 11.11957789 10.50058816 18.25895147 T 1 -0.02235700 -0.01348900 -0.01244900 -0.02235700 -0.01348900 -0.01244900 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.56199308 5.32171690 18.03041133 T 1 0.00975600 -0.06810200 -0.02707300 0.00975600 -0.06810200 -0.02707300 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.34783789 5.31254487 18.70492527 T 1 0.02265900 0.03088600 0.03421100 0.02265900 0.03088600 0.03421100 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.34215983 -0.27918489 15.38215567 T 1 0.03941600 0.00526800 0.02558300 0.03941600 0.00526800 0.02558300 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.46511848 5.89389754 19.41444052 T 2 0.09852600 -0.18320900 0.04309300 0.09852600 -0.18320900 0.04309300 +C 6.49679736 9.44110767 18.90405474 T 2 -0.01834600 0.03271100 0.01844700 -0.01834600 0.03271100 0.01844700 +C 10.82085714 4.28143472 16.86898006 T 2 0.00200200 0.03487300 0.00180000 0.00200200 0.03487300 0.00180000 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.54849745 energy=-79.54849745 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.52028960 2.11340129 17.78690379 T 1 -0.02093200 0.07510500 0.01782200 -0.02093200 0.07510500 0.01782200 +Sr 3.47939018 2.38117605 15.24337284 T 1 0.02316100 0.07485300 0.00560300 0.02316100 0.07485300 0.00560300 +Sr 3.34783880 6.61141357 15.36313955 T 1 -0.02854100 0.03284900 -0.00400000 -0.02854100 0.03284900 -0.00400000 +Sr 8.10099137 7.29483939 18.08191664 T 1 -0.07624100 0.07450100 0.09029300 -0.07624100 0.07450100 0.09029300 +Ag 11.15032846 10.55761925 18.28924122 T 1 0.00860300 -0.03165900 -0.00489400 0.00860300 -0.03165900 -0.00489400 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.50841524 5.41109668 18.04171860 T 1 0.01702400 -0.08219700 -0.09372600 0.01702400 -0.08219700 -0.09372600 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.30849486 5.25638518 18.68310477 T 1 -0.00035500 0.03277200 0.01849800 -0.00035500 0.03277200 0.01849800 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.31798504 -0.26885858 15.33401611 T 1 0.03269100 -0.03306000 0.06560700 0.03269100 -0.03306000 0.06560700 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.28089253 6.26047831 19.36420771 T 2 0.07924800 -0.41691800 0.07611800 0.07924800 -0.41691800 0.07611800 +C 6.50857101 9.33099900 18.86892768 T 2 0.03103300 0.20452200 -0.06905700 0.03103300 0.20452200 -0.06905700 +C 10.84935563 4.19536586 16.83242608 T 2 -0.02060300 0.05904000 0.03135600 -0.02060300 0.05904000 0.03135600 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.23399568 energy=-79.23399568 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.52834112 2.05876051 17.78055774 T 1 0.00789600 0.06770700 0.00950900 0.00789600 0.06770700 0.00950900 +Sr 3.46110703 2.32615578 15.23741975 T 1 -0.00197500 0.02818400 0.03511500 -0.00197500 0.02818400 0.03511500 +Sr 3.36102191 6.57248701 15.35970829 T 1 -0.01725900 0.03642900 0.00208000 -0.01725900 0.03642900 0.00208000 +Sr 8.16559112 7.23168991 18.01113378 T 1 -0.10659400 0.07783700 0.10102600 -0.10659400 0.07783700 0.10102600 +Ag 11.15097446 10.58164514 18.28862484 T 1 0.00395800 -0.03820400 -0.00332600 0.00395800 -0.03820400 -0.00332600 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.50362583 5.47986147 18.12512074 T 1 0.02240200 -0.09958000 -0.12412900 0.02240200 -0.09958000 -0.12412900 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.30151301 5.22521999 18.67088459 T 1 0.00499300 0.01670900 0.01124700 0.00499300 0.01670900 0.01124700 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.28715402 -0.25188322 15.27742200 T 1 0.08684600 -0.02233700 0.12534900 0.08684600 -0.02233700 0.12534900 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.22446049 6.59469133 19.30124275 T 2 0.01929700 -0.62555300 0.08651800 0.01929700 -0.62555300 0.08651800 +C 6.48497566 9.16792159 18.92030627 T 2 0.07969200 0.50169400 -0.19492900 0.07969200 0.50169400 -0.19492900 +C 10.88361394 4.14335566 16.81195172 T 2 -0.06580700 0.05375900 0.00259600 -0.06580700 0.05375900 0.00259600 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-78.96265171 energy=-78.96265171 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.52995486 2.02188674 17.77294080 T 1 0.00887500 0.01033200 0.00585100 0.00887500 0.01033200 0.00585100 +Sr 3.45091879 2.30547418 15.22483130 T 1 0.00785800 -0.00587500 -0.00015600 0.00785800 -0.00587500 -0.00015600 +Sr 3.36742513 6.55667608 15.35553454 T 1 0.00249300 0.00316300 0.00478800 0.00249300 0.00316300 0.00478800 +Sr 8.21579190 7.18946605 17.96718324 T 1 -0.00802100 -0.00013500 0.00450700 -0.00802100 -0.00013500 0.00450700 +Ag 11.14641782 10.59289909 18.29323996 T 1 -0.00157500 -0.00016800 -0.00913000 -0.00157500 -0.00016800 -0.00913000 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.49338930 5.52653489 18.18141521 T 1 0.00429800 -0.00249200 0.00669700 0.00429800 -0.00249200 0.00669700 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.30037603 5.22551753 18.67152906 T 1 0.00068300 0.00259800 -0.00512700 0.00068300 0.00259800 -0.00512700 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.23912814 -0.24234121 15.22498857 T 1 -0.00661800 0.00439400 -0.00509600 -0.00661800 0.00439400 -0.00509600 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.21761721 6.89499727 19.26339967 T 2 0.01012500 -0.00418700 -0.00546000 0.01012500 -0.00418700 -0.00546000 +C 6.45113971 8.93299413 19.01041260 T 2 0.00236600 -0.00284900 -0.01727000 0.00236600 -0.00284900 -0.01727000 +C 10.91441839 4.11622862 16.80184557 T 2 -0.00137800 -0.00913400 -0.00310100 -0.00137800 -0.00913400 -0.00310100 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.88314652 energy=-79.88314652 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sr 9.54144064 1.99776343 17.75666721 T 1 0.08598300 -0.18901200 -0.08986100 0.08598300 -0.18901200 -0.08986100 +Sr 3.45431366 2.30220471 15.21904122 T 1 0.03865400 -0.03863600 -0.06755600 0.03865400 -0.03863600 -0.06755600 +Sr 3.36518199 6.55740083 15.35059273 T 1 -0.00476300 -0.00081400 -0.05517500 -0.00476300 -0.00081400 -0.05517500 +Sr 8.25057684 7.17383306 17.94040244 T 1 0.21884100 -0.13250300 -0.16546900 0.21884100 -0.13250300 -0.16546900 +Ag 11.14815182 10.59170550 18.29943034 T 1 -0.00199000 -0.00779300 0.02747300 -0.00199000 -0.00779300 0.02747300 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ag 5.45920874 5.48610184 18.14357042 T 1 -0.23606100 -0.27901600 -0.26435800 -0.23606100 -0.27901600 -0.26435800 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 11.29628213 5.23276375 18.67572135 T 1 -0.04308000 0.04689400 0.02073600 -0.04308000 0.04689400 0.02073600 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.21208102 -0.26381235 15.20445416 T 1 -0.16075600 -0.14440700 -0.13597400 -0.16075600 -0.14440700 -0.13597400 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 6.26445212 7.28093440 19.27252619 T 2 0.31424300 2.69311400 0.07408500 0.31424300 2.69311400 0.07408500 +C 6.41894209 8.67392649 19.09749590 T 2 -0.23615200 -1.78522800 0.57595600 -0.23615200 -1.78522800 0.57595600 +C 15.26593690 12.99725231 19.31085948 T 2 0.01459600 -0.16373200 -0.00922300 0.01459600 -0.16373200 -0.00922300 +27 +Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-80.46531691 energy=-80.46531691 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-80.47141177 pbc="T T T" +Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.12501000 -0.02722700 -0.24626400 0.00000000 +Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.24572200 -0.18252500 -0.03963900 0.00000000 +Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.00003000 0.17379700 0.47350600 0.00000000 +Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.04410900 0.09565600 -0.31067300 0.00000000 +Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.10348500 0.05495500 -0.21240600 0.00000000 +Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.41493600 -0.12687200 0.32199200 0.00000000 +Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.20841200 0.09566100 -0.24205800 0.00000000 +Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.19295700 0.11877000 0.11590700 0.00000000 +Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.09624000 -0.07509900 -0.11162800 0.00000000 +Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.38660300 0.03952600 -0.20887700 0.00000000 +Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.21617200 0.05021300 -0.05769500 0.00000000 +Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.10091200 -0.09476900 -0.14091800 0.00000000 +Sr 7.92431448 2.42601209 17.43189746 T 1 -0.02030900 -0.00993500 -0.00314500 -0.02030900 -0.00993500 -0.00314500 0.00000000 +Sr 3.58709676 2.39671072 15.13930364 T 1 0.00065800 0.00043500 0.00135900 0.00065800 0.00043500 0.00135900 0.00000000 +Sr 3.50339358 6.83724100 15.33339891 T 1 -0.02152500 -0.00740200 0.02509400 -0.02152500 -0.00740200 0.02509400 0.00000000 +Sr 7.90633240 6.82029873 17.64901398 T 1 0.00559900 0.00287000 -0.00609400 0.00559900 0.00287000 -0.00609400 0.00000000 +Ag 10.81771616 8.66956237 17.88961742 T 1 0.01581300 0.02155500 0.00155200 0.01581300 0.02155500 0.00155200 0.00000000 +Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 -0.20948100 -0.03356200 0.16948000 0.00000000 +Ag 5.13282379 5.21669907 18.01931926 T 1 0.03390600 0.01547600 0.00373600 0.03390600 0.01547600 0.00373600 0.00000000 +Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.32579800 -0.06881900 0.11314600 0.00000000 +Bi 10.90286221 4.63289230 18.20037533 T 1 -0.00182600 -0.02422900 -0.02120100 -0.00182600 -0.02422900 -0.02120100 0.00000000 +Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 -0.20971100 -0.26656600 0.23558700 0.00000000 +Bi 5.07645010 8.89571266 18.12649393 T 1 -0.00443000 -0.01805500 0.00859700 -0.00443000 -0.01805500 0.00859700 0.00000000 +Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.11632200 0.27749700 0.17245900 0.00000000 +H 5.31380457 7.01916125 20.13540196 T 2 0.01371500 0.02888000 -0.00815900 0.01371500 0.02888000 -0.00815900 0.00000000 +C 5.84742506 6.96888766 19.16087598 T 2 -0.02560400 -0.02981200 0.00687300 -0.02560400 -0.02981200 0.00687300 0.00000000 +C 10.35900918 6.69481230 18.47117684 T 2 -0.01678300 -0.01042000 -0.04053200 -0.01678300 -0.01042000 -0.04053200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz new file mode 100644 index 000000000..3017dba18 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz @@ -0,0 +1,700 @@ +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-425.7277722 energy=-425.7277722 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-425.74866532 pbc="T T T" +Y 1.04795158 8.97912291 17.94707729 T 1 -0.00443600 -0.00305000 0.00387700 -0.00443600 -0.00305000 0.00387700 0.00000000 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.14014000 -0.12734600 -0.22447500 0.00000000 +Y 12.18818482 12.63389909 17.91554282 T 1 0.01106400 0.01389100 -0.00257700 0.01106400 0.01389100 -0.00257700 0.00000000 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.10965200 -0.09260900 -0.29696300 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.01871600 -0.06161600 0.46715000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.04451500 0.03292800 0.09483200 0.00000000 +Y 9.15040921 13.71014794 16.03858262 T 1 -0.00263500 0.00266400 -0.00398200 -0.00263500 0.00266400 -0.00398200 0.00000000 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.09386200 0.12821500 0.13439200 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00018200 0.09213100 0.05279900 0.00000000 +Y 9.08594239 13.68667707 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0.00000000 0.00000000 -0.17265000 -0.04649900 -0.28251900 0.00000000 +Y 12.11896771 5.43768135 17.88722904 T 1 -0.02332700 0.00255000 -0.00433100 -0.02332700 0.00255000 -0.00433100 0.00000000 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.21604800 -0.04275100 -0.23236400 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.02791400 -0.06846100 0.43522200 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01219800 0.07555100 0.07578900 0.00000000 +Y 9.07210587 6.60104264 16.12928253 T 1 0.02611100 -0.00431500 0.00241200 0.02611100 -0.00431500 0.00241200 0.00000000 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.05917900 0.12994600 0.18936500 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.02217800 0.11005400 0.12258000 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.03053800 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-0.00014600 0.00549300 -0.00216100 -0.00014600 0.00549300 -0.00216100 0.00000000 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00103800 -0.10308400 -0.69702500 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03078900 -0.06472400 0.42846400 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00531200 0.10441500 0.10256400 0.00000000 +Y 2.50539747 6.56287676 15.88636757 T 1 0.00456700 0.00293400 -0.01162900 0.00456700 0.00293400 -0.01162900 0.00000000 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.07594500 -0.00896300 0.25742000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.02141300 0.04933800 0.05665000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01723200 -0.06529500 0.43364300 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.13360500 0.18297800 0.14773700 0.00000000 +Y 3.52188513 3.06230320 15.93841683 T 1 -0.01136700 0.00353900 -0.00442900 -0.01136700 0.00353900 -0.00442900 0.00000000 +Pt 1.53091518 4.45438488 17.42897362 T 1 0.02579000 -0.01768100 0.00187700 0.02579000 -0.01768100 0.00187700 0.00000000 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.06344500 -0.01667400 -0.17286500 0.00000000 +Pt 4.25624840 8.16011778 17.34266542 T 1 -0.00060800 0.01165600 -0.01130200 -0.00060800 0.01165600 -0.01130200 0.00000000 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.06982400 0.02653800 -0.26720300 0.00000000 +O 6.57207583 7.15632870 19.48734796 T 2 -0.00663700 0.00135800 -0.00304100 -0.00663700 0.00135800 -0.00304100 0.00000000 +H 7.25067519 6.75776548 20.06566868 T 2 -0.00878600 0.01193000 0.00608200 -0.00878600 0.01193000 0.00608200 0.00000000 +C 9.40569413 8.42974926 17.81502854 T 2 0.01133500 -0.02807300 0.00042500 0.01133500 -0.02807300 0.00042500 0.00000000 +H 9.18575325 7.84397080 18.75251927 T 2 -0.00199800 -0.00832000 -0.01633200 -0.00199800 -0.00832000 -0.01633200 0.00000000 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.6687462 energy=-425.6687462 pbc="T T T" +Y 1.01798957 8.97907238 17.93976567 T 1 0.00522500 0.00046100 0.00056600 0.00522500 0.00046100 0.00056600 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.19051180 12.67266696 17.90556730 T 1 0.00082400 0.00087300 -0.00069000 0.00082400 0.00087300 -0.00069000 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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1 0.00604000 -0.00664300 0.00300300 0.00604000 -0.00664300 0.00300300 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.93203726 12.49790329 17.87528841 T 1 -0.00328600 0.00215200 0.00048700 -0.00328600 0.00215200 0.00048700 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.45371641 13.74109208 15.81400043 T 1 -0.00147700 0.00118000 -0.00126900 -0.00147700 0.00118000 -0.00126900 +Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 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-0.00412700 +Pt 1.50537890 4.44290091 17.42445945 T 1 0.00911400 0.00041100 0.00268000 0.00911400 0.00041100 0.00268000 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.23613070 8.15030362 17.36090008 T 1 -0.00120700 0.00185000 -0.00456700 -0.00120700 0.00185000 -0.00456700 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.67214338 7.13967881 19.43497686 T 2 -0.04366900 0.00944000 -0.00260500 -0.04366900 0.00944000 -0.00260500 +H 7.50118157 6.73035859 19.75416448 T 2 -0.02385500 -0.02796800 0.05769300 -0.02385500 -0.02796800 0.05769300 +C 9.42603983 8.47422124 17.78624529 T 2 -0.00378600 0.00302800 -0.00460900 -0.00378600 0.00302800 -0.00460900 +H 9.33022111 8.46179615 18.90988484 T 2 -0.01334500 -0.07136900 0.03918200 -0.01334500 -0.07136900 0.03918200 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.60332494 energy=-425.60332494 pbc="T T T" +Y 0.99285486 8.96111676 17.93595542 T 1 0.00397600 -0.00022700 0.00136700 0.00397600 -0.00022700 0.00136700 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.16679343 12.67988197 17.89728708 T 1 0.00132300 0.00110000 -0.00091300 0.00132300 0.00110000 -0.00091300 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.15265936 13.74188282 16.00758044 T 1 -0.00112000 0.00329300 0.00901700 -0.00112000 0.00329300 0.00901700 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.92941080 10.21095347 16.18382902 T 1 0.00331400 0.00275100 -0.00323300 0.00331400 0.00275100 -0.00323300 +Pt 7.67220508 11.80713795 17.38762988 T 1 -0.00723600 -0.00854900 0.00742100 -0.00723600 -0.00854900 0.00742100 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.26390753 0.95844989 17.41865376 T 1 0.00089800 -0.00619900 -0.00259500 0.00089800 -0.00619900 -0.00259500 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.81880787 1.81805088 17.84489465 T 1 0.00736600 -0.00128500 -0.00144000 0.00736600 -0.00128500 -0.00144000 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.00718663 5.31025213 17.89118592 T 1 0.01001300 0.00331000 0.00145000 0.01001300 0.00331000 0.00145000 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.07599277 6.69532803 16.21961842 T 1 0.00128300 -0.00779100 0.00025500 0.00128300 -0.00779100 0.00025500 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.99842594 2.99479676 15.95538873 T 1 -0.00558900 0.00065300 0.00832500 -0.00558900 0.00065300 0.00832500 +Pt 7.97204835 4.33524407 17.39555343 T 1 -0.01397000 0.00486800 0.00149500 -0.01397000 0.00486800 0.00149500 +Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.50671011 7.94408980 17.47644243 T 1 0.01584500 0.00192900 -0.00239700 0.01584500 0.00192900 -0.00239700 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.12793501 8.96992524 17.99948803 T 1 0.01656400 -0.01826600 0.00763000 0.01656400 -0.01826600 0.00763000 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.95619786 12.50635769 17.87449465 T 1 0.00198300 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-0.00142700 0.00304600 -0.00229000 +Pt 1.60136085 11.62268739 17.39793689 T 1 0.00649700 0.00306900 0.00212400 0.00649700 0.00306900 0.00212400 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.36826352 0.88351172 17.41584553 T 1 -0.00518400 -0.00210500 -0.00154800 -0.00518400 -0.00210500 -0.00154800 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.03494544 1.77377924 17.88271280 T 1 -0.00780700 0.00558300 -0.00528600 -0.00780700 0.00558300 -0.00528600 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.59219845 5.76196354 18.12473003 T 1 -0.02436600 -0.00733800 -0.00860000 -0.02436600 -0.00733800 -0.00860000 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.51259881 6.55213175 15.89422229 T 1 -0.00105900 -0.00409200 -0.00368400 -0.00105900 -0.00409200 -0.00368400 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.51991278 3.07332323 15.94168889 T 1 0.00244100 -0.00675900 -0.00250400 0.00244100 -0.00675900 -0.00250400 +Pt 1.47973834 4.44210911 17.42560037 T 1 0.00435900 -0.00391700 -0.00200700 0.00435900 -0.00391700 -0.00200700 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.23250057 8.12933147 17.37961346 T 1 0.00216900 0.00497000 -0.00496400 0.00216900 0.00497000 -0.00496400 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.79491120 7.13872958 19.39528589 T 2 -0.05235100 -0.00650300 0.03243800 -0.05235100 -0.00650300 0.03243800 +H 7.71121443 6.81315119 19.52478675 T 2 -0.05953600 -0.06637100 0.09170200 -0.05953600 -0.06637100 0.09170200 +C 9.42679680 8.44753088 17.76332368 T 2 -0.00251200 0.00696900 0.00280300 -0.00251200 0.00696900 0.00280300 +H 9.44787749 9.03994036 18.72776962 T 2 -0.00340000 -0.02532100 -0.00066700 -0.00340000 -0.02532100 -0.00066700 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.48854488 energy=-425.48854488 pbc="T T T" +Y 0.97891013 8.94316062 17.93530316 T 1 0.00359500 0.01200500 -0.00541600 0.00359500 0.01200500 -0.00541600 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.15674590 12.67935724 17.89770492 T 1 0.00333000 0.00757600 0.00132500 0.00333000 0.00757600 0.00132500 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.16227229 13.74155080 15.97887402 T 1 -0.00045700 0.00968400 0.00411300 -0.00045700 0.00968400 0.00411300 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.92965407 10.21930966 16.18616194 T 1 0.01228100 0.01104800 -0.02393500 0.01228100 0.01104800 -0.02393500 +Pt 7.66424331 11.85838724 17.38320714 T 1 0.00101800 -0.00767700 -0.00240600 0.00101800 -0.00767700 -0.00240600 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.24790915 0.95577229 17.41855369 T 1 0.00157900 0.00637000 -0.00020700 0.00157900 0.00637000 -0.00020700 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.80285747 1.81701461 17.84455084 T 1 0.00546100 -0.00026700 -0.00114400 0.00546100 -0.00026700 -0.00114400 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.96657763 5.30227313 17.89028614 T 1 0.00423000 0.00323600 -0.00486200 0.00423000 0.00323600 -0.00486200 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.06305150 6.71564671 16.21950188 T 1 0.00381000 -0.00734800 -0.01350000 0.00381000 -0.00734800 -0.01350000 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.01186179 2.98677247 15.92588061 T 1 -0.00141800 -0.00177800 0.00888000 -0.00141800 -0.00177800 0.00888000 +Pt 8.02162364 4.30932240 17.38977051 T 1 -0.01353200 0.01589600 0.00049700 -0.01353200 0.01589600 0.00049700 +Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.49262396 7.94118539 17.48236920 T 1 0.00911600 -0.00590800 -0.01061200 0.00911600 -0.00590800 -0.01061200 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.09163832 9.05330647 17.96277474 T 1 0.06092400 -0.03428900 -0.01364900 0.06092400 -0.03428900 -0.01364900 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.93858436 12.52707778 17.88373581 T 1 0.00549700 -0.00928500 -0.00791200 0.00549700 -0.00928500 -0.00791200 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.45184416 13.74118127 15.83092244 T 1 0.00626000 -0.00151500 0.00016400 0.00626000 -0.00151500 0.00016400 +Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.43820017 10.16342749 15.78686375 T 1 -0.00428000 -0.00506100 -0.00489000 -0.00428000 -0.00506100 -0.00489000 +Pt 1.58527868 11.61433812 17.39409220 T 1 0.00666200 0.00410400 0.00532400 0.00666200 0.00410400 0.00532400 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.37596338 0.89989104 17.41276941 T 1 0.00570200 -0.00846100 -0.00140400 0.00570200 -0.00846100 -0.00140400 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.07027922 1.73911197 17.87395840 T 1 -0.00788400 0.01565100 -0.00114200 -0.00788400 0.01565100 -0.00114200 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.69253133 5.78491719 18.13576425 T 1 -0.03747400 -0.01506700 -0.02661300 -0.03747400 -0.01506700 -0.02661300 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.52355225 6.54389659 15.89799733 T 1 0.00166800 0.00211300 0.00016500 0.00166800 0.00211300 0.00016500 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.51230667 3.07880362 15.94303089 T 1 0.00272900 -0.00494800 0.00635800 0.00272900 -0.00494800 0.00635800 +Pt 1.44489431 4.44262040 17.41722430 T 1 0.00522300 0.00108300 0.00569200 0.00522300 0.00108300 0.00569200 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.24092746 8.11325706 17.39030890 T 1 0.00759200 0.00029200 -0.00224700 0.00759200 0.00029200 -0.00224700 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.96947001 7.16983355 19.28360995 T 2 -0.07092800 -0.02042500 0.07298900 -0.07092800 -0.02042500 0.07298900 +H 7.93876279 6.99159552 19.21556957 T 2 -0.09643400 -0.14048600 0.16427700 -0.09643400 -0.14048600 0.16427700 +C 9.41043457 8.46252344 17.76084639 T 2 0.02315000 0.01081100 -0.02885100 0.02315000 0.01081100 -0.02885100 +H 9.44738973 9.13183814 18.67361986 T 2 0.00152200 -0.01841400 -0.00649000 0.00152200 -0.01841400 -0.00649000 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.29695234 energy=-425.29695234 pbc="T T T" +Y 0.97011148 8.92978374 17.93237795 T 1 0.00301300 0.01139200 -0.00018100 0.00301300 0.01139200 -0.00018100 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.15355926 12.67617074 17.89884722 T 1 0.00852500 0.01369400 0.00214200 0.00852500 0.01369400 0.00214200 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.17063686 13.72891472 15.96942335 T 1 0.00556200 0.00637500 -0.00604800 0.00556200 0.00637500 -0.00604800 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.91215242 10.18330196 16.23746845 T 1 0.02642700 0.06976500 -0.05615400 0.02642700 0.06976500 -0.05615400 +Pt 7.66190211 11.87244694 17.38761594 T 1 -0.00194800 0.00644800 -0.01665700 -0.00194800 0.00644800 -0.01665700 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.24100115 0.95146397 17.41797736 T 1 0.00587500 0.00762400 -0.00046700 0.00587500 0.00762400 -0.00046700 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.79884539 1.81727579 17.84208450 T 1 0.00318000 -0.00279400 -0.00292100 0.00318000 -0.00279400 -0.00292100 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.95796231 5.29887883 17.89096556 T 1 -0.00204500 -0.01017100 -0.00402800 -0.00204500 -0.01017100 -0.00402800 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 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0.00000000 0.00000000 0.00000000 +Pt 11.48181268 7.93165047 17.49627455 T 1 -0.00876000 0.00217200 -0.01420100 -0.00876000 0.00217200 -0.01420100 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.01089467 9.12135059 17.95917028 T 1 0.09627300 -0.03468000 -0.04485500 0.09627300 -0.03468000 -0.04485500 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.92795504 12.54082338 17.88684956 T 1 0.00449100 -0.01050900 0.00045300 0.00449100 -0.01050900 0.00045300 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.44836541 13.73957901 15.83045706 T 1 0.00782200 -0.00124700 0.00186100 0.00782200 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0.00000000 +Y 7.09039722 1.71006910 17.86515929 T 1 -0.00574900 0.01293600 0.00584500 -0.00574900 0.01293600 0.00584500 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.76023757 5.80600489 18.15682271 T 1 -0.03292900 -0.02284400 -0.03747800 -0.03292900 -0.02284400 -0.03747800 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.52920062 6.53614801 15.89308510 T 1 0.00110500 0.00124300 0.00472600 0.00110500 0.00124300 0.00472600 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.51405684 3.08003415 15.94306575 T 1 -0.00671400 -0.00310600 0.00180100 -0.00671400 -0.00310600 0.00180100 +Pt 1.43619899 4.44325966 17.41289307 T 1 0.00409000 -0.00088000 0.00457000 0.00409000 -0.00088000 0.00457000 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.22999020 8.09765856 17.40392198 T 1 0.01696300 -0.00178300 -0.00325700 0.01696300 -0.00178300 -0.00325700 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 7.10210364 7.18236088 19.17055948 T 2 -0.09132600 0.00803900 0.15499100 -0.09132600 0.00803900 0.15499100 +H 8.08858379 7.23317579 18.92109238 T 2 -0.21667800 -0.25979200 0.27458300 -0.21667800 -0.25979200 0.27458300 +C 9.37606935 8.43079788 17.82535101 T 2 0.06358900 0.04340600 -0.12282700 0.06358900 0.04340600 -0.12282700 +H 9.43652541 9.13107214 18.71041734 T 2 -0.00056000 0.00309000 -0.00655000 -0.00056000 0.00309000 -0.00655000 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.08777683 energy=-425.08777683 pbc="T T T" +Y 0.96570317 8.92667196 17.93140291 T 1 -0.00934900 -0.00023300 -0.00355200 -0.00934900 -0.00023300 -0.00355200 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.14972612 12.67059466 17.89780994 T 1 0.00320200 0.00470800 0.00163300 0.00320200 0.00470800 0.00163300 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.17271046 13.71590718 15.97008218 T 1 0.00908200 -0.00444800 -0.00427400 0.00908200 -0.00444800 -0.00427400 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.88791957 10.13629691 16.28173105 T 1 -0.01085300 0.00499800 0.00690100 -0.01085300 0.00499800 0.00690100 +Pt 7.65863098 11.86686891 17.38928160 T 1 -0.00134300 -0.00415100 -0.00208100 -0.00134300 -0.00415100 -0.00208100 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.23926073 0.94720798 17.41788566 T 1 0.00084600 -0.00103500 -0.00257800 0.00084600 -0.00103500 -0.00257800 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.79663504 1.81604560 17.84035245 T 1 0.00255900 -0.00193900 -0.00347800 0.00255900 -0.00193900 -0.00347800 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.95594468 5.29748484 17.89134150 T 1 -0.00275800 -0.00458900 -0.00230900 -0.00275800 -0.00458900 -0.00230900 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.03639177 6.71660554 16.27371426 T 1 -0.00451300 -0.01465700 0.00046000 -0.00451300 -0.01465700 0.00046000 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.02539353 2.97150788 15.90062991 T 1 0.00345200 -0.00569800 0.00083300 0.00345200 -0.00569800 0.00083300 +Pt 8.05736328 4.26119122 17.39194485 T 1 -0.00027300 -0.00943000 -0.00297100 -0.00027300 -0.00943000 -0.00297100 +Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.47288876 7.92527411 17.50212325 T 1 0.00906800 -0.00973600 -0.00132700 0.00906800 -0.00973600 -0.00132700 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.93621357 9.14502832 17.98926935 T 1 -0.00251800 0.00157400 -0.00243800 -0.00251800 0.00157400 -0.00243800 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.92268308 12.54896916 17.89061996 T 1 -0.00315200 0.00024700 0.00112400 -0.00315200 0.00024700 0.00112400 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.44802655 13.73930045 15.82864196 T 1 0.00169600 -0.00172700 0.00019500 0.00169600 -0.00172700 0.00019500 +Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.44046754 10.15883547 15.79886762 T 1 -0.00163000 -0.00344000 -0.00184600 -0.00163000 -0.00344000 -0.00184600 +Pt 1.57658369 11.60861649 17.39453789 T 1 -0.00066300 0.00057000 -0.00080500 -0.00066300 0.00057000 -0.00080500 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.37786623 0.91080877 17.40967586 T 1 0.00516900 0.00430700 0.00107300 0.00516900 0.00430700 0.00107300 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.09446939 1.69693581 17.86354220 T 1 0.00458600 -0.00244800 -0.00308200 0.00458600 -0.00244800 -0.00308200 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.80010244 5.82936030 18.19198542 T 1 -0.00659000 -0.01676600 -0.00705600 -0.00659000 -0.01676600 -0.00705600 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.52895375 6.53233804 15.89098729 T 1 -0.00223300 -0.00593700 -0.00520500 -0.00223300 -0.00593700 -0.00520500 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.51090089 3.07890793 15.94174666 T 1 -0.00582500 -0.00430700 0.00134900 -0.00582500 -0.00430700 0.00134900 +Pt 1.43250448 4.44424994 17.41252104 T 1 -0.00004200 -0.00089200 0.00027600 -0.00004200 -0.00089200 0.00027600 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.21440649 8.09401276 17.40830981 T 1 -0.00190600 -0.00014900 0.00646400 -0.00190600 -0.00014900 0.00646400 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 7.17787008 7.18289862 19.04575754 T 2 0.02051300 0.01403600 -0.00672900 0.02051300 0.01403600 -0.00672900 +H 8.27766114 7.43871352 18.68398802 T 2 -0.02314300 -0.00637800 0.01388300 -0.02314300 -0.00637800 0.01388300 +C 9.33345310 8.37604534 17.91542024 T 2 0.02705000 0.00375000 -0.01366200 0.02705000 0.00375000 -0.01366200 +H 9.43969290 9.14435354 18.73256982 T 2 -0.00581000 0.00565300 0.01471500 -0.00581000 0.00565300 0.01471500 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.61208103 energy=-425.61208103 pbc="T T T" +Y 0.96252100 8.92511588 17.93083593 T 1 -0.03665800 -0.00846400 -0.01143600 -0.03665800 -0.00846400 -0.01143600 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.14921633 12.66823271 17.89709420 T 1 -0.00191800 -0.01650300 -0.00429300 -0.00191800 -0.01650300 -0.00429300 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.17191750 13.71261072 15.97116961 T 1 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.79645680 1.81604995 17.84007435 T 1 0.00229300 -0.00081100 -0.00477600 0.00229300 -0.00081100 -0.00477600 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.95642220 5.29897694 17.89021243 T 1 0.00056600 0.00672900 -0.01062000 0.00056600 0.00672900 -0.01062000 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.03444514 6.70400801 16.26001176 T 1 -0.00482800 -0.11375300 -0.11514500 -0.00482800 -0.11375300 -0.11514500 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 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0.00000000 +Y 3.44034958 10.15849295 15.79803645 T 1 -0.00806100 -0.00292300 -0.01385000 -0.00806100 -0.00292300 -0.01385000 +Pt 1.57661762 11.60861955 17.39454627 T 1 -0.00138200 0.00166800 0.00146900 -0.00138200 0.00166800 0.00146900 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.37848617 0.91174537 17.40943461 T 1 0.01017700 0.00457000 0.00137500 0.01017700 0.00457000 0.00137500 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.09650045 1.69638243 17.86225438 T 1 0.01952500 0.00405500 -0.01564800 0.01952500 0.00405500 -0.01564800 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79306984 5.82723187 18.20563606 T 1 -0.06716800 -0.03058100 0.12693500 -0.06716800 -0.03058100 0.12693500 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.52839760 6.53231804 15.88821645 T 1 -0.00521100 -0.00153100 -0.02913200 -0.00521100 -0.00153100 -0.02913200 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.50941097 3.07744506 15.94017592 T 1 -0.01705400 -0.01609700 -0.00497300 -0.01705400 -0.01609700 -0.00497300 +Pt 1.43303360 4.44542710 17.41198459 T 1 0.00324200 0.01209000 -0.00583900 0.00324200 0.01209000 -0.00583900 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.19878116 8.09874675 17.40254199 T 1 -0.11573300 0.04339100 -0.04911100 -0.11573300 0.04339100 -0.04911100 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 7.04143603 7.18783198 19.05348798 T 2 -1.11134700 0.04527400 0.07011900 -1.11134700 0.04527400 0.07011900 +H 8.50556233 7.55116230 18.58046181 T 2 1.78931400 0.88689700 -0.82051600 1.78931400 0.88689700 -0.82051600 +C 9.28975199 8.33871752 17.97564918 T 2 -0.34730600 -0.30505700 0.47259800 -0.34730600 -0.30505700 0.47259800 +H 9.43987466 9.14909148 18.73565603 T 2 -0.00387800 0.03000600 0.05461700 -0.00387800 0.03000600 0.05461700 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-426.21712076 energy=-426.21712076 pbc="T T T" +Y 0.96510937 8.92378033 17.92707958 T 1 -0.00116900 0.00305100 -0.00413300 -0.00116900 0.00305100 -0.00413300 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.14535702 12.66015336 17.89494927 T 1 0.00166200 -0.01235700 -0.00481100 0.00166200 -0.01235700 -0.00481100 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.16920034 13.70219066 15.97611037 T 1 -0.00620900 -0.02484300 0.00825300 -0.00620900 -0.02484300 0.00825300 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.86946510 10.09404317 16.29895109 T 1 -0.05727400 -0.04020300 0.01767400 -0.05727400 -0.04020300 0.01767400 +Pt 7.66145868 11.85001555 17.39264349 T 1 -0.00483200 -0.03924000 0.00006600 -0.00483200 -0.03924000 0.00006600 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.23772267 0.94080038 17.41656465 T 1 0.00129800 -0.01479700 -0.00581900 0.00129800 -0.01479700 -0.00581900 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.79387774 1.81768273 17.83915317 T 1 -0.00452400 0.00227600 -0.00175300 -0.00452400 0.00227600 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0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.85069443 10.08998235 16.29870982 T 1 -0.00127200 -0.01480200 0.00118700 -0.00127200 -0.01480200 0.00118700 +Pt 7.65876310 11.81255677 17.39793703 T 1 0.00241900 -0.02351900 -0.00022900 0.00241900 -0.02351900 -0.00022900 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.23603135 0.92972092 17.41339341 T 1 -0.00023500 -0.00571200 0.00113800 -0.00023500 -0.00571200 0.00113800 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.78130221 1.82704527 17.83917169 T 1 -0.00408600 0.00063700 -0.00262100 -0.00408600 0.00063700 -0.00262100 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 11.98514522 5.32252465 17.87689877 T 1 0.01453800 0.00419400 -0.00906700 0.01453800 0.00419400 -0.00906700 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.04943399 6.69682453 16.20035179 T 1 0.01229100 -0.00596500 -0.01345800 0.01229100 -0.00596500 -0.01345800 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 10.01944692 2.98254916 15.92546864 T 1 -0.00506300 -0.00222200 0.00847500 -0.00506300 -0.00222200 0.00847500 +Pt 8.03575533 4.32242294 17.38865399 T 1 -0.02011700 0.03365400 -0.00569000 -0.02011700 0.03365400 -0.00569000 +Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 11.51050232 7.95501189 17.47973633 T 1 0.01892800 0.01047100 0.00624600 0.01892800 0.01047100 0.00624600 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.87185217 9.01259799 18.12075561 T 1 -0.00072000 -0.03872100 0.03613600 -0.00072000 -0.03872100 0.03613600 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 4.93648617 12.54920807 17.88324423 T 1 0.00510200 -0.00703900 -0.00503500 0.00510200 -0.00703900 -0.00503500 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.44892617 13.74789298 15.83406702 T 1 0.00653200 0.00012800 -0.00158200 0.00653200 0.00012800 -0.00158200 +Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.43610176 10.16804076 15.78121967 T 1 -0.00530600 0.00629600 -0.01041400 -0.00530600 0.00629600 -0.01041400 +Pt 1.57669246 11.61663065 17.39135174 T 1 0.00651900 0.00716800 -0.00304800 0.00651900 0.00716800 -0.00304800 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.39836412 0.91545108 17.40427975 T 1 0.01205600 -0.00135300 -0.00205700 0.01205600 -0.00135300 -0.00205700 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 7.10190598 1.74614025 17.86035601 T 1 0.00204200 0.01720700 0.00121700 0.00204200 0.01720700 0.00121700 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.64750822 5.78059052 18.22856597 T 1 -0.05464400 -0.00615100 0.00460000 -0.05464400 -0.00615100 0.00460000 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50650339 6.53396296 15.85370351 T 1 -0.00907400 0.00367100 -0.01473700 -0.00907400 0.00367100 -0.01473700 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Y 3.50093018 3.07206749 15.93242766 T 1 -0.00594600 -0.00572700 0.00001100 -0.00594600 -0.00572700 0.00001100 +Pt 1.45756193 4.45081570 17.41624427 T 1 0.01419500 0.00315300 0.00405200 0.01419500 0.00315300 0.00405200 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Pt 4.09547080 8.11688954 17.39473476 T 1 -0.03405200 0.00088900 0.00045600 -0.03405200 0.00088900 0.00045600 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +O 6.59047515 7.26354833 19.21997339 T 2 -0.15404800 0.01477600 0.07527800 -0.15404800 0.01477600 0.07527800 +H 8.98859101 7.54974594 18.62083261 T 2 0.13716500 -0.02562900 0.07355200 0.13716500 -0.02562900 0.07355200 +C 9.36117219 8.40148684 18.00239173 T 2 0.04114900 0.03310700 -0.01953700 0.04114900 0.03310700 -0.01953700 +H 9.46010451 9.24431773 18.73541375 T 2 0.01118500 0.04365200 -0.00206200 0.01118500 0.04365200 -0.00206200 +68 +Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-426.46804446 energy=-426.46804446 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-426.48754171 pbc="T T T" +Y 1.04185178 8.96072289 17.94611827 T 1 -0.02034800 -0.00014100 0.00147700 -0.02034800 -0.00014100 0.00147700 0.00000000 +Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.11980700 -0.17621300 -0.23021300 0.00000000 +Y 12.14431474 12.62239387 17.89243223 T 1 -0.00095700 -0.00373100 0.00179300 -0.00095700 -0.00373100 0.00179300 0.00000000 +Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.08569600 -0.10127900 -0.35540800 0.00000000 +Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03232200 -0.05885800 0.46989600 0.00000000 +Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.03604700 0.04276300 0.08908900 0.00000000 +Y 9.15046587 13.67202596 16.00781043 T 1 0.00343200 0.01161600 0.00459200 0.00343200 0.01161600 0.00459200 0.00000000 +Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.05999700 0.11699500 0.10385100 0.00000000 +Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00112300 0.08282300 0.04331400 0.00000000 +Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.02982000 -0.05814500 0.43079700 0.00000000 +Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.18663000 -0.14807800 0.35065100 0.00000000 +Y 9.85450325 10.06416480 16.29951196 T 1 -0.00553700 0.00775200 0.00951400 -0.00553700 0.00775200 0.00951400 0.00000000 +Pt 7.66998244 11.74902376 17.40538819 T 1 -0.00791700 0.00283800 -0.00259900 -0.00791700 0.00283800 -0.00259900 0.00000000 +Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.11461000 0.02155700 -0.39757000 0.00000000 +Pt 11.21943041 0.89762141 17.41441868 T 1 -0.00040900 0.00641600 0.00638700 -0.00040900 0.00641600 0.00638700 0.00000000 +Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.01648100 -0.04531800 -0.21491000 0.00000000 +Y 0.74523005 1.84417150 17.83035610 T 1 0.00291500 -0.00560900 0.01329900 0.00291500 -0.00560900 0.01329900 0.00000000 +Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.21200300 0.01016800 -0.24871000 0.00000000 +Y 12.10585280 5.38172898 17.89510011 T 1 -0.00634200 -0.00337900 -0.01671100 -0.00634200 -0.00337900 -0.01671100 0.00000000 +Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.23981300 -0.05877300 -0.11861000 0.00000000 +Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.02672600 -0.06730500 0.43135200 0.00000000 +Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01020400 0.08208800 0.07300700 0.00000000 +Y 9.08960800 6.68629559 16.22825064 T 1 -0.00811100 0.01955200 0.00244900 -0.00811100 0.01955200 0.00244900 0.00000000 +Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.04891400 0.14183800 0.06143900 0.00000000 +Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.03166100 0.11333000 0.10251500 0.00000000 +Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.02568200 -0.07715400 0.42745600 0.00000000 +Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.13866400 -0.17863000 0.15364500 0.00000000 +Y 10.02598470 3.00353120 15.98050110 T 1 -0.00491500 0.01425500 0.00215200 -0.00491500 0.01425500 0.00215200 0.00000000 +Pt 7.95632743 4.35375548 17.37707547 T 1 -0.01951000 0.00339800 0.00175300 -0.01951000 0.00339800 0.00175300 0.00000000 +Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.04597300 0.03638700 -0.22775600 0.00000000 +Pt 11.56501830 7.99585741 17.48721180 T 1 -0.01503100 0.00563700 -0.00339400 -0.01503100 0.00563700 -0.00339400 0.00000000 +Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.10205200 -0.03790600 -0.25404200 0.00000000 +Y 6.88937199 8.92043378 18.16650886 T 1 -0.00970300 0.03658200 -0.01356700 -0.00970300 0.03658200 -0.01356700 0.00000000 +Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.00218200 0.09850300 -0.74024200 0.00000000 +Y 4.95782188 12.52168732 17.87990633 T 1 -0.00104200 0.00266800 -0.00927200 -0.00104200 0.00266800 -0.00927200 0.00000000 +Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.03110600 0.07761100 -0.51864100 0.00000000 +Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03099300 -0.05217000 0.42401200 0.00000000 +Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00168600 0.13054200 0.03409400 0.00000000 +Y 2.46226170 13.76311481 15.83949784 T 1 -0.00209800 0.00414200 -0.00989400 -0.00209800 0.00414200 -0.00989400 0.00000000 +Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02185400 -0.11405400 0.23103200 0.00000000 +Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01602400 0.08553800 0.06166400 0.00000000 +Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01963300 -0.07595100 0.42817500 0.00000000 +Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02359400 0.13560100 0.27691500 0.00000000 +Y 3.43745506 10.17758748 15.75805369 T 1 0.00020500 -0.00019200 0.00635300 0.00020500 -0.00019200 0.00635300 0.00000000 +Pt 1.59659262 11.64065662 17.38672574 T 1 0.00499400 -0.00820400 0.00976200 0.00499400 -0.00820400 0.00976200 0.00000000 +Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.01241500 -0.03310000 -0.29031400 0.00000000 +Pt 4.44855541 0.90093784 17.40228493 T 1 -0.01928700 0.00014800 0.00043500 -0.01928700 0.00014800 0.00043500 0.00000000 +Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.03638000 -0.03581500 -0.29756800 0.00000000 +Y 7.13447034 1.75402360 17.86794949 T 1 -0.02758200 0.00586800 0.00430500 -0.02758200 0.00586800 0.00430500 0.00000000 +Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.03785900 -0.02112900 -0.67051200 0.00000000 +Y 5.50372088 5.74764168 18.22549661 T 1 0.01205400 0.02432600 0.02501100 0.01205400 0.02432600 0.02501100 0.00000000 +Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00645000 -0.09435600 -0.73339900 0.00000000 +Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03376200 -0.06551900 0.42749900 0.00000000 +Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00255000 0.09263600 0.11518900 0.00000000 +Y 2.49393605 6.54552454 15.84716036 T 1 -0.00724400 -0.00349700 0.00180800 -0.00724400 -0.00349700 0.00180800 0.00000000 +Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02351500 -0.08477200 0.25554200 0.00000000 +Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.04233600 0.04209200 0.08079900 0.00000000 +Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01938000 -0.05986900 0.43368800 0.00000000 +Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.19490900 0.24923800 0.21847400 0.00000000 +Y 3.50387974 3.05478865 15.92957912 T 1 0.01109700 0.00250200 -0.00630700 0.01109700 0.00250200 -0.00630700 0.00000000 +Pt 1.53557943 4.44892274 17.43788419 T 1 0.00369100 -0.00677400 -0.00651300 0.00369100 -0.00677400 -0.00651300 0.00000000 +Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.08247200 -0.01225000 -0.17754800 0.00000000 +Pt 4.06603015 8.14673346 17.39516725 T 1 0.00048500 -0.00715500 -0.00878200 0.00048500 -0.00715500 -0.00878200 0.00000000 +Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.11409800 0.01744300 -0.27771200 0.00000000 +O 6.37850637 7.24335595 19.27882197 T 2 -0.01208400 -0.04704400 -0.01079700 -0.01208400 -0.04704400 -0.01079700 0.00000000 +H 9.18160632 7.58245649 18.78083186 T 2 -0.01162200 0.00383600 0.01448700 -0.01162200 0.00383600 0.01448700 0.00000000 +C 9.41245155 8.39911606 18.05662629 T 2 -0.00739400 0.00242000 0.00255600 -0.00739400 0.00242000 0.00255600 0.00000000 +H 9.47944398 9.32374342 18.69283613 T 2 -0.00881100 0.01126300 0.00876100 -0.00881100 0.01126300 0.00876100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz new file mode 100644 index 000000000..4a033cb3b --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz @@ -0,0 +1,1030 @@ +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-491.7689253 energy=-491.7689253 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-491.7710883 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.06973100 -0.07378800 0.30892800 0.00000000 +Ga 7.81934442 2.18316206 13.49324993 T 1 0.00203900 -0.00969700 0.01074600 0.00203900 -0.00969700 0.01074600 0.00000000 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01845500 0.35002800 -0.36905900 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.03175600 -0.20241600 0.00709200 0.00000000 +Ga 4.79443270 12.81166693 11.12217031 T 1 0.00833400 -0.02750200 -0.01008500 0.00833400 -0.02750200 -0.01008500 0.00000000 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00097200 -0.91604500 0.80248500 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.03840600 0.45752900 0.60031300 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.06161400 -0.01982000 -0.22969300 0.00000000 +Ir 3.26827375 10.84886464 11.95896111 T 1 0.01643600 0.00243400 -0.01716400 0.01643600 0.00243400 -0.01716400 0.00000000 +Ir 6.30008159 10.82769007 11.95782833 T 1 -0.00760300 0.00248200 0.00638600 -0.00760300 0.00248200 0.00638600 0.00000000 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.04026000 0.47676900 0.58622000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.07297700 -0.01143300 -0.20704100 0.00000000 +Ir 6.32772793 0.13899526 14.01063450 T 1 -0.00355900 -0.01316900 0.03007100 -0.00355900 -0.01316900 0.03007100 0.00000000 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.02270700 0.38959100 -0.29325200 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.08096400 -0.02567700 -0.13922100 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.10477800 0.10889200 0.03406000 0.00000000 +Ir 9.42250374 0.22559379 13.99283356 T 1 -0.01290100 0.00090900 0.00775900 -0.01290100 0.00090900 0.00775900 0.00000000 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.00241400 0.31330100 -0.35325000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00223800 -0.12482900 -0.08098200 0.00000000 +Zn 1.74018083 12.80262876 11.13365571 T 1 0.02199200 -0.00639300 -0.02058500 0.02199200 -0.00639300 -0.02058500 0.00000000 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00843600 -0.50124200 0.08186200 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.01478100 -0.07380500 0.00547900 0.00000000 +Zn 10.90384018 2.32770957 13.67512083 T 1 0.00494600 0.00113300 0.01085100 0.00494600 0.00113300 0.01085100 0.00000000 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00072400 0.00389400 -0.78660500 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.01089500 -0.12844000 0.43931100 0.00000000 +Ga 4.78447139 8.97322688 12.94860404 T 1 0.00585500 -0.02932100 -0.01111700 0.00585500 -0.02932100 -0.01111700 0.00000000 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.04767300 0.33857400 -0.41448500 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.01239600 -0.10140500 -0.21069800 0.00000000 +Ga 7.83097870 5.98233127 11.63656691 T 1 -0.04070500 0.02152100 0.00446500 -0.04070500 0.02152100 0.00446500 0.00000000 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.01741100 -0.94836800 0.79419800 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.00653300 0.51133000 0.53544800 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.06402200 -0.03021000 -0.18296600 0.00000000 +Ir 6.22985660 4.07112098 12.66946950 T 1 0.01069700 0.00289400 -0.01730600 0.01069700 0.00289400 -0.01730600 0.00000000 +Ir 9.32496513 4.04415342 12.53328836 T 1 0.00753900 -0.01534200 0.00644200 0.00753900 -0.01534200 0.00644200 0.00000000 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00786500 0.49651900 0.60058500 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.11825200 -0.26687300 -0.37557500 0.00000000 +Ir 3.30543879 6.91705025 13.48974316 T 1 -0.00857900 0.01781800 0.03562600 -0.00857900 0.01781800 0.03562600 0.00000000 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00224600 0.35404600 -0.32640200 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.16639700 0.14833500 -0.08168000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.15874600 -0.01669600 -0.00509900 0.00000000 +Ir 6.30782792 6.84728930 13.44567815 T 1 -0.00681200 0.00199600 0.01377200 -0.00681200 0.00199600 0.01377200 0.00000000 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00450900 0.34976800 -0.29208200 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.02781800 -0.10713600 -0.13393300 0.00000000 +Zn 4.77219032 6.08011191 11.54578532 T 1 0.02336900 -0.00574400 0.01746800 0.02336900 -0.00574400 0.01746800 0.00000000 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00911500 -0.52461500 0.08316300 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.16103500 -0.06702100 0.19575000 0.00000000 +Zn 7.78372763 9.09712748 13.14473745 T 1 0.00268900 -0.02619100 0.00087400 0.00268900 -0.02619100 0.00087400 0.00000000 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.00261800 -0.01245600 -0.85665300 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.04240000 -0.09397700 0.29125200 0.00000000 +Ga 1.74401370 2.22209721 13.48203770 T 1 0.01115500 0.00643500 -0.00202000 0.01115500 0.00643500 -0.00202000 0.00000000 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01180900 0.36512900 -0.37225100 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.01828000 -0.19774600 -0.00820400 0.00000000 +Ga -1.34915009 12.80481771 11.14141233 T 1 0.00691900 -0.01003100 -0.00682000 0.00691900 -0.01003100 -0.00682000 0.00000000 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00213500 -0.92780100 0.81079600 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.01852100 0.48271100 0.60683600 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.06564400 -0.01302400 -0.12233000 0.00000000 +Ir -2.85941158 10.82453056 11.97864340 T 1 -0.02683700 0.00871800 -0.02375600 -0.02683700 0.00871800 -0.02375600 0.00000000 +Ir 0.18562242 10.84199230 11.97458513 T 1 0.00348800 -0.00291000 -0.00540600 0.00348800 -0.00291000 -0.00540600 0.00000000 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.02389500 0.48340700 0.62140300 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.03746300 -0.00533600 -0.15453400 0.00000000 +Ir 0.17555633 0.24678989 13.99481751 T 1 0.00490300 0.00117100 0.01463300 0.00490300 0.00117100 0.01463300 0.00000000 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00305100 0.31119900 -0.33099300 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.07058300 0.11661900 0.00095700 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.06375200 0.01383200 -0.16077700 0.00000000 +Ir 3.20124430 0.16718004 14.01707480 T 1 0.02082400 -0.02020700 0.03332400 0.02082400 -0.02020700 0.03332400 0.00000000 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.02503600 0.38530500 -0.29176900 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00002700 -0.14299600 -0.08511200 0.00000000 +Zn -4.40506853 12.79654025 11.13229806 T 1 -0.01238800 -0.04187200 -0.02191400 -0.01238800 -0.04187200 -0.02191400 0.00000000 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.01263300 -0.50574200 0.08357500 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.00032200 -0.08651600 0.12883200 0.00000000 +Zn 4.78096356 2.13954046 13.64844057 T 1 0.00003000 -0.00481000 -0.00240100 0.00003000 -0.00481000 -0.00240100 0.00000000 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 -0.00841800 -0.00919300 -0.80081700 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.01173500 -0.07734600 0.35241900 0.00000000 +Ga -1.35019551 8.95593305 12.95473722 T 1 0.00678900 0.03528400 -0.01161500 0.00678900 0.03528400 -0.01161500 0.00000000 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.03315800 0.34902800 -0.40258700 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00464400 -0.20040700 0.04417000 0.00000000 +Ga 1.76124531 6.00053929 11.67515827 T 1 0.00228600 0.02409500 0.00822200 0.00228600 0.02409500 0.00822200 0.00000000 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.00378400 -0.94896900 0.81005600 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.00439800 0.48565500 0.58793200 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.23494000 -0.25976100 -0.40580700 0.00000000 +Ir 0.23579819 4.07240348 12.52764643 T 1 0.00145100 -0.03471300 -0.02127700 0.00145100 -0.03471300 -0.02127700 0.00000000 +Ir 3.35814646 4.08245870 12.65106332 T 1 -0.00223600 -0.02080600 0.00943300 -0.00223600 -0.02080600 0.00943300 0.00000000 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.02169300 0.51304900 0.56465900 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00983100 0.01821100 -0.05287600 0.00000000 +Ir -3.01901437 6.99450629 13.42765223 T 1 0.00805400 0.01401500 0.00529300 0.00805400 0.01401500 0.00529300 0.00000000 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.04046000 0.35608200 -0.32585500 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.08185100 -0.08087600 -0.09570900 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.08098700 -0.06243000 -0.10850300 0.00000000 +Ir 0.29779721 7.01448395 13.41575129 T 1 -0.03198700 -0.00133500 0.01328600 -0.03198700 -0.00133500 0.01328600 0.00000000 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.04198400 0.36301100 -0.34132700 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.03664500 -0.11673200 -0.12252500 0.00000000 +Zn -1.34558494 6.00988176 11.74582248 T 1 0.00020600 0.00649600 -0.02402900 0.00020600 0.00649600 -0.02402900 0.00000000 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00088900 -0.51224700 0.08110500 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.15532800 -0.01495800 0.22833400 0.00000000 +Zn 1.76480635 9.08847717 13.09249355 T 1 0.01660700 -0.00462600 0.01988500 0.01660700 -0.00462600 0.01988500 0.00000000 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00996400 0.00497900 -0.79155800 0.00000000 +H 3.84733173 7.29859422 16.22305160 T 2 -0.01245900 0.01645400 -0.00309800 -0.01245900 0.01645400 -0.00309800 0.00000000 +H 2.31551961 7.42589879 16.00833972 T 2 -0.01494800 -0.02803300 -0.00932400 -0.01494800 -0.02803300 -0.00932400 0.00000000 +O 3.06597840 6.80726103 15.90226511 T 2 0.03661600 -0.00753500 -0.00354200 0.03661600 -0.00753500 -0.00354200 0.00000000 +C 4.82301161 5.34859002 13.80745995 T 2 0.00909300 0.01076200 -0.00472900 0.00909300 0.01076200 -0.00472900 0.00000000 +H 4.79050130 5.08111140 14.88342739 T 2 -0.00171000 -0.00284200 -0.00735800 -0.00171000 -0.00284200 -0.00735800 0.00000000 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.40621479 energy=-491.40621479 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85149276 2.15261676 13.52796000 T 1 -0.00074000 0.00802700 -0.00469700 -0.00074000 0.00802700 -0.00469700 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79635165 12.84750434 11.07808400 T 1 -0.00006800 0.00548500 -0.00622700 -0.00006800 0.00548500 -0.00622700 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25326871 10.93593972 11.94058334 T 1 0.00264200 0.00445200 0.00222100 0.00264200 0.00445200 0.00222100 +Ir 6.32493395 10.91167086 11.94379793 T 1 -0.00097600 0.00193600 0.00155800 -0.00097600 0.00193600 0.00155800 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.26854574 0.17056082 14.02058539 T 1 0.00796700 -0.01447500 -0.00012700 0.00796700 -0.01447500 -0.00012700 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.43981189 0.17829749 14.00341773 T 1 -0.00167100 -0.00315900 -0.00394800 -0.00167100 -0.00315900 -0.00394800 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71833214 12.85718800 11.12574779 T 1 0.00119500 -0.00759600 -0.00296300 0.00119500 -0.00759600 -0.00296300 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.91021523 2.29336084 13.70630596 T 1 0.00027500 -0.00655300 0.00361400 0.00027500 -0.00655300 0.00361400 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78508964 9.11754555 12.85898996 T 1 -0.00580500 0.00786900 0.01299900 -0.00580500 0.00786900 0.01299900 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.83315870 5.93689261 11.66641235 T 1 0.01083900 -0.00728400 -0.00812600 0.01083900 -0.00728400 -0.00812600 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.29995596 3.96787151 12.53336200 T 1 -0.00653000 0.00370500 0.01662400 -0.00653000 0.00370500 0.01662400 +Ir 9.37570640 4.00512893 12.52384091 T 1 0.00277000 -0.00900100 0.00618000 0.00277000 -0.00900100 0.00618000 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25991184 7.10730207 13.52287323 T 1 -0.01185300 -0.00739100 -0.00016400 -0.01185300 -0.00739100 -0.00016400 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.44071591 7.11418240 13.47319052 T 1 -0.00130000 -0.02355500 -0.02144900 -0.00130000 -0.02355500 -0.02144900 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78089475 6.00405177 11.69989756 T 1 0.00028700 -0.00028200 -0.01995300 0.00028700 -0.00028200 -0.01995300 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84715895 9.34792564 13.28424677 T 1 0.01123600 0.01096000 -0.00486100 0.01123600 0.01096000 -0.00486100 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.71298374 2.17180514 13.52555369 T 1 0.00571800 -0.00912700 0.00248800 0.00571800 -0.00912700 0.00248800 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33940728 12.85257577 11.09413942 T 1 0.00369400 0.01266100 -0.01500600 0.00369400 0.01266100 -0.01500600 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.83719887 10.89660804 11.95475882 T 1 0.01345300 0.00880400 0.00008000 0.01345300 0.00880400 0.00008000 +Ir 0.17117923 10.90653360 11.95114514 T 1 -0.01102300 0.00800300 0.00349200 -0.01102300 0.00800300 0.00349200 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.15164554 0.19202740 14.01182647 T 1 0.00660500 -0.00775100 -0.00188800 0.00660500 -0.00775100 -0.00188800 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.27905441 0.17935308 14.02316425 T 1 -0.00439500 -0.00838800 -0.00151400 -0.00439500 -0.00838800 -0.00151400 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38247991 12.84935279 11.12528708 T 1 0.00190400 -0.00324300 -0.00153800 0.00190400 -0.00324300 -0.00153800 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78046686 2.23731858 13.71064750 T 1 0.00151900 -0.01340200 -0.00089100 0.00151900 -0.01340200 -0.00089100 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33952032 9.02773303 12.93091881 T 1 0.00535700 -0.00533400 0.00196200 0.00535700 -0.00533400 0.00196200 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.76757635 5.97570542 11.70519344 T 1 -0.00543400 -0.01024000 -0.01309100 -0.00543400 -0.01024000 -0.01309100 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.20156973 4.03270777 12.51971760 T 1 -0.00180700 -0.00863500 0.00444900 -0.00180700 -0.00863500 0.00444900 +Ir 3.26290895 3.96521548 12.52837590 T 1 0.00130500 -0.00424400 0.00970000 0.00130500 -0.00424400 0.00970000 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.08395919 7.13670035 13.42213346 T 1 -0.00101300 -0.00295800 0.00040800 -0.00101300 -0.00295800 0.00040800 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.36069520 7.13554312 13.40810152 T 1 0.01861700 0.00233800 -0.00712300 0.01861700 0.00233800 -0.00712300 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.34148405 6.02658327 11.81273604 T 1 0.00126300 -0.00177800 0.01036400 0.00126300 -0.00177800 0.01036400 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.74296363 9.26093256 13.14104179 T 1 -0.00451600 0.00844700 -0.00065000 -0.00451600 0.00844700 -0.00065000 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.00202917 6.96171149 16.05680359 T 2 -0.08826700 0.04452700 0.19500800 -0.08826700 0.04452700 0.19500800 +H 2.54334761 6.42733458 16.18739882 T 2 -0.03534800 -0.05739500 0.04902800 -0.03534800 -0.05739500 0.04902800 +O 3.06300468 7.20735610 15.91527938 T 2 -0.01969800 -0.00734700 0.03646600 -0.01969800 -0.00734700 0.03646600 +C 4.90471464 6.10233382 14.07905840 T 2 -0.01836000 -0.08717600 -0.11111100 -0.01836000 -0.08717600 -0.11111100 +H 4.89835989 5.30022440 14.84327610 T 2 0.01037100 0.07606900 0.06590100 0.01037100 0.07606900 0.06590100 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.18463943 energy=-491.18463943 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85510889 2.15630509 13.52835015 T 1 0.00153700 -0.01053700 0.00323700 0.00153700 -0.01053700 0.00323700 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79541817 12.84403672 11.07864441 T 1 0.00145400 0.00414200 -0.00382600 0.00145400 0.00414200 -0.00382600 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.24713760 10.93537888 11.94135305 T 1 0.00650500 -0.00206000 -0.00345900 0.00650500 -0.00206000 -0.00345900 +Ir 6.32760284 10.91163894 11.94167045 T 1 0.00680200 0.00696900 -0.00639700 0.00680200 0.00696900 -0.00639700 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25859055 0.18345647 14.01629895 T 1 0.00236400 -0.00820000 0.00729600 0.00236400 -0.00820000 0.00729600 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44473524 0.18435530 14.00277077 T 1 0.00049200 -0.00365800 -0.00174600 0.00049200 -0.00365800 -0.00174600 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71641413 12.85894600 11.13181148 T 1 -0.00150500 0.00451000 -0.01088800 -0.00150500 0.00451000 -0.01088800 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90754698 2.30521172 13.69941563 T 1 0.00133900 -0.01163500 0.00866000 0.00133900 -0.01163500 0.00866000 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78523771 9.11297766 12.84031120 T 1 0.01292900 0.03500600 0.03168300 0.01292900 0.03500600 0.03168300 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.81885620 5.94906105 11.67022391 T 1 0.03630900 -0.05875000 -0.04757400 0.03630900 -0.05875000 -0.04757400 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.30701308 3.96222375 12.51986299 T 1 -0.00147400 -0.00430700 0.02030100 -0.00147400 -0.00430700 0.02030100 +Ir 9.37205108 4.01900393 12.52061624 T 1 0.00671800 -0.01841100 0.00583100 0.00671800 -0.01841100 0.00583100 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.27378779 7.11246321 13.52931961 T 1 0.00194400 -0.00437200 -0.02332500 0.00194400 -0.00437200 -0.02332500 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.43504548 7.12837382 13.50553828 T 1 0.14769400 -0.00928400 -0.01429500 0.14769400 -0.00928400 -0.01429500 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78600383 6.00585087 11.72287866 T 1 0.01828200 -0.01769000 -0.03772700 0.01828200 -0.01769000 -0.03772700 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.83517933 9.33553481 13.28105871 T 1 0.05695700 0.08590900 0.03960600 0.05695700 0.08590900 0.03960600 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.70954023 2.17641206 13.52101604 T 1 0.00319600 -0.00439200 0.00754000 0.00319600 -0.00439200 0.00754000 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34229174 12.83615587 11.10022619 T 1 0.00497400 0.02537400 -0.01662200 0.00497400 0.02537400 -0.01662200 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85296674 10.88541432 11.95132475 T 1 0.03743500 0.02687500 -0.00295200 0.03743500 0.02687500 -0.00295200 +Ir 0.18475820 10.89488172 11.95027279 T 1 -0.02656900 0.01811000 -0.00089300 -0.02656900 0.01811000 -0.00089300 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.14618406 0.20124373 14.00929595 T 1 0.00121500 -0.00798100 0.00355500 0.00121500 -0.00798100 0.00355500 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28470337 0.19506179 14.02087348 T 1 -0.00192100 -0.01574900 -0.00316800 -0.00192100 -0.01574900 -0.00316800 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38112705 12.85282021 11.13018862 T 1 -0.00020600 -0.00347400 0.00006100 -0.00020600 -0.00347400 0.00006100 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77954869 2.25555504 13.70960562 T 1 -0.00784200 -0.01651400 0.00307700 -0.00784200 -0.01651400 0.00307700 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34271917 9.03192251 12.92692098 T 1 0.00543300 -0.00687100 0.01126100 0.00543300 -0.00687100 0.01126100 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.77366379 5.98928218 11.71254681 T 1 -0.01852600 -0.03674900 -0.02732200 -0.01852600 -0.03674900 -0.02732200 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.20305482 4.04450217 12.51642893 T 1 -0.01328200 -0.01446200 0.00556800 -0.01328200 -0.01446200 0.00556800 +Ir 3.25673215 3.96917431 12.51644266 T 1 0.00730900 0.00253300 0.01705300 0.00730900 0.00253300 0.01705300 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.08140501 7.13586100 13.41871126 T 1 -0.05713400 0.00069100 0.00385000 -0.05713400 0.00069100 0.00385000 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.34109980 7.13225160 13.40871298 T 1 0.03995000 0.00452200 -0.00548500 0.03995000 0.00452200 -0.00548500 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.34458611 6.03083317 11.79861399 T 1 0.00751200 -0.01010500 0.01907400 0.00751200 -0.01010500 0.01907400 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.75167170 9.23922324 13.13536356 T 1 -0.02713800 0.03734700 0.00791400 -0.02713800 0.03734700 0.00791400 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.06647090 6.91252811 15.81520432 T 2 -0.27017500 0.11230200 0.49603500 -0.27017500 0.11230200 0.49603500 +H 2.58355634 6.47083072 16.13619705 T 2 0.02485600 -0.06182600 0.08939500 0.02485600 -0.06182600 0.08939500 +O 3.12778534 7.23642322 15.86782790 T 2 -0.03720700 -0.00175000 0.18870500 -0.03720700 -0.00175000 0.18870500 +C 4.94132223 6.18111247 14.21813965 T 2 -0.10155000 -0.25742100 -0.70942300 -0.10155000 -0.25742100 -0.70942300 +H 4.89639754 5.21231398 14.75845936 T 2 0.01781500 0.13977300 0.27433900 0.01781500 0.13977300 0.27433900 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-490.79242247 energy=-490.79242247 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85479920 2.15779050 13.52656684 T 1 0.00035200 -0.00069900 -0.00120600 0.00035200 -0.00069900 -0.00120600 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79542183 12.84342862 11.07841244 T 1 0.00157600 0.00109800 0.00495800 0.00157600 0.00109800 0.00495800 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.24689086 10.93534516 11.94162369 T 1 0.00012800 -0.00022000 -0.00229000 0.00012800 -0.00022000 -0.00229000 +Ir 6.32607976 10.91039994 11.94268401 T 1 0.01295700 0.00734600 -0.00614800 0.01295700 0.00734600 -0.00614800 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25831977 0.18614425 14.01498282 T 1 -0.00274000 -0.00188800 0.00564700 -0.00274000 -0.00188800 0.00564700 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44553139 0.18708885 14.00147338 T 1 -0.00259000 -0.00557200 -0.00028700 -0.00259000 -0.00557200 -0.00028700 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71600917 12.85950703 11.13152848 T 1 -0.00222400 0.00151400 -0.00167500 -0.00222400 0.00151400 -0.00167500 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90658886 2.30733929 13.69703145 T 1 0.00443000 -0.00076800 0.00400800 0.00443000 -0.00076800 0.00400800 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.77873144 9.10286873 12.83155151 T 1 0.01709700 0.04716200 0.00614600 0.01709700 0.04716200 0.00614600 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.81026922 5.96419030 11.68285462 T 1 0.01842600 -0.03869200 -0.04952800 0.01842600 -0.03869200 -0.04952800 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.30805081 3.96436864 12.51408213 T 1 -0.00232100 -0.00960600 0.00445400 -0.00232100 -0.00960600 0.00445400 +Ir 9.36994073 4.02410631 12.51988330 T 1 0.00704400 -0.00773300 -0.00057600 0.00704400 -0.00773300 -0.00057600 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.27584058 7.11158681 13.54264693 T 1 0.05768400 0.02689800 -0.12007500 0.05768400 0.02689800 -0.12007500 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.39091115 7.12670952 13.50779807 T 1 0.09848400 0.03631700 0.01177700 0.09848400 0.03631700 0.01177700 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78147030 6.01071474 11.73300184 T 1 0.01952200 -0.02260600 -0.04236500 0.01952200 -0.02260600 -0.04236500 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.82081251 9.31082842 13.26802284 T 1 0.04698900 0.05892700 0.04607800 0.04698900 0.05892700 0.04607800 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.70878643 2.17714199 13.52096609 T 1 0.00239600 0.00517400 0.00090200 0.00239600 0.00517400 0.00090200 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34443382 12.83034017 11.10442092 T 1 0.00504300 0.00773700 -0.00381000 0.00504300 0.00773700 -0.00381000 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.86271683 10.87702458 11.95128806 T 1 0.02132500 0.01823200 -0.00548200 0.02132500 0.01823200 -0.00548200 +Ir 0.19099208 10.88984038 11.95114634 T 1 -0.01815400 0.01323300 -0.00498300 -0.01815400 0.01323300 -0.00498300 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.14477713 0.20231066 14.00849929 T 1 -0.00265300 -0.00274600 0.00393000 -0.00265300 -0.00274600 0.00393000 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28447363 0.20093512 14.01967763 T 1 0.00155700 -0.01001800 -0.00015800 0.00155700 -0.01001800 -0.00015800 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38138204 12.85144830 11.13288671 T 1 0.00230000 0.00061800 -0.00461700 0.00230000 0.00061800 -0.00461700 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77985043 2.25992051 13.70944918 T 1 -0.00038000 -0.00689400 0.00262600 -0.00038000 -0.00689400 0.00262600 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34414002 9.03043991 12.92325551 T 1 -0.00553900 0.00531800 0.00996900 -0.00553900 0.00531800 0.00996900 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.78046593 5.99867483 11.72094539 T 1 -0.01884200 -0.02514900 -0.01467800 -0.01884200 -0.02514900 -0.01467800 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.20374074 4.04751866 12.51493282 T 1 -0.00240100 -0.00595300 0.00518100 -0.00240100 -0.00595300 0.00518100 +Ir 3.25724526 3.97179367 12.51307799 T 1 0.00262300 0.00005200 0.01952500 0.00262300 0.00005200 0.01952500 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.06610591 7.13466407 13.41902424 T 1 -0.04038100 0.00968600 -0.01245900 -0.04038100 0.00968600 -0.01245900 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.33082619 7.13179844 13.41049435 T 1 0.02218200 0.00209000 -0.00822800 0.02218200 0.00209000 -0.00822800 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.34450773 6.03230601 11.79412767 T 1 -0.00067400 -0.00996600 0.00350000 -0.00067400 -0.00996600 0.00350000 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.75955308 9.22879918 13.13467781 T 1 -0.01060100 0.01203500 0.00784400 -0.01060100 0.01203500 0.00784400 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.13088010 6.88219216 15.68266337 T 2 -0.97222200 0.32256200 0.65076000 -0.97222200 0.32256200 0.65076000 +H 2.57914843 6.48777825 16.10951005 T 2 0.14838800 -0.02256200 0.06383500 0.14838800 -0.02256200 0.06383500 +O 3.13777596 7.23840700 15.81788495 T 2 0.36532900 -0.11203000 0.28642500 0.36532900 -0.11203000 0.28642500 +C 4.96585458 6.25879372 14.41839355 T 2 0.14088800 -0.27314000 -0.87883000 0.14088800 -0.27314000 -0.87883000 +H 4.88876652 5.17727792 14.68110265 T 2 -0.01334900 -0.01959100 0.25360100 -0.01334900 -0.01959100 0.25360100 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-490.52976303 energy=-490.52976303 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85476726 2.15772236 13.52671921 T 1 0.00176400 -0.00487000 0.00045900 0.00176400 -0.00487000 0.00045900 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79529083 12.84361674 11.07870486 T 1 0.00009500 0.00218900 0.00285000 0.00009500 0.00218900 0.00285000 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.24808117 10.93515323 11.94183600 T 1 0.00426500 -0.00528800 0.00001700 0.00426500 -0.00528800 0.00001700 +Ir 6.32465172 10.91073355 11.94336635 T 1 0.00021400 0.00071800 -0.00207300 0.00021400 0.00071800 -0.00207300 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25833228 0.18667999 14.01492034 T 1 -0.00119100 0.00226200 0.00420700 -0.00119100 0.00226200 0.00420700 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44519642 0.18672002 14.00168765 T 1 -0.00356800 0.00027800 0.00287200 -0.00356800 0.00027800 0.00287200 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71591284 12.85964534 11.13199236 T 1 -0.00029300 0.00194000 -0.00160400 -0.00029300 0.00194000 -0.00160400 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90675092 2.30740950 13.69662758 T 1 0.00118000 -0.00042400 -0.00072000 0.00118000 -0.00042400 -0.00072000 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.77552567 9.09499235 12.83169333 T 1 -0.00337600 0.00248400 0.00265700 -0.00337600 0.00248400 0.00265700 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.80626141 5.96933952 11.69055275 T 1 -0.00137000 0.00124100 0.00262300 -0.00137000 0.00124100 0.00262300 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.30894931 3.96608259 12.51368030 T 1 0.00163800 0.00107400 -0.00389900 0.00163800 0.00107400 -0.00389900 +Ir 9.36909097 4.02447352 12.52011264 T 1 0.00137800 -0.00067800 -0.00014700 0.00137800 -0.00067800 -0.00014700 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.26495919 7.10944566 13.55698800 T 1 -0.00950700 0.00301500 -0.00298800 -0.00950700 0.00301500 -0.00298800 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.37536419 7.12142748 13.50847663 T 1 0.00945000 0.00357200 -0.00554800 0.00945000 0.00357200 -0.00554800 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77792157 6.01446953 11.73899094 T 1 -0.00170800 -0.00202600 -0.00059500 -0.00170800 -0.00202600 -0.00059500 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.81382278 9.30079716 13.26135919 T 1 0.00064400 -0.00113200 -0.00163900 0.00064400 -0.00113200 -0.00163900 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.70902581 2.17725416 13.52061493 T 1 0.00206100 -0.00295500 0.00337400 0.00206100 -0.00295500 0.00337400 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34458239 12.82891303 11.10580509 T 1 -0.00005400 0.00386200 0.00384500 -0.00005400 0.00386200 0.00384500 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.86501194 10.87549078 11.95194538 T 1 0.00058400 0.00017700 -0.00165000 0.00058400 0.00017700 -0.00165000 +Ir 0.19293612 10.88914945 11.95083054 T 1 -0.00095700 -0.00108200 -0.00153400 -0.00095700 -0.00108200 -0.00153400 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.14480489 0.20341068 14.00836740 T 1 0.00011000 0.00266000 0.00504700 0.00011000 0.00266000 0.00504700 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28449780 0.20199726 14.01931343 T 1 0.00015300 0.00034600 0.00281000 0.00015300 0.00034600 0.00281000 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38140691 12.85125246 11.13328694 T 1 -0.00063800 -0.00052000 -0.00009600 -0.00063800 -0.00052000 -0.00009600 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78016628 2.26068776 13.70922115 T 1 0.00023600 -0.00309100 0.00188600 0.00023600 -0.00309100 0.00188600 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34359504 9.03043007 12.92198356 T 1 -0.00163000 -0.00211700 0.00061900 -0.00163000 -0.00211700 0.00061900 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.78337011 6.00392220 11.72443796 T 1 -0.00042500 -0.00218600 0.00202200 -0.00042500 -0.00218600 0.00202200 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.20525530 4.04884956 12.51466285 T 1 -0.00103700 0.00102000 -0.00020800 -0.00103700 0.00102000 -0.00020800 +Ir 3.25723211 3.97096494 12.51039216 T 1 0.00107300 -0.00174100 -0.00138900 0.00107300 -0.00174100 -0.00138900 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.06025090 7.13390955 13.42110551 T 1 0.00363400 0.00327500 0.00565600 0.00363400 0.00327500 0.00565600 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.32839472 7.13091484 13.41188115 T 1 -0.00798400 -0.00139100 -0.00425100 -0.00798400 -0.00139100 -0.00425100 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.34467208 6.03335461 11.79301537 T 1 -0.00321300 -0.00310100 -0.00234100 -0.00321300 -0.00310100 -0.00234100 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.76224965 9.22503500 13.13367044 T 1 0.00201300 -0.00281000 0.00627400 0.00201300 -0.00281000 0.00627400 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.27233968 6.83629698 15.58935533 T 2 0.01219600 0.00296900 -0.01152300 0.01219600 0.00296900 -0.01152300 +H 2.55678602 6.49407964 16.10010480 T 2 -0.00373000 0.01662200 -0.00519700 -0.00373000 0.01662200 -0.00519700 +O 3.08381513 7.25509126 15.77659899 T 2 -0.00941800 0.00268700 0.03257200 -0.00941800 0.00268700 0.03257200 +C 4.94787933 6.29638945 14.54737679 T 2 0.00940800 -0.02082400 0.01077700 0.00940800 -0.02082400 0.01077700 +H 4.89123271 5.18176785 14.64527920 T 2 -0.00425200 0.02267800 0.00354800 -0.00425200 0.02267800 0.00354800 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.05777324 energy=-491.05777324 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85475338 2.15666103 13.52666694 T 1 0.00088600 -0.00387900 -0.00372200 0.00088600 -0.00387900 -0.00372200 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79489267 12.84416046 11.07890975 T 1 -0.00021700 0.00197400 0.00067600 -0.00021700 0.00197400 0.00067600 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25013021 10.93274365 11.94282744 T 1 0.01317700 -0.01032200 0.00332800 0.01317700 -0.01032200 0.00332800 +Ir 6.31708515 10.90686240 11.94377085 T 1 -0.01875300 -0.00563700 -0.00104700 -0.01875300 -0.00563700 -0.00104700 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25814209 0.18758682 14.01407886 T 1 -0.00393700 0.00510500 -0.00049500 -0.00393700 0.00510500 -0.00049500 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44527461 0.18625627 14.00228377 T 1 -0.00032000 -0.00278500 -0.00058100 -0.00032000 -0.00278500 -0.00058100 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71680662 12.85853524 11.13266282 T 1 -0.00090800 0.00198200 -0.00176000 -0.00090800 0.00198200 -0.00176000 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90721109 2.30749435 13.69534815 T 1 0.00350800 0.00174800 -0.00459900 0.00350800 0.00174800 -0.00459900 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.76707961 9.08001892 12.84095087 T 1 -0.02857000 -0.03869800 0.03112700 -0.02857000 -0.03869800 0.03112700 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.80753827 5.96431310 11.68424465 T 1 -0.00148300 -0.01399700 -0.02167100 -0.00148300 -0.01399700 -0.02167100 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31195970 3.96878758 12.51164990 T 1 0.01205700 0.00915800 -0.00671300 0.01205700 0.00915800 -0.00671300 +Ir 9.36938749 4.02366267 12.52063299 T 1 0.00308300 0.00139400 0.00214200 0.00308300 0.00139400 0.00214200 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.26127545 7.09682881 13.60055766 T 1 -0.02658600 -0.03945300 0.10913200 -0.02658600 -0.03945300 0.10913200 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.39063526 7.11166019 13.50426497 T 1 0.04329800 -0.03140400 -0.00873700 0.04329800 -0.03140400 -0.00873700 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77299152 6.01957467 11.74659684 T 1 -0.00777900 0.01329600 0.01865800 -0.00777900 0.01329600 0.01865800 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.80755796 9.29830168 13.24944461 T 1 -0.01709600 -0.00864000 -0.03968200 -0.01709600 -0.00864000 -0.03968200 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.71008898 2.17735007 13.52034372 T 1 -0.00107000 -0.00585200 0.00128200 -0.00107000 -0.00585200 0.00128200 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34447045 12.82887225 11.10560539 T 1 0.00061600 -0.00076500 0.00006000 0.00061600 -0.00076500 0.00006000 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.86348160 10.87510473 11.95309670 T 1 0.00804800 -0.00418400 0.00217400 0.00804800 -0.00418400 0.00217400 +Ir 0.19304721 10.88908016 11.95137426 T 1 -0.00703800 0.00292300 -0.00101300 -0.00703800 0.00292300 -0.00101300 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.14467411 0.20517827 14.00835617 T 1 -0.00194500 0.00826400 0.00375500 -0.00194500 0.00826400 0.00375500 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28481745 0.20226647 14.01924150 T 1 -0.00038100 0.00072300 -0.00505700 -0.00038100 0.00072300 -0.00505700 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38290844 12.84895539 11.13471336 T 1 -0.00151800 -0.01006100 0.00569500 -0.00151800 -0.01006100 0.00569500 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78047495 2.26273522 13.70760259 T 1 0.00080100 0.00337700 -0.00181700 0.00080100 0.00337700 -0.00181700 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34163417 9.02833105 12.92044722 T 1 0.00735200 -0.00736100 -0.00859900 0.00735200 -0.00736100 -0.00859900 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.78887295 6.01178980 11.72936827 T 1 0.01833500 0.02688300 0.01830100 0.01833500 0.02688300 0.01830100 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.20829301 4.05097241 12.51424105 T 1 0.00838200 0.00524700 -0.00260300 0.00838200 0.00524700 -0.00260300 +Ir 3.25546346 3.97061575 12.50579850 T 1 -0.00342700 -0.00174300 -0.01508700 -0.00342700 -0.00174300 -0.01508700 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.07255169 7.13136314 13.41813104 T 1 -0.03914500 -0.00703600 -0.00237900 -0.03914500 -0.00703600 -0.00237900 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.32649278 7.12930266 13.41829256 T 1 0.00376900 -0.00291900 0.01936500 0.00376900 -0.00291900 0.01936500 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.34235585 6.03435047 11.79315750 T 1 0.01208400 0.00131000 0.00525100 0.01208400 0.00131000 0.00525100 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.76256593 9.22033700 13.12580198 T 1 0.00245400 -0.02265800 -0.02242800 0.00245400 -0.02265800 -0.02242800 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.59233152 6.77863932 15.60100051 T 2 0.99998600 -0.17669600 0.03849900 0.99998600 -0.17669600 0.03849900 +H 2.51761729 6.49080101 16.05286011 T 2 -0.13372200 -0.03566400 -0.13008600 -0.13372200 -0.03566400 -0.13008600 +O 2.87558323 7.31727663 15.67340540 T 2 -0.66455500 0.23043900 -0.33690100 -0.66455500 0.23043900 -0.33690100 +C 4.91217330 6.31497449 14.62439326 T 2 -0.10492200 0.04396200 0.25314000 -0.10492200 0.04396200 0.25314000 +H 4.89687664 5.20270597 14.64051911 T 2 0.01180400 0.08240100 -0.00566900 0.01180400 0.08240100 -0.00566900 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.5285531 energy=-491.5285531 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.85726280 2.15611135 13.52361796 T 1 0.00430700 0.00259400 -0.00562900 0.00430700 0.00259400 -0.00562900 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.79796660 12.85038137 11.07748464 T 1 0.00599900 0.00794700 -0.00449700 0.00599900 0.00794700 -0.00449700 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25654361 10.94025824 11.94101895 T 1 0.00999000 0.01263100 -0.00449300 0.00999000 0.01263100 -0.00449300 +Ir 6.30973566 10.90599034 11.94317637 T 1 -0.01230600 -0.00149000 -0.00175400 -0.01230600 -0.00149000 -0.00175400 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25671121 0.18846670 14.01338960 T 1 -0.00279000 -0.00105700 -0.00262000 -0.00279000 -0.00105700 -0.00262000 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44549124 0.18461103 14.00196274 T 1 0.00576400 -0.00308700 0.00055500 0.00576400 -0.00308700 0.00055500 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71618071 12.85895479 11.13227277 T 1 -0.00277100 0.00258700 -0.00076500 -0.00277100 0.00258700 -0.00076500 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90817920 2.30744297 13.69149114 T 1 -0.00133100 -0.00170100 -0.00522600 -0.00133100 -0.00170100 -0.00522600 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.76636761 9.07891505 12.84173699 T 1 0.00690800 0.00662500 0.00088500 0.00690800 0.00662500 0.00088500 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.80490112 5.95979419 11.67437302 T 1 -0.00907000 -0.01174800 -0.01460700 -0.00907000 -0.01174800 -0.01460700 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31283506 3.97018938 12.51262343 T 1 0.00055000 0.00574000 -0.00002000 0.00055000 0.00574000 -0.00002000 +Ir 9.37269035 4.02967403 12.52044737 T 1 0.00335000 0.00761300 0.00004200 0.00335000 0.00761300 0.00004200 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28512860 7.10757830 13.61559651 T 1 0.03775500 0.01717500 0.04377900 0.03775500 0.01717500 0.04377900 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.71156670 2.17723992 13.52089784 T 1 0.00475500 0.00089200 0.00116300 0.00475500 0.00089200 0.00116300 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34675664 12.83097779 11.10490157 T 1 -0.00673600 0.00293400 -0.00237700 -0.00673600 0.00293400 -0.00237700 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85742600 10.86907338 11.95478334 T 1 0.00604200 -0.00615800 0.00262000 0.00604200 -0.00615800 0.00262000 +Ir 0.18648655 10.89412265 11.95001109 T 1 -0.01482100 0.00268700 0.00181200 -0.01482100 0.00268700 0.00181200 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.14682056 0.20772772 14.01031011 T 1 0.00147800 0.00122400 0.00168900 0.00147800 0.00122400 0.00168900 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28443048 0.20352834 14.01987672 T 1 0.00294400 0.00122600 -0.00212500 0.00294400 0.00122600 -0.00212500 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.38195523 12.84355371 11.13827351 T 1 -0.00144700 -0.00753500 0.00784500 -0.00144700 -0.00753500 0.00784500 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78048823 2.26573006 13.70834875 T 1 0.00149900 0.00353500 0.00366500 0.00149900 0.00353500 0.00366500 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33166553 9.00629915 12.91660279 T 1 0.01899800 -0.04191400 -0.00592200 0.01899800 -0.04191400 -0.00592200 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.79436830 6.01969498 11.72701063 T 1 0.00918200 0.01343900 -0.00190600 0.00918200 0.01343900 -0.00190600 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.21234242 4.04967997 12.51187878 T 1 0.00409400 -0.00158300 -0.00174700 0.00409400 -0.00158300 -0.00174700 +Ir 3.25492901 3.97083317 12.50363673 T 1 -0.00306800 -0.00206800 -0.00324700 -0.00306800 -0.00206800 -0.00324700 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.09897937 7.12084165 13.41704504 T 1 -0.04024100 -0.01621300 -0.00088000 -0.04024100 -0.01621300 -0.00088000 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.36797891 7.13159815 13.44230981 T 1 0.06516700 0.01058200 0.03547700 0.06516700 0.01058200 0.03547700 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.32763640 6.04427362 11.81410426 T 1 0.02536200 0.01522800 0.03045000 0.02536200 0.01522800 0.03045000 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.76815176 9.22045929 13.08892027 T 1 0.00115300 0.00393500 -0.05761700 0.00115300 0.00393500 -0.05761700 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.82845958 6.78538917 15.68879621 T 2 0.34986900 0.01337800 0.13820400 0.34986900 0.01337800 0.13820400 +H 2.59422019 6.45386752 16.02174723 T 2 0.09835800 -0.04211700 -0.04531400 0.09835800 -0.04211700 -0.04531400 +O 2.49767122 7.28076757 15.50957186 T 2 -0.54077600 -0.04372300 -0.25936300 -0.54077600 -0.04372300 -0.25936300 +C 4.89883891 6.34080113 14.68021013 T 2 -0.01773100 0.03637100 0.06903100 -0.01773100 0.03637100 0.06903100 +H 4.89071804 5.23240734 14.69082499 T 2 -0.01264300 0.05847900 0.07578900 -0.01264300 0.05847900 0.07578900 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.89822866 energy=-491.89822866 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.86494235 2.16243033 13.51792405 T 1 0.00478800 0.00596600 -0.00495700 0.00478800 0.00596600 -0.00495700 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.80587015 12.86454074 11.07201621 T 1 0.00438200 0.00862800 -0.00508000 0.00438200 0.00862800 -0.00508000 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.27331029 10.96162382 11.93437115 T 1 0.01174500 0.01645900 -0.00362400 0.01174500 0.01645900 -0.00362400 +Ir 6.31149401 10.91385787 11.94014038 T 1 -0.00145200 0.00674700 -0.00238400 -0.00145200 0.00674700 -0.00238400 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25659827 0.18818751 14.01094742 T 1 -0.00073500 0.00088400 -0.00168600 -0.00073500 0.00088400 -0.00168600 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.44167280 0.18086682 14.00032307 T 1 -0.00300300 -0.00142200 -0.00220800 -0.00300300 -0.00142200 -0.00220800 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.71223820 12.85831153 11.12971386 T 1 -0.00169700 -0.00159400 -0.00311800 -0.00169700 -0.00159400 -0.00311800 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.90145429 2.30365459 13.69248645 T 1 -0.00473800 -0.00189400 0.00130600 -0.00473800 -0.00189400 0.00130600 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78109746 9.09771427 12.83823057 T 1 0.01061200 0.01264000 -0.00201000 0.01061200 0.01264000 -0.00201000 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.79486944 5.95677310 11.66322935 T 1 -0.00550000 -0.00132000 -0.00355100 -0.00550000 -0.00132000 -0.00355100 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31046610 3.96793954 12.51617993 T 1 0.00002300 -0.00331200 0.00324000 0.00002300 -0.00331200 0.00324000 +Ir 9.38264482 4.05167168 12.51916307 T 1 0.00653300 0.01544100 -0.00084200 0.00653300 0.01544100 -0.00084200 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.31798063 7.13012000 13.60057757 T 1 0.02093700 0.01697900 -0.01258900 0.02093700 0.01697900 -0.01258900 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.37082572 7.09626532 13.51283264 T 1 -0.01106400 -0.00129800 0.00542600 -0.01106400 -0.00129800 0.00542600 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77658800 6.00856502 11.74306209 T 1 0.00104700 -0.00460700 0.00072200 0.00104700 -0.00460700 0.00072200 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.79426184 9.28400515 13.21465509 T 1 -0.00354600 -0.00505300 -0.01120600 -0.00354600 -0.00505300 -0.01120600 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.71830180 2.17679963 13.52975443 T 1 0.00271800 0.01138700 0.00152800 0.00271800 0.01138700 0.00152800 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.35130432 12.83593825 11.10274044 T 1 -0.00324600 -0.00021000 -0.00260800 -0.00324600 -0.00021000 -0.00260800 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.83994447 10.85003864 11.96031573 T 1 0.01464400 -0.01285700 0.00500100 0.01464400 -0.01285700 0.00500100 +Ir 0.16703523 10.90253176 11.95037027 T 1 -0.01529200 0.00594900 0.00093800 -0.01529200 0.00594900 0.00093800 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.15363706 0.20853102 14.01159782 T 1 0.00355300 -0.00078200 -0.00151400 0.00355300 -0.00078200 -0.00151400 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.28944641 0.20785371 14.02484470 T 1 0.00412600 0.00236700 0.00331100 0.00412600 0.00236700 0.00331100 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.37150914 12.83658330 11.14514760 T 1 0.00834400 -0.00470200 0.00669000 0.00834400 -0.00470200 0.00669000 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78152471 2.27032921 13.71664325 T 1 0.00134900 0.00479400 0.00604200 0.00134900 0.00479400 0.00604200 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.29114140 8.94069706 12.91176437 T 1 0.02924000 -0.04518100 -0.00200400 0.02924000 -0.04518100 -0.00200400 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.77991530 6.01904923 11.70720376 T 1 -0.00951200 0.00119200 -0.01405100 -0.00951200 0.00119200 -0.01405100 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.21343789 4.02817801 12.51363643 T 1 0.00030900 -0.01707900 0.00180300 0.00030900 -0.01707900 0.00180300 +Ir 3.25686338 3.97026489 12.50391328 T 1 0.00227500 -0.00077000 0.00073200 0.00227500 -0.00077000 0.00073200 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.12933329 7.09640577 13.41573955 T 1 -0.02276400 -0.02099200 -0.00007800 -0.02276400 -0.02099200 -0.00007800 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.50286428 7.11354031 13.53604678 T 1 0.09358400 -0.01160700 0.06227500 0.09358400 -0.01160700 0.06227500 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.28122206 6.06808932 11.86530825 T 1 0.03153300 0.01689200 0.03550000 0.03153300 0.01689200 0.03550000 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.77863767 9.23027581 13.01725685 T 1 0.00788300 0.00531300 -0.05225300 0.00788300 0.00531300 -0.05225300 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.92990674 6.86672318 15.74746794 T 2 0.07373500 0.06667700 0.05093800 0.07373500 0.06667700 0.05093800 +H 2.27943868 6.33947126 15.85139496 T 2 -0.20902900 -0.07995200 -0.11369600 -0.20902900 -0.07995200 -0.11369600 +O 2.07816113 7.11235648 15.28408473 T 2 -0.28358400 -0.11773300 -0.15520800 -0.28358400 -0.11773300 -0.15520800 +C 4.89222822 6.40002526 14.74380079 T 2 -0.00520000 0.03525000 0.03996900 -0.00520000 0.03525000 0.03996900 +H 4.87140036 5.29340282 14.79506669 T 2 -0.00986100 0.05702600 0.07865900 -0.00986100 0.05702600 0.07865900 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-492.15195358 energy=-492.15195358 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.86646077 2.16848162 13.51441764 T 1 0.00203000 -0.00376400 0.00254000 0.00203000 -0.00376400 0.00254000 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.80338215 12.86558290 11.07174775 T 1 0.00203800 -0.00173900 -0.00130900 0.00203800 -0.00173900 -0.00130900 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.27073835 10.95910298 11.93390722 T 1 0.00004800 0.00213000 -0.00117300 0.00004800 0.00213000 -0.00117300 +Ir 6.31121507 10.91630504 11.93966954 T 1 -0.00046200 0.00078400 -0.00069200 -0.00046200 0.00078400 -0.00069200 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.25527517 0.19663248 14.00899157 T 1 0.00009300 0.00209700 -0.00206200 0.00009300 0.00209700 -0.00206200 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.43535981 0.18120339 13.99952584 T 1 -0.00186200 -0.00006900 -0.00135500 -0.00186200 -0.00006900 -0.00135500 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.70804376 12.85455070 11.13082268 T 1 0.00025200 -0.00045900 -0.00037100 0.00025200 -0.00045900 -0.00037100 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 10.89606639 2.30250714 13.69338525 T 1 -0.00121100 0.00056800 -0.00036800 -0.00121100 0.00056800 -0.00036800 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.77795200 9.09853689 12.83342468 T 1 0.00317300 -0.00116400 0.00338400 0.00317300 -0.00116400 0.00338400 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.77908473 5.95364899 11.65912953 T 1 -0.00264500 0.00022500 -0.00106700 -0.00264500 0.00022500 -0.00106700 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.30119322 3.96553877 12.51923632 T 1 -0.00224800 -0.00076000 0.00107200 -0.00224800 -0.00076000 0.00107200 +Ir 9.38103274 4.06028055 12.52251057 T 1 0.00018900 0.00093700 -0.00030300 0.00018900 0.00093700 -0.00030300 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.31741409 7.11382651 13.61985103 T 1 -0.00134000 -0.00380100 0.00573000 -0.00134000 -0.00380100 0.00573000 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 6.36139886 7.10718614 13.52562026 T 1 -0.00523500 0.00126100 0.00367900 -0.00523500 0.00126100 0.00367900 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.77397339 6.00830369 11.75504152 T 1 -0.00118800 -0.00048000 0.00068000 -0.00118800 -0.00048000 0.00068000 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 7.79788214 9.27071489 13.19749239 T 1 0.00015700 -0.00298300 -0.00453500 0.00015700 -0.00298300 -0.00453500 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.71815459 2.17694332 13.53058318 T 1 0.00045000 0.00127800 -0.00046500 0.00045000 0.00127800 -0.00046500 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.34984970 12.83474708 11.10272640 T 1 0.00268800 -0.00175200 -0.00019600 0.00268800 -0.00175200 -0.00019600 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.83228005 10.84370617 11.96375982 T 1 0.00078600 -0.00134800 0.00061900 0.00078600 -0.00134800 0.00061900 +Ir 0.16602749 10.89470870 11.95344000 T 1 -0.00029700 -0.00049900 0.00050400 -0.00029700 -0.00049900 0.00050400 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.15270154 0.20694046 14.00976448 T 1 0.00004400 -0.00094900 -0.00157500 0.00004400 -0.00094900 -0.00157500 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.29682487 0.21181531 14.02467512 T 1 0.00027400 0.00069000 -0.00054800 0.00027400 0.00069000 -0.00054800 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -4.36652305 12.83396906 11.14895265 T 1 0.00057700 0.00043900 0.00033900 0.00057700 0.00043900 0.00033900 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 4.78049068 2.28222613 13.74177777 T 1 -0.00041000 0.00169800 0.00426100 -0.00041000 0.00169800 0.00426100 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.29012054 8.91954374 12.89913086 T 1 0.00293600 -0.00635600 -0.00189400 0.00293600 -0.00635600 -0.00189400 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.77988646 6.01004705 11.69286373 T 1 -0.00057100 -0.00237500 0.00046700 -0.00057100 -0.00237500 0.00046700 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.21033842 4.02419716 12.51805313 T 1 0.00054100 -0.00141700 0.00101600 0.00054100 -0.00141700 0.00101600 +Ir 3.26241278 3.97011597 12.51127853 T 1 0.00020100 -0.00098000 0.00126200 0.00020100 -0.00098000 0.00126200 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -3.14473018 7.06622324 13.41455592 T 1 -0.00374100 -0.00604500 0.00011600 -0.00374100 -0.00604500 0.00011600 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ir 0.48132512 7.08006214 13.52095802 T 1 -0.00539100 -0.00261500 -0.00254600 -0.00539100 -0.00261500 -0.00254600 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn -1.28631951 6.06267798 11.85242614 T 1 -0.00052000 0.00021800 -0.00250500 -0.00052000 0.00021800 -0.00250500 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Zn 1.78025317 9.20384060 13.00249924 T 1 0.00027400 -0.00367000 -0.00385100 0.00027400 -0.00367000 -0.00385100 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 4.95044646 7.09861323 15.76822552 T 2 0.00430900 0.04019900 0.00331200 0.00430900 0.04019900 0.00331200 +H 1.89476061 5.89096290 15.48636447 T 2 -0.07607400 -0.07689600 -0.06035100 -0.07607400 -0.07689600 -0.06035100 +O 1.83801460 6.81096982 15.15917585 T 2 -0.04867700 -0.04303300 -0.02099700 -0.04867700 -0.04303300 -0.02099700 +C 4.89809051 6.51506167 14.82638194 T 2 0.00244200 0.02560500 0.01489500 0.00244200 0.02560500 0.01489500 +H 4.89075779 5.42487968 15.00917941 T 2 0.00322600 0.02075400 0.03981000 0.00322600 0.02075400 0.03981000 +101 +Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-492.20342705 energy=-492.20342705 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-492.20949311 pbc="T T T" +Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.06526600 -0.04063900 0.28688400 0.00000000 +Ga 7.86261007 2.18418230 13.51891288 T 1 -0.00533500 -0.00190900 -0.00324000 -0.00533500 -0.00190900 -0.00324000 0.00000000 +Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01302000 0.33027100 -0.35699100 0.00000000 +Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00651500 -0.18559400 0.01137100 0.00000000 +Ga 4.78687652 12.85465402 11.07783998 T 1 0.00374500 0.01956500 -0.01279700 0.00374500 0.01956500 -0.01279700 0.00000000 +Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00534200 -0.92189900 0.80547200 0.00000000 +Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.01339600 0.45346600 0.61259800 0.00000000 +Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.05618300 0.00385000 -0.26555500 0.00000000 +Ir 3.25331413 10.94122628 11.93433907 T 1 0.01203000 -0.02747600 0.01822900 0.01203000 -0.02747600 0.01822900 0.00000000 +Ir 6.30997795 10.92033296 11.93645908 T 1 -0.01401800 -0.01120000 0.01840800 -0.01401800 -0.01120000 0.01840800 0.00000000 +Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.01103300 0.47250500 0.59225900 0.00000000 +Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.04715700 -0.00417900 -0.27941400 0.00000000 +Ir 6.26041302 0.21911608 14.01070981 T 1 -0.01509600 -0.01094500 -0.01200100 -0.01509600 -0.01094500 -0.01200100 0.00000000 +Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.01607900 0.35161300 -0.32603400 0.00000000 +Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.01733900 0.09657300 -0.14547500 0.00000000 +Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.05121500 -0.03438600 -0.14580700 0.00000000 +Ir 9.42589976 0.20000913 14.00220488 T 1 -0.00763300 -0.01737400 -0.00863900 -0.00763300 -0.01737400 -0.00863900 0.00000000 +Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.02824400 0.33187100 -0.30901400 0.00000000 +Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00986400 -0.10839300 -0.12774200 0.00000000 +Zn 1.70712831 12.85188363 11.13850299 T 1 -0.01184900 0.00546100 -0.00740300 -0.01184900 0.00546100 -0.00740300 0.00000000 +Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.00537700 -0.48903300 0.08015700 0.00000000 +Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.01008500 0.00791800 0.03564100 0.00000000 +Zn 10.89235188 2.31043421 13.70526967 T 1 -0.00538600 0.00554800 -0.00432500 -0.00538600 0.00554800 -0.00432500 0.00000000 +Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00824200 0.00203600 -0.78659000 0.00000000 +Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.02036300 -0.14495800 0.04263300 0.00000000 +Ga 4.77048129 9.09629614 12.82904900 T 1 -0.01612500 0.00209600 -0.01554100 -0.01612500 0.00209600 -0.01554100 0.00000000 +Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.02827700 0.37746000 -0.35813300 0.00000000 +Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.02811400 -0.25028400 -0.07982500 0.00000000 +Ga 7.76778181 5.95073490 11.65752572 T 1 0.03887100 -0.00375100 -0.00480800 0.03887100 -0.00375100 -0.00480800 0.00000000 +Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.02238500 -0.94454500 0.78342600 0.00000000 +Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.01108000 0.48339400 0.57163900 0.00000000 +Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.15834900 0.09373800 0.06451200 0.00000000 +Ir 6.28988058 3.96971107 12.51982697 T 1 -0.00785600 -0.01259900 -0.00187900 -0.00785600 -0.01259900 -0.00187900 0.00000000 +Ir 9.37581139 4.05855915 12.52650318 T 1 -0.01237500 0.00933100 -0.01869400 -0.01237500 0.00933100 -0.01869400 0.00000000 +Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00634100 0.44870600 0.59558800 0.00000000 +Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.18578800 0.01691900 -0.15082500 0.00000000 +Ir 3.29466613 7.07793522 13.61967625 T 1 0.02098400 -0.01747700 -0.00503700 0.02098400 -0.01747700 -0.00503700 0.00000000 +Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00712500 0.42482600 -0.38772000 0.00000000 +Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.12864900 -0.05513800 -0.12875600 0.00000000 +Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.21154500 -0.24335000 0.34727400 0.00000000 +Ir 6.35173287 7.12310497 13.52978213 T 1 -0.01111300 -0.02304000 0.03339700 -0.01111300 -0.02304000 0.03339700 0.00000000 +Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00848300 0.42981900 -0.37970100 0.00000000 +Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.01171400 -0.13736000 -0.11965000 0.00000000 +Zn 4.77375417 6.01202662 11.75411126 T 1 -0.00353800 -0.01191300 0.02964000 -0.00353800 -0.01191300 0.02964000 0.00000000 +Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.00615400 -0.51773800 0.08757100 0.00000000 +Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.07759900 -0.11415200 0.05086200 0.00000000 +Zn 7.80119769 9.25570078 13.16952188 T 1 0.00194100 0.01204100 0.00605800 0.00194100 0.01204100 0.00605800 0.00000000 +Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.01072900 0.00589400 -0.82081400 0.00000000 +Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.02404200 -0.11302700 0.33550900 0.00000000 +Ga 1.71692672 2.17522774 13.52722985 T 1 0.00850500 -0.02740800 0.00647900 0.00850500 -0.02740800 0.00647900 0.00000000 +Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01327200 0.36334400 -0.36007700 0.00000000 +Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.01037200 -0.18520300 0.01730700 0.00000000 +Ga -1.33383587 12.82731074 11.10312746 T 1 -0.01809600 0.01880800 0.01276100 -0.01809600 0.01880800 0.01276100 0.00000000 +Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00035000 -0.92876900 0.80326300 0.00000000 +Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.02381000 0.47610000 0.62059800 0.00000000 +Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.02032500 -0.04739300 -0.21236700 0.00000000 +Ir -2.83678200 10.85235799 11.95946198 T 1 0.00499100 -0.00185000 0.01006700 0.00499100 -0.00185000 0.01006700 0.00000000 +Ir 0.17723536 10.87659195 11.95261997 T 1 0.01418900 0.01109800 0.00620700 0.01418900 0.01109800 0.00620700 0.00000000 +Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.02782600 0.46630400 0.62324300 0.00000000 +Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.00106000 -0.00761800 -0.16406700 0.00000000 +Ir 0.13496874 0.20448037 14.00352120 T 1 0.02820900 -0.00142800 -0.00160900 0.02820900 -0.00142800 -0.00160900 0.00000000 +Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.02435400 0.33598100 -0.32133800 0.00000000 +Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.02386600 -0.06927300 -0.13416700 0.00000000 +Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.00110500 0.04354100 -0.14640300 0.00000000 +Ir 3.31150725 0.20950444 14.01469990 T 1 -0.00274900 0.01188700 0.00489200 -0.00274900 0.01188700 0.00489200 0.00000000 +Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.01448600 0.35935300 -0.32667200 0.00000000 +Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00095700 -0.11440200 -0.08652400 0.00000000 +Zn -4.37103826 12.83863590 11.14774378 T 1 0.02047600 0.01687200 0.00694700 0.02047600 0.01687200 0.00694700 0.00000000 +Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.00238200 -0.50059100 0.07541400 0.00000000 +Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00464600 -0.14426300 0.02150200 0.00000000 +Zn 4.77718137 2.29833440 13.76343974 T 1 -0.00792900 -0.00216100 0.01101100 -0.00792900 -0.00216100 0.01101100 0.00000000 +Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 -0.00932100 -0.01444300 -0.79321600 0.00000000 +Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.03500500 -0.02328700 0.23184300 0.00000000 +Ga -1.30422257 8.92434868 12.88812696 T 1 0.00410400 -0.00524000 -0.01260000 0.00410400 -0.00524000 -0.01260000 0.00000000 +Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.00618100 0.38200600 -0.35491000 0.00000000 +Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.00462600 -0.21220300 0.06762700 0.00000000 +Ga 1.76903795 6.00087110 11.67083695 T 1 -0.00668700 -0.00753900 0.01155300 -0.00668700 -0.00753900 0.01155300 0.00000000 +Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00511000 -0.96430400 0.78535500 0.00000000 +Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.01241500 0.50374100 0.59810200 0.00000000 +Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.08038000 0.06112100 -0.07379100 0.00000000 +Ir 0.20051271 4.02179434 12.52201443 T 1 0.01446400 0.01423100 -0.01307900 0.01446400 0.01423100 -0.01307900 0.00000000 +Ir 3.26547991 3.97654845 12.51655241 T 1 0.01698800 0.00551700 0.00346900 0.01698800 0.00551700 0.00346900 0.00000000 +Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00282900 0.48844100 0.57439600 0.00000000 +Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.11916700 0.07676000 0.09699300 0.00000000 +Ir 9.07968464 7.04903045 13.41154331 T 1 0.00439900 -0.00190900 0.01499200 0.00439900 -0.00190900 0.01499200 0.00000000 +Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.03611900 0.36509300 -0.30876400 0.00000000 +Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00006800 -0.18613500 -0.10020900 0.00000000 +Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.15433100 -0.17358500 -0.03333700 0.00000000 +Ir 0.43300055 7.04255110 13.49800544 T 1 -0.02158900 -0.01327500 -0.01528900 -0.02158900 -0.01327500 -0.01528900 0.00000000 +Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.02267000 0.44445000 -0.47564200 0.00000000 +Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.01367100 -0.16007300 -0.14389800 0.00000000 +Zn -1.30707446 6.05135573 11.82969179 T 1 0.01390200 0.00331500 -0.00999300 0.01390200 0.00331500 -0.00999300 0.00000000 +Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.01414100 -0.52350000 0.06973900 0.00000000 +Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.04111100 -0.10084400 -0.00583400 0.00000000 +Zn 1.77062700 9.17417641 13.02805081 T 1 0.01138700 -0.01745600 -0.00763300 0.01138700 -0.01745600 -0.00763300 0.00000000 +Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00524500 0.02361700 -0.78972500 0.00000000 +H 4.90620360 7.37729755 15.72559631 T 2 -0.00257200 -0.00953700 0.00934600 -0.00257200 -0.00953700 0.00934600 0.00000000 +H 1.75890792 5.42140727 14.96224940 T 2 0.02809400 0.00854500 0.02985400 0.02809400 0.00854500 0.02985400 0.00000000 +O 1.74933868 6.40391889 15.00901774 T 2 0.04106800 0.01127900 0.02331700 0.04106800 0.01127900 0.02331700 0.00000000 +C 4.88574629 6.65849088 14.87979835 T 2 0.01998200 0.00162000 0.00500200 0.01998200 0.00162000 0.00500200 0.00000000 +H 4.90628430 5.60745543 15.21878176 T 2 0.00146800 0.00812500 0.00314500 0.00146800 0.00812500 0.00314500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_601_1482_1_211-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_601_1482_1_211-5.xyz new file mode 100644 index 000000000..766c1e261 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_601_1482_1_211-5.xyz @@ -0,0 +1,700 @@ +68 +Lattice="9.404844284057617 -1.0540183519334445e-16 -0.8606712818145752 -2.834807872772217 12.863853454589844 1.7213425636291504 -0.0 4.546736065040103e-15 37.12691879272461" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-501.94742465 energy=-501.94742465 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-501.95789451 pbc="T T T" +Ge -0.04271208 5.50092714 13.02019365 F 0 0.00000000 0.00000000 0.00000000 -0.03664600 -0.09816700 -0.42089500 0.00000000 +Ge 3.19437636 1.48097270 14.58753831 F 0 0.00000000 0.00000000 0.00000000 -0.13667200 -0.03691600 -0.19990900 0.00000000 +Ge 3.77680604 10.13736869 17.96446785 T 1 0.01891100 -0.00488400 -0.00057600 0.01891100 -0.00488400 -0.00057600 0.00000000 +Ge 6.12504376 9.52088134 10.59217770 F 0 0.00000000 0.00000000 0.00000000 0.45236700 -0.17085900 -0.60743200 0.00000000 +Ge 5.32809962 5.93656271 12.32673700 F 0 0.00000000 0.00000000 0.00000000 -0.05125800 -0.02604300 -0.27457700 0.00000000 +Ge 8.56518806 1.91660850 13.89408238 F 0 0.00000000 0.00000000 0.00000000 0.08463200 -0.17236600 -0.37939200 0.00000000 +Ge -0.48745961 10.72521510 18.22900537 T 1 0.02885700 0.00059600 0.01109600 0.02885700 0.00059600 0.01109600 0.00000000 +Ge 2.09101094 9.95651691 10.75939233 F 0 0.00000000 0.00000000 0.00000000 0.14754900 -0.20850700 -0.58201100 0.00000000 +Ge 2.56602849 3.17608135 10.95120199 F 0 0.00000000 0.00000000 0.00000000 0.00726500 0.18662200 -1.11333300 0.00000000 +Ge 2.96830930 12.01998066 14.23988826 F 0 0.00000000 0.00000000 0.00000000 0.12219200 0.08040900 -0.19439200 0.00000000 +Ge 6.20539762 8.00002639 15.80723507 F 0 0.00000000 0.00000000 0.00000000 0.25525400 0.29925000 -1.13862700 0.00000000 +Ge 0.11535333 4.11725347 18.33193549 T 1 -0.01396400 0.00616700 -0.00028600 -0.01396400 0.00616700 -0.00028600 0.00000000 +Ge 5.52135171 2.03737586 11.20863397 F 0 0.00000000 0.00000000 0.00000000 -0.20600500 -0.27377400 -0.87143300 0.00000000 +Ge 5.92363228 10.88127582 14.49732144 F 0 0.00000000 0.00000000 0.00000000 0.11858500 0.14389300 0.02270800 0.00000000 +Ge -0.12416346 6.71461527 17.10539446 T 1 -0.00162100 0.02955200 -0.00611000 -0.00162100 0.02955200 -0.00611000 0.00000000 +Ge 2.97029865 2.91338061 18.48416609 T 1 -0.00029700 -0.01976500 0.04202900 -0.00029700 -0.01976500 0.04202900 0.00000000 +Ge 6.39864965 4.10083978 14.68913014 F 0 0.00000000 0.00000000 0.00000000 -0.00493300 0.30501300 -0.62090500 0.00000000 +Ge 0.20405641 0.12459320 17.14573344 T 1 0.00270900 -0.00788000 0.00098900 0.00270900 -0.00788000 0.00098900 0.00000000 +Ge -0.07552730 12.14074819 11.55444057 F 0 0.00000000 0.00000000 0.00000000 -0.06641700 -0.00275400 -0.12309700 0.00000000 +Ge 3.16156138 8.12079399 13.12178476 F 0 0.00000000 0.00000000 0.00000000 -0.00043400 -0.11559000 -0.27039000 0.00000000 +Ge -0.87247144 8.55642955 13.28900201 F 0 0.00000000 0.00000000 0.00000000 0.00475400 0.02975700 -0.42962500 0.00000000 +Ge 2.36461724 4.53647583 14.85634668 F 0 0.00000000 0.00000000 0.00000000 -0.23144800 -0.01830200 -0.17753600 0.00000000 +Ge 5.68039762 0.77865635 16.63270602 T 1 -0.00841000 0.00561300 -0.01981600 -0.00841000 0.00561300 -0.01981600 0.00000000 +Ge 5.29528417 12.57638400 10.86098464 F 0 0.00000000 0.00000000 0.00000000 0.09607300 0.49751000 -0.68403600 0.00000000 +Nb 3.30421485 0.59231417 12.08143861 F 0 0.00000000 0.00000000 0.00000000 -0.26612700 0.17765200 -0.37191300 0.00000000 +Nb 3.70649566 9.43621318 15.37012536 F 0 0.00000000 0.00000000 0.00000000 0.25369600 -0.22270700 -0.21280200 0.00000000 +Nb 6.89227231 5.49805520 16.88934500 T 1 -0.01003300 0.02710800 0.01763700 -0.01003300 0.02710800 0.01763700 0.00000000 +Nb 0.06712641 4.61226862 10.51409299 F 0 0.00000000 0.00000000 0.00000000 -0.28187800 -0.70808500 1.45535100 0.00000000 +Nb 4.78316535 4.62114351 10.07839735 F 0 0.00000000 0.00000000 0.00000000 0.53006300 0.05613800 1.37943700 0.00000000 +Nb 8.02025361 0.60118895 11.64574177 F 0 0.00000000 0.00000000 0.00000000 0.21793000 0.58741400 0.17301500 0.00000000 +Nb -0.98230992 9.44508808 15.79510171 F 0 0.00000000 0.00000000 0.00000000 -0.17980700 0.24949100 0.09024100 0.00000000 +Nb 2.40914001 5.29498678 17.37971243 T 1 -0.02160200 0.02328100 0.01662700 -0.02160200 0.02328100 0.01662700 0.00000000 +Nb 4.41921510 6.22557514 14.94515092 F 0 0.00000000 0.00000000 0.00000000 0.03913300 -0.09650900 0.50952900 0.00000000 +Nb 7.70973044 2.46550254 16.37969672 T 1 0.02227200 0.02099800 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10.33303641 17.11466348 T 1 -0.01967300 -0.00244700 0.02269300 -0.01967300 -0.00244700 0.02269300 0.00000000 +Nb -0.62677895 9.57464950 10.75224740 F 0 0.00000000 0.00000000 0.00000000 -0.19507200 0.05362400 1.03191600 0.00000000 +Nb 7.49789545 6.49268453 13.91260273 F 0 0.00000000 0.00000000 0.00000000 0.18719400 0.20552600 -0.31087800 0.00000000 +Nb 1.33013977 2.47273033 16.34062059 F 0 0.00000000 0.00000000 0.00000000 -0.36499100 -0.11759800 0.15892100 0.00000000 +Nb 1.90138673 11.36370611 19.14595182 T 1 -0.00672400 -0.00576000 0.02107800 -0.00672400 -0.00576000 0.02107800 0.00000000 +Nb 4.26080693 10.51263874 12.34525926 F 0 0.00000000 0.00000000 0.00000000 -0.15269900 0.26406400 -0.86149300 0.00000000 +Nb 5.87935115 8.50266140 13.12893040 F 0 0.00000000 0.00000000 0.00000000 -0.12116800 -0.33659800 -0.13825000 0.00000000 +Nb -0.28840457 4.48270719 15.55694635 F 0 0.00000000 0.00000000 0.00000000 -0.09357400 -0.01529600 0.02308000 0.00000000 +Nb 2.97902949 0.55413821 17.11070333 T 1 -0.01218800 0.00057500 0.00300400 -0.01218800 0.00057500 0.00300400 0.00000000 +Nb 2.64226283 12.52261572 11.56158550 F 0 0.00000000 0.00000000 0.00000000 -0.14056100 0.72549700 0.14473500 0.00000000 +Nb 4.22885407 3.54471796 13.10326440 F 0 0.00000000 0.00000000 0.00000000 -0.13450100 -0.15496500 -0.12315300 0.00000000 +Nb 4.63113439 12.38861721 16.39195235 F 0 0.00000000 0.00000000 0.00000000 -0.25292500 -0.01186700 1.10907400 0.00000000 +Nb -1.64600190 8.14823406 18.74838757 T 1 0.00536200 0.01275400 0.00287100 0.00536200 0.01275400 0.00287100 0.00000000 +Nb 0.99176539 7.56467216 11.53591974 F 0 0.00000000 0.00000000 0.00000000 -0.38041700 0.31397500 -0.45384400 0.00000000 +O 2.72992760 7.15506304 18.40732822 T 2 -0.01122700 -0.01431800 0.01402000 -0.01122700 -0.01431800 0.01402000 0.00000000 +H 5.90465063 5.67929199 18.85965256 T 2 -0.03525400 0.01376900 -0.01299500 -0.03525400 0.01376900 -0.01299500 0.00000000 +C 6.40084366 6.69979545 18.82063280 T 2 -0.01976600 -0.01540900 -0.00935200 -0.01976600 -0.01540900 -0.00935200 0.00000000 +H 6.74156515 6.83889492 19.87398966 T 2 -0.01462400 0.01706800 0.02775700 -0.01462400 0.01706800 0.02775700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz new file mode 100644 index 000000000..5a084c56c --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz @@ -0,0 +1,300 @@ +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-151.8167379 energy=-151.8167379 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-151.82241643 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 -0.29108000 0.17734900 1.09946100 0.00000000 +Ti -1.14430737 8.69088900 11.85827414 T 1 0.00154600 -0.00791200 -0.00231100 0.00154600 -0.00791200 -0.00231100 0.00000000 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 -0.01429000 -0.05141900 -0.04887000 0.00000000 +Ti 0.78674546 4.24572310 13.28982870 T 1 -0.00315100 -0.00914900 0.01658800 -0.00315100 -0.00914900 0.01658800 0.00000000 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00614500 0.03300700 -0.19992400 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 -0.33485100 -0.04578100 1.30982000 0.00000000 +Sb 2.16876819 2.22206961 14.66533306 T 1 -0.02571600 0.01073700 -0.01018700 -0.02571600 0.01073700 -0.01018700 0.00000000 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.15531100 -0.11523400 -0.50855300 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.26246600 0.20171400 -0.93811400 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.29423400 -0.29894600 -1.04032800 0.00000000 +Sb 3.71445940 -0.04696613 17.08938878 T 1 0.00337800 0.00068300 -0.01807300 0.00337800 0.00068300 -0.01807300 0.00000000 +Sb -1.20798443 5.96012518 12.09477387 T 1 -0.02878700 -0.01024600 -0.00989600 -0.02878700 -0.01024600 -0.00989600 0.00000000 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 -0.27904700 0.24388800 1.07773600 0.00000000 +Ti 2.74750685 8.99862570 12.92800935 T 1 -0.00248800 -0.00067700 -0.02101900 -0.00248800 -0.00067700 -0.02101900 0.00000000 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.19833200 0.12740000 0.09258000 0.00000000 +Ti 4.20610392 4.19458299 14.47582146 T 1 -0.00462500 0.02130300 -0.01338000 -0.00462500 0.02130300 -0.01338000 0.00000000 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 -0.06507100 0.01046000 -0.17870300 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 -0.40330400 -0.12412700 1.24640800 0.00000000 +Sb 6.44332188 2.52592307 15.91808325 T 1 -0.00291700 -0.03183900 0.03811700 -0.00291700 -0.03183900 0.03811700 0.00000000 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.09388200 -0.12838000 -0.60684800 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.25062600 0.19714800 -0.87888200 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.16932400 -0.14083200 -0.39695500 0.00000000 +Sb 7.67102956 0.32501894 18.17423056 T 1 -0.01385300 -0.03238600 0.01449700 -0.01385300 -0.03238600 0.01449700 0.00000000 +Sb 2.74603089 6.28613042 13.11904367 T 1 -0.00990200 0.00137100 0.00046500 -0.00990200 0.00137100 0.00046500 0.00000000 +C 2.25231415 4.60615990 14.57779114 T 2 0.02120800 -0.00634800 -0.01062200 0.02120800 -0.00634800 -0.01062200 0.00000000 +C 4.79864765 3.87361150 16.50687377 T 2 0.00835500 0.02424100 -0.00919400 0.00835500 0.02424100 -0.00919400 0.00000000 +H 5.27669299 4.70003497 17.05791946 T 2 0.00991800 -0.02080700 -0.00394000 0.00991800 -0.02080700 -0.00394000 0.00000000 +H 4.09943918 3.32806099 17.16067496 T 2 0.00435500 -0.02521500 0.00012700 0.00435500 -0.02521500 0.00012700 0.00000000 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.74260012 energy=-151.74260012 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.10310208 8.66827645 11.87317764 T 1 0.00569100 0.00090300 -0.00153800 0.00569100 0.00090300 -0.00153800 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.74229817 4.25330980 13.31309201 T 1 -0.01373600 -0.00838200 -0.01741600 -0.01373600 -0.00838200 -0.01741600 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.99813059 2.16482177 14.61671150 T 1 0.00857600 0.01123100 -0.00542700 0.00857600 0.01123100 -0.00542700 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.68412605 -0.15517329 17.15864359 T 1 0.00681400 0.00289200 0.00307800 0.00681400 0.00289200 0.00307800 +Sb -1.26728218 5.92493997 12.09661806 T 1 0.00963100 0.00315600 0.00518800 0.00963100 0.00315600 0.00518800 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.68213144 9.02216162 12.92161244 T 1 -0.00007100 -0.01733900 0.00013800 -0.00007100 -0.01733900 0.00013800 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.09021579 4.13504710 14.40139709 T 1 0.01603800 -0.01906900 0.02265900 0.01603800 -0.01906900 0.02265900 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.38525637 2.54919436 15.95660931 T 1 0.00963000 -0.03094600 -0.00202300 0.00963000 -0.03094600 -0.00202300 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.66410413 0.06879628 18.15969061 T 1 0.00459600 0.03022900 0.00122100 0.00459600 0.03022900 0.00122100 +Sb 2.74175045 6.31020392 13.10000539 T 1 -0.00648300 -0.01235600 0.01628900 -0.00648300 -0.01235600 0.01628900 +C 2.20327424 4.70558239 14.56376289 T 2 -0.00197100 -0.04725900 0.00796500 -0.00197100 -0.04725900 0.00796500 +C 4.53300801 3.64060286 16.41383163 T 2 0.06209400 0.02792100 0.03152300 0.06209400 0.02792100 0.03152300 +H 4.77938673 4.57000022 16.95269034 T 2 0.15455900 0.02785100 0.12747000 0.15455900 0.02785100 0.12747000 +H 3.89265632 2.98772233 17.02648251 T 2 0.03349000 0.04407800 -0.01332400 0.03349000 0.04407800 -0.01332400 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.5225752 energy=-151.5225752 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.10721965 8.66708741 11.87463400 T 1 0.01186500 0.00533700 0.00390900 0.01186500 0.00533700 0.00390900 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.74268193 4.25886068 13.33451715 T 1 -0.00685600 0.00412000 -0.00217800 -0.00685600 0.00412000 -0.00217800 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.97997462 2.15513559 14.62924223 T 1 -0.04250000 -0.00837400 -0.05083800 -0.04250000 -0.00837400 -0.05083800 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.67033756 -0.16916183 17.15828074 T 1 -0.00019400 -0.02519900 0.01840400 -0.00019400 -0.02519900 0.01840400 +Sb -1.28978294 5.92161563 12.10943085 T 1 0.00654900 -0.00386200 -0.00320100 0.00654900 -0.00386200 -0.00320100 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.67417106 9.06527532 12.93203937 T 1 -0.02659300 -0.01864900 -0.00591200 -0.02659300 -0.01864900 -0.00591200 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.07313854 4.16339058 14.34236616 T 1 0.00179500 -0.03422300 0.03277400 0.00179500 -0.03422300 0.03277400 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.32372814 2.59128147 15.95521239 T 1 0.03569300 -0.01606800 0.02902500 0.03569300 -0.01606800 0.02902500 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65499705 -0.04724077 18.16540431 T 1 0.00345200 0.02479600 -0.00820600 0.00345200 0.02479600 -0.00820600 +Sb 2.73530558 6.35299816 13.06807984 T 1 0.00383900 -0.03034200 0.02093600 0.00383900 -0.03034200 0.02093600 +C 2.21239233 4.79365739 14.53726709 T 2 -0.02344400 -0.03115400 0.01159900 -0.02344400 -0.03115400 0.01159900 +C 4.29695245 3.43389359 16.27759271 T 2 0.11670900 0.06351700 0.08734600 0.11670900 0.06351700 0.08734600 +H 4.30521945 4.50219258 16.61068475 T 2 0.21827000 0.02976400 0.15518400 0.21827000 0.02976400 0.15518400 +H 3.79287192 2.81826180 17.03270825 T 2 0.02479500 -0.01179100 -0.01588900 0.02479500 -0.01179100 -0.01588900 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.30788695 energy=-151.30788695 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.13635600 8.65506722 11.86194570 T 1 0.01331800 0.01389800 0.00929700 0.01331800 0.01389800 0.00929700 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.75914760 4.25142259 13.35107645 T 1 0.00475700 0.01405100 0.00562800 0.00475700 0.01405100 0.00562800 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.05878583 2.16714493 14.74261370 T 1 -0.03502500 0.01560800 -0.04585800 -0.03502500 0.01560800 -0.04585800 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.68570286 -0.13188121 17.11078566 T 1 -0.01218600 -0.01803800 0.02411000 -0.01218600 -0.01803800 0.02411000 +Sb -1.29321968 5.91727459 12.12713444 T 1 -0.01402200 0.00866400 -0.01385400 -0.01402200 0.00866400 -0.01385400 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.72933103 9.09912032 12.93947361 T 1 -0.02983200 -0.01333500 -0.00151400 -0.02983200 -0.01333500 -0.00151400 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.08769978 4.22192667 14.27759613 T 1 0.00652500 -0.00974200 0.01685000 0.00652500 -0.00974200 0.01685000 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.24237996 2.62215920 15.90501113 T 1 0.04337800 -0.01303000 0.02456400 0.04337800 -0.01303000 0.02456400 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65217128 -0.09561904 18.19249065 T 1 0.00524200 -0.00282400 -0.01238200 0.00524200 -0.00282400 -0.01238200 +Sb 2.71698098 6.39154195 13.03575540 T 1 0.01507300 0.00070900 -0.00440300 0.01507300 0.00070900 -0.00440300 +C 2.22408272 4.87015064 14.50202101 T 2 -0.02003500 -0.04050200 -0.00905400 -0.02003500 -0.04050200 -0.00905400 +C 4.06283418 3.30798573 16.13632947 T 2 0.07945100 -0.00724000 0.04378600 0.07945100 -0.00724000 0.04378600 +H 3.86757032 4.41767729 16.29870326 T 2 0.23622300 0.02440300 0.16140600 0.23622300 0.02440300 0.16140600 +H 3.74419084 2.82820760 17.06946700 T 2 0.01589800 -0.11606800 -0.00908300 0.01589800 -0.11606800 -0.00908300 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.01997609 energy=-151.01997609 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.16176521 8.62384188 11.85183099 T 1 0.00922200 0.02605200 0.00428000 0.00922200 0.02605200 0.00428000 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.78817574 4.23044285 13.37876714 T 1 -0.07416800 0.01624000 -0.07937100 -0.07416800 0.01624000 -0.07937100 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.13148785 2.14976757 14.83016647 T 1 -0.04820800 0.05230000 0.00617300 -0.04820800 0.05230000 0.00617300 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.70053302 -0.08906884 17.07044109 T 1 0.00426800 -0.00239000 0.00475400 0.00426800 -0.00239000 0.00475400 +Sb -1.27301856 5.89350305 12.14065889 T 1 -0.03637600 0.03525100 -0.01762500 -0.03637600 0.03525100 -0.01762500 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.77714986 9.10640862 12.94514068 T 1 -0.01489600 0.03094600 0.00693500 -0.01489600 0.03094600 0.00693500 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.09130502 4.24537847 14.22095240 T 1 -0.05575000 0.03639600 -0.02460500 -0.05575000 0.03639600 -0.02460500 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.18483683 2.63082017 15.86325579 T 1 -0.00751000 0.03596100 -0.00554100 -0.00751000 0.03596100 -0.00554100 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65358294 -0.10803291 18.22098014 T 1 -0.00794300 -0.00848500 -0.00234500 -0.00794300 -0.00848500 -0.00234500 +Sb 2.70095073 6.40982762 13.02824067 T 1 0.01100400 0.04826900 -0.07420300 0.01100400 0.04826900 -0.07420300 +C 2.22139258 4.91663650 14.50659677 T 2 -0.02829400 0.03343800 -0.17891100 -0.02829400 0.03343800 -0.17891100 +C 3.92325429 3.31389223 16.06643052 T 2 -0.07771200 -0.03753400 0.06271200 -0.07771200 -0.03753400 0.06271200 +H 3.44926048 4.38303252 16.00480629 T 2 0.50610400 -0.15786300 0.45260800 0.50610400 -0.15786300 0.45260800 +H 3.72264779 3.02916855 17.10544556 T 2 0.02539000 -0.21492900 0.04294400 0.02539000 -0.21492900 0.04294400 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-150.610064 energy=-150.610064 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.16283630 8.60200501 11.85162774 T 1 0.00254800 -0.00030300 0.00028500 0.00254800 -0.00030300 0.00028500 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.82494355 4.21225740 13.42107816 T 1 -0.00402500 -0.00376800 0.00062200 -0.00402500 -0.00376800 0.00062200 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.16056645 2.11543364 14.82196302 T 1 0.00328500 -0.00520100 0.00821700 0.00328500 -0.00520100 0.00821700 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.70075760 -0.08580438 17.06679621 T 1 0.00245100 0.00049600 0.00538500 0.00245100 0.00049600 0.00538500 +Sb -1.25234013 5.87506044 12.14799050 T 1 -0.01131700 -0.00984900 -0.00247800 -0.01131700 -0.00984900 -0.00247800 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.78581750 9.08083835 12.94724265 T 1 -0.00696700 -0.00405900 0.00189900 -0.00696700 -0.00405900 0.00189900 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.13063821 4.22213818 14.23561467 T 1 0.00381900 0.00631000 -0.00023100 0.00381900 0.00631000 -0.00023100 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.19237842 2.61465119 15.86606330 T 1 -0.00325200 0.00045300 0.00242900 -0.00325200 0.00045300 0.00242900 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65571698 -0.10849176 18.22370333 T 1 -0.00219800 -0.00854400 -0.00313700 -0.00219800 -0.00854400 -0.00313700 +Sb 2.68931268 6.38520326 13.07077921 T 1 0.00125100 -0.00637100 0.01657500 0.00125100 -0.00637100 0.01657500 +C 2.23688656 4.90006863 14.61901635 T 2 0.00753100 0.00060900 -0.00491300 0.00753100 0.00060900 -0.00491300 +C 3.97289859 3.33564611 16.02945400 T 2 0.00949700 0.00427200 0.00012400 0.00949700 0.00427200 0.00012400 +H 3.14290816 4.48254344 15.72609684 T 2 -0.00533400 -0.00113600 0.00558900 -0.00533400 -0.00113600 0.00558900 +H 3.71053531 3.15934260 17.08247975 T 2 0.00458100 -0.00373200 -0.00200000 0.00458100 -0.00373200 -0.00200000 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-150.88185895 energy=-150.88185895 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.16369432 8.59772811 11.85067998 T 1 -0.00340000 -0.01893700 -0.00676900 -0.00340000 -0.01893700 -0.00676900 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.83233316 4.20335311 13.42853055 T 1 0.03525600 -0.04381800 0.02952800 0.03525600 -0.04381800 0.02952800 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.17918030 2.11142313 14.82426963 T 1 0.09594700 -0.01707500 0.01731200 0.09594700 -0.01707500 0.01731200 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.69821334 -0.09000403 17.06535770 T 1 -0.01446600 -0.02281300 -0.00675600 -0.01446600 -0.02281300 -0.00675600 +Sb -1.24639512 5.87082746 12.15189811 T 1 0.01707900 -0.03156000 0.01792200 0.01707900 -0.03156000 0.01792200 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.78932299 9.06835108 12.94733797 T 1 0.01069700 -0.08998900 0.00495300 0.01069700 -0.08998900 0.00495300 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.15648892 4.19737678 14.25423193 T 1 0.14245300 -0.13285500 0.08025000 0.14245300 -0.13285500 0.08025000 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.20707625 2.59592191 15.86708536 T 1 0.07902200 -0.08479200 0.00820900 0.07902200 -0.08479200 0.00820900 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65508228 -0.10957533 18.22500884 T 1 -0.00364600 -0.01130600 0.00809100 -0.00364600 -0.01130600 0.00809100 +Sb 2.69415690 6.37201395 13.08948768 T 1 0.01664000 -0.08062800 0.11223300 0.01664000 -0.08062800 0.11223300 +C 2.23679582 4.88303862 14.66353907 T 2 0.02162300 -0.08549100 0.22890400 0.02162300 -0.08549100 0.22890400 +C 4.04317782 3.28819968 16.02274232 T 2 0.36515500 -0.24674200 -0.04369700 0.36515500 -0.24674200 -0.04369700 +H 2.97299683 4.63729878 15.63099057 T 2 -0.90378700 0.81672200 -0.48611800 -0.90378700 0.81672200 -0.48611800 +H 3.72249558 3.16629966 17.07095997 T 2 0.07917000 0.03295700 -0.05585000 0.07917000 0.03295700 -0.05585000 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.22785045 energy=-151.22785045 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.16863287 8.59107067 11.84704849 T 1 -0.01120600 -0.03241600 0.00051300 -0.01120600 -0.03241600 0.00051300 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.82082212 4.17760851 13.41361206 T 1 -0.00239300 -0.07147300 -0.02331400 -0.00239300 -0.07147300 -0.02331400 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.21911192 2.11239615 14.83162861 T 1 0.10398300 0.01466000 0.00621300 0.10398300 0.01466000 0.00621300 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.69460264 -0.10253179 17.06063141 T 1 0.00050600 -0.02249100 -0.01219900 0.00050600 -0.02249100 -0.01219900 +Sb -1.24283629 5.86043814 12.15884380 T 1 0.00807600 0.00295100 0.01126400 0.00807600 0.00295100 0.01126400 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.79495187 9.03522152 12.94763805 T 1 0.01603800 -0.07386300 0.00639000 0.01603800 -0.07386300 0.00639000 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.17287564 4.17918525 14.26494151 T 1 0.02062600 -0.04416200 0.05469800 0.02062600 -0.04416200 0.05469800 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.24090278 2.55600511 15.87001868 T 1 0.07710200 -0.07040900 0.00226300 0.07710200 -0.07040900 0.00226300 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 7.65107878 -0.11393700 18.22813397 T 1 -0.00443400 -0.01969700 0.00360200 -0.00443400 -0.01969700 0.00360200 +Sb 2.69327643 6.35057179 13.09453391 T 1 -0.01720500 -0.07407100 0.02562500 -0.01720500 -0.07407100 0.02562500 +C 2.20169507 4.87203230 14.65466762 T 2 -0.09303000 -0.03283800 -0.04229000 -0.09303000 -0.03283800 -0.04229000 +C 4.10574094 3.26116499 16.01337688 T 2 0.16142200 -0.07889500 -0.00417800 0.16142200 -0.07889500 -0.00417800 +H 2.78713314 4.86160617 15.62546472 T 2 -0.47336000 0.55859600 -0.01843400 -0.47336000 0.55859600 -0.01843400 +H 3.76503676 3.16734280 17.05868212 T 2 0.12162800 0.00309500 -0.03700600 0.12162800 0.00309500 -0.03700600 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.44693587 energy=-151.44693587 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.17457660 8.58641242 11.84591313 T 1 -0.00665700 -0.00092200 -0.00135000 -0.00665700 -0.00092200 -0.00135000 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 0.81727024 4.14884357 13.39824348 T 1 -0.00691600 -0.02783000 -0.01818300 -0.00691600 -0.02783000 -0.01818300 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 2.26418112 2.11938409 14.85189006 T 1 0.06514700 0.02005200 0.02023000 0.06514700 0.02005200 0.02023000 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.69866727 -0.11220905 17.05468867 T 1 -0.00333500 -0.01269000 -0.00527900 -0.00333500 -0.01269000 -0.00527900 +Sb -1.23655478 5.85972812 12.16152512 T 1 0.02259000 -0.00083100 0.01008300 0.02259000 -0.00083100 0.01008300 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.80587636 9.00527523 12.95012830 T 1 0.01605000 -0.04740100 0.00080700 0.01605000 -0.04740100 0.00080700 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 4.19172490 4.18334779 14.27325208 T 1 0.01598200 -0.00261700 0.01814100 0.01598200 -0.00261700 0.01814100 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 6.26431350 2.52677238 15.86221229 T 1 0.02987600 -0.05732600 -0.01553000 0.02987600 -0.05732600 -0.01553000 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sb 4.26650028 9.11007222 15.20788425 T 1 -0.01102900 -0.01995600 -0.00056700 -0.01102900 -0.01995600 -0.00056700 +Sb 2.68614637 6.32292260 13.08092002 T 1 -0.00354200 -0.03732100 -0.02182700 -0.00354200 -0.03732100 -0.02182700 +C 2.19359593 4.85967089 14.65224738 T 2 -0.02109700 -0.01869300 -0.00519900 -0.02109700 -0.01869300 -0.00519900 +C 4.13975011 3.26257760 16.01181627 T 2 0.05442600 0.01089100 -0.01425500 0.05442600 0.01089100 -0.01425500 +H 2.54572818 5.09566568 15.67395026 T 2 -0.33011600 0.30492500 0.08856400 -0.33011600 0.30492500 0.08856400 +H 3.82200792 3.16539289 17.06163835 T 2 0.06617800 -0.00152000 0.02858600 0.06617800 -0.00152000 0.02858600 +28 +Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-151.74586088 energy=-151.74586088 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-151.74134252 pbc="T T T" +Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 -0.31952500 0.21696400 1.19098300 0.00000000 +Ti -1.12968141 8.70433489 11.84309292 T 1 0.00661400 -0.01951100 -0.01083000 0.00661400 -0.01951100 -0.01083000 0.00000000 +Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 -0.35036600 0.04096000 0.14079500 0.00000000 +Ti 0.79142305 4.31043974 13.29958706 T 1 0.01588100 0.00880000 0.01486700 0.01588100 0.00880000 0.01486700 0.00000000 +Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.08267000 0.19652900 -0.07807600 0.00000000 +Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 -0.31477600 -0.05109500 1.35371400 0.00000000 +Sb 2.00369881 2.22020802 14.65099525 T 1 -0.01562000 0.01303000 0.00179600 -0.01562000 0.01303000 0.00179600 0.00000000 +Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.21539100 -0.08113300 -0.66734300 0.00000000 +Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.26652700 0.21421600 -0.96995900 0.00000000 +Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.21684400 -0.12963500 -0.91370700 0.00000000 +Sb 3.76947981 0.80322545 16.98196440 T 1 0.00241900 -0.01763600 -0.00455400 0.00241900 -0.01763600 -0.00455400 0.00000000 +Sb -1.29650876 5.95676537 12.13050527 T 1 0.00313100 0.00473600 0.00214500 0.00313100 0.00473600 0.00214500 0.00000000 +Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 -0.31899300 0.20762800 1.08255200 0.00000000 +Ti 2.82275656 9.08173812 12.91560872 T 1 0.00084000 -0.01341700 -0.00127200 0.00084000 -0.01341700 -0.00127200 0.00000000 +Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.26254800 -0.18705400 -0.03880600 0.00000000 +Ti 4.19854186 4.17067031 14.32311142 T 1 -0.04691600 -0.01442600 0.00427800 -0.04691600 -0.01442600 0.00427800 0.00000000 +Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 -0.03335900 -0.02627600 -0.17080000 0.00000000 +Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 -0.44153700 -0.07793900 1.34588600 0.00000000 +Sb 6.34966033 2.61089525 15.76403783 T 1 -0.01292500 -0.01340500 0.00432600 -0.01292500 -0.01340500 0.00432600 0.00000000 +Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.27482000 -0.19604400 -0.56667500 0.00000000 +Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.27747300 0.19828200 -0.93147100 0.00000000 +Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.25833400 -0.24216700 -0.81017700 0.00000000 +Sb 4.30266385 9.18125532 15.17327835 T 1 0.00087400 -0.02493800 0.01656100 0.00087400 -0.02493800 0.01656100 0.00000000 +Sb 2.76464250 6.37910155 13.08848826 T 1 0.00213300 -0.00802900 0.01120600 0.00213300 -0.00802900 0.01120600 0.00000000 +C 2.25981535 4.92345771 14.65275610 T 2 0.00988400 -0.01453200 -0.01257600 0.00988400 -0.01453200 -0.01257600 0.00000000 +C 3.97565106 2.83107470 15.99057001 T 2 -0.01388000 0.00345700 -0.01129200 -0.01388000 0.00345700 -0.01129200 0.00000000 +H 2.02321600 5.32800302 15.65546163 T 2 -0.01740500 0.01089300 -0.00366700 -0.01740500 0.01089300 -0.00366700 0.00000000 +H 3.72646331 3.60311005 16.75729610 T 2 -0.01108300 0.00174000 0.02209700 -0.01108300 0.00174000 0.02209700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz new file mode 100644 index 000000000..7d06764a3 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz @@ -0,0 +1,530 @@ +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-334.3770496 energy=-334.3770496 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-334.35868643 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00603600 -0.05361100 0.28442400 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.02162600 -0.48033400 -0.66146500 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.02341000 0.48306900 -0.66357700 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00589400 0.05469200 0.28538100 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.06878200 0.16337800 -0.14388100 0.00000000 +Hf 6.33030810 2.64590593 16.50267405 T 1 0.00008500 0.00572400 -0.00395200 0.00008500 0.00572400 -0.00395200 0.00000000 +Hf 6.32756086 5.50048558 16.50297968 T 1 0.00397300 0.00011500 -0.00555700 0.00397300 0.00011500 -0.00555700 0.00000000 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.07405500 -0.16620300 -0.14041900 0.00000000 +Al 3.74527748 2.16507557 15.08113749 T 1 -0.00225100 0.00072100 -0.02727000 -0.00225100 0.00072100 -0.02727000 0.00000000 +Al 3.74625597 5.98407663 15.08109618 T 1 -0.00772500 0.00416100 -0.02468700 -0.00772500 0.00416100 -0.02468700 0.00000000 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.04208600 -0.00024200 -0.17812200 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.03740000 0.00270100 -0.18609500 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00145900 0.01301800 -0.53326700 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00327600 -0.01129900 -0.53464000 0.00000000 +Al 7.57926033 0.01095988 15.82036389 T 1 0.00426500 -0.00333800 -0.01552500 0.00426500 -0.00333800 -0.01552500 0.00000000 +Al 5.08910858 0.01148597 15.78630222 T 1 0.01124300 0.00029700 0.00223400 0.01124300 0.00029700 0.00223400 0.00000000 +Co 3.75175268 0.01097991 13.60208763 T 1 -0.00360400 -0.00249500 -0.02499900 -0.00360400 -0.00249500 -0.02499900 0.00000000 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.81835400 -0.00253400 0.63886100 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.82108900 -0.00173200 0.64067600 0.00000000 +Co 3.89859637 4.07384884 16.61910023 T 1 0.01055000 0.00198200 0.03695900 0.01055000 0.00198200 0.03695900 0.00000000 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00364100 -0.00350300 0.82597900 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.01810300 -0.00867500 -0.01356600 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.05058800 -0.00922000 -0.16481400 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 -0.03231600 -0.00119600 -0.18827200 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 -0.01641700 -0.03658600 0.26013200 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02645300 -0.45965600 -0.56850300 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02556100 0.46408900 -0.56535800 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 -0.01657100 0.03728700 0.26016700 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.01583200 0.14726500 -0.14947400 0.00000000 +Hf 1.19973803 2.59679332 16.49605967 T 1 -0.01570400 -0.00120300 0.00938500 -0.01570400 -0.00120300 0.00938500 0.00000000 +Hf 1.20258545 5.54633192 16.49401135 T 1 -0.02794900 0.01744400 0.00473700 -0.02794900 0.01744400 0.00473700 0.00000000 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.01255300 -0.14928400 -0.15065700 0.00000000 +Al 8.94044918 2.15732431 15.08886997 T 1 0.00093800 0.01327400 -0.00973900 0.00093800 0.01327400 -0.00973900 0.00000000 +Al 8.93942020 5.99061164 15.09012532 T 1 0.00450600 -0.00465200 -0.01067600 0.00450600 -0.00465200 -0.01067600 0.00000000 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.03923100 -0.00014700 -0.11917300 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.03262200 0.00225300 -0.13483300 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00764900 0.00156500 -0.51518200 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00908300 0.00032400 -0.51662800 0.00000000 +Al 2.41492488 0.01074336 15.80648586 T 1 0.01073700 -0.00090300 -0.01152300 0.01073700 -0.00090300 -0.01152300 0.00000000 +Al 10.24010375 0.00946217 15.83269755 T 1 0.01921400 0.00487600 -0.01197800 0.01921400 0.00487600 -0.01197800 0.00000000 +Co 8.90394443 0.00992443 13.60196600 T 1 0.00644900 0.00136600 0.01584400 0.00644900 0.00136600 0.01584400 0.00000000 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.80954800 -0.00251500 0.67280400 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.81837000 -0.00182500 0.67569800 0.00000000 +Co 8.40458999 4.07391970 16.60175589 T 1 -0.00966600 -0.00353500 0.00599600 -0.00966600 -0.00353500 0.00599600 0.00000000 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00534600 -0.00333800 0.80726100 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.06102100 -0.01071100 0.45115000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.08200900 -0.00696100 0.40291500 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.01564400 -0.00149800 0.01001700 0.00000000 +H 5.15345541 4.06898889 17.64486195 T 2 0.00234800 0.00681500 0.01550800 0.00234800 0.00681500 0.01550800 0.00000000 +C 2.52874837 4.07287242 17.78431719 T 2 0.00389000 -0.00475700 -0.04027800 0.00389000 -0.00475700 -0.04027800 0.00000000 +C 1.26460034 4.07094748 18.17429599 T 2 -0.03421300 0.00553600 0.00798200 -0.03421300 0.00553600 0.00798200 0.00000000 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.17741613 energy=-333.17741613 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.20130546 2.50244095 16.60934067 T 1 0.41011700 0.09114900 -0.24293900 0.41011700 0.09114900 -0.24293900 +Hf 6.45315934 5.37519043 16.42201831 T 1 0.07190500 0.10125500 0.07522200 0.07190500 0.10125500 0.07522200 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.69247489 2.12864915 15.04639848 T 1 0.02267000 -0.00352900 0.03248700 0.02267000 -0.00352900 0.03248700 +Al 3.72778315 5.96761477 15.06197488 T 1 0.02100400 -0.06086600 0.07688800 0.02100400 -0.06086600 0.07688800 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.55748164 -0.01967188 15.84597704 T 1 0.02300900 -0.02556200 -0.05361900 0.02300900 -0.02556200 -0.05361900 +Al 5.03910566 -0.03981396 15.82959625 T 1 0.00439500 0.01291500 0.06001900 0.00439500 0.01291500 0.06001900 +Co 3.73923260 -0.01261264 13.60801134 T 1 0.01718300 -0.01571600 0.00024400 0.01718300 -0.01571600 0.00024400 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.34746719 4.00047875 16.56915719 T 1 0.27201000 -0.19496800 0.09911800 0.27201000 -0.19496800 0.09911800 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.85362984 2.48715233 16.67656595 T 1 -0.05760100 0.03349900 -0.00070600 -0.05760100 0.03349900 -0.00070600 +Hf 1.09668478 5.28068903 16.56426253 T 1 -0.11538600 0.03842000 0.01008400 -0.11538600 0.03842000 0.01008400 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.83387894 2.12152534 15.05691318 T 1 0.01365900 -0.02444300 -0.04548700 0.01365900 -0.02444300 -0.04548700 +Al 8.92618946 5.99013071 15.04408809 T 1 0.00605500 -0.00766700 -0.02681600 0.00605500 -0.00766700 -0.02681600 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.37799244 -0.03815899 15.82839671 T 1 0.01448500 -0.01007600 0.00146000 0.01448500 -0.01007600 0.00146000 +Al 10.22138518 -0.06562459 15.86898737 T 1 0.00817100 -0.01783000 0.00881400 0.00817100 -0.01783000 0.00881400 +Co 8.92306392 0.00070808 13.62380814 T 1 0.02615800 -0.01769500 -0.01906100 0.02615800 -0.01769500 -0.01906100 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 9.06400109 4.03648078 16.50430258 T 1 -0.09725500 -0.01696700 -0.04747800 -0.09725500 -0.01696700 -0.04747800 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 9.98195037 4.01905503 17.77616611 T 2 -0.18289300 0.00039500 -0.00361900 -0.18289300 0.00039500 -0.00361900 +C 2.06604601 3.71579065 18.03827554 T 2 -0.44263400 0.05483300 0.37765600 -0.44263400 0.05483300 0.37765600 +C 3.31015700 3.39511898 17.87571532 T 2 -0.25114700 0.62799700 0.29234600 -0.25114700 0.62799700 0.29234600 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.72342754 energy=-333.72342754 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.73380037 2.38198314 16.88189711 T 1 0.02230400 0.00716000 0.03171300 0.02230400 0.00716000 0.03171300 +Hf 6.35855575 5.26094084 16.33987841 T 1 0.00643200 0.00415500 -0.00738500 0.00643200 0.00415500 -0.00738500 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.66218334 2.12667697 14.99711575 T 1 -0.01229900 -0.01022800 0.00381300 -0.01229900 -0.01022800 0.00381300 +Al 3.70250505 6.02195174 14.98510476 T 1 0.00028400 0.02514600 -0.03952900 0.00028400 0.02514600 -0.03952900 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.53741498 -0.00182189 15.91718761 T 1 -0.01024100 -0.01141100 -0.01370600 -0.01024100 -0.01141100 -0.01370600 +Al 5.04127453 -0.06694193 15.76170303 T 1 -0.02383600 0.01108300 0.02187400 -0.02383600 0.01108300 0.02187400 +Co 3.72309864 0.00026753 13.60277255 T 1 0.01374700 -0.00244300 -0.01561100 0.01374700 -0.00244300 -0.01561100 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.00716262 4.20410584 16.46940785 T 1 0.06636300 0.03747000 -0.01423200 0.06636300 0.03747000 -0.01423200 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 0.93374890 2.45785917 16.66418103 T 1 -0.19444300 0.00710300 -0.04210200 -0.19444300 0.00710300 -0.04210200 +Hf 1.22334328 5.25676999 16.55780302 T 1 0.10050300 -0.06366100 -0.01153700 0.10050300 -0.06366100 -0.01153700 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.82842712 2.14305815 15.10363130 T 1 -0.02017700 -0.01270600 -0.02411200 -0.02017700 -0.01270600 -0.02411200 +Al 8.92066194 5.98978271 15.06712060 T 1 0.01645600 -0.02406800 0.00398600 0.01645600 -0.02406800 0.00398600 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9.17890252 4.04498803 16.54769817 T 1 0.04150000 -0.04906400 0.00322000 0.04150000 -0.04906400 0.00322000 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 10.18157514 4.00118548 17.80000677 T 2 0.00622500 0.03332000 0.04357200 0.00622500 0.03332000 0.04357200 +C 2.57370961 3.66702930 17.58980932 T 2 -0.00542100 -0.10777100 0.05855700 -0.00542100 -0.10777100 0.05855700 +C 3.56312448 2.69366323 17.56153319 T 2 0.10018800 0.32885700 0.31488900 0.10018800 0.32885700 0.31488900 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.84719213 energy=-332.84719213 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.71163913 2.37166090 16.85501541 T 1 0.01642700 0.00515500 0.00068800 0.01642700 0.00515500 0.00068800 +Hf 6.35694201 5.26318469 16.35055055 T 1 -0.00814900 -0.03160000 0.03272500 -0.00814900 -0.03160000 0.03272500 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.66972150 2.13040562 14.98860100 T 1 -0.09743000 -0.02507300 0.08719500 -0.09743000 -0.02507300 0.08719500 +Al 3.69980108 5.99791409 15.02572821 T 1 -0.01845600 0.08357400 -0.08675800 -0.01845600 0.08357400 -0.08675800 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.55239785 0.00791140 15.92020232 T 1 0.00292000 0.01048100 -0.01774300 0.00292000 0.01048100 -0.01774300 +Al 5.06621677 -0.08391818 15.74096092 T 1 0.01596200 -0.02243300 0.01740900 0.01596200 -0.02243300 0.01740900 +Co 3.70904634 -0.00376233 13.62191319 T 1 -0.00216900 0.02140000 0.02669400 -0.00216900 0.02140000 0.02669400 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 3.94674459 4.16763662 16.49111675 T 1 0.43980300 0.29078900 -0.21621000 0.43980300 0.29078900 -0.21621000 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.13075324 2.45128896 16.70234005 T 1 -0.68017100 -0.13586100 -0.13928800 -0.68017100 -0.13586100 -0.13928800 +Hf 1.11475983 5.31205705 16.57139504 T 1 0.32738900 -0.31979800 0.00743300 0.32738900 -0.31979800 0.00743300 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.85945494 2.16159756 15.12667030 T 1 -0.05567900 -0.02824200 -0.02647800 -0.05567900 -0.02824200 -0.02647800 +Al 8.90807013 6.00669338 15.06532647 T 1 0.03757800 -0.01240300 0.00167500 0.03757800 -0.01240300 0.00167500 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.39166630 -0.02351531 15.85160456 T 1 -0.07173900 -0.09352200 -0.01866000 -0.07173900 -0.09352200 -0.01866000 +Al 10.23961376 -0.01924491 15.83902653 T 1 -0.03759000 -0.07953800 -0.02196300 -0.03759000 -0.07953800 -0.02196300 +Co 8.91003428 0.02570592 13.63823976 T 1 -0.02704400 -0.01054500 -0.02743600 -0.02704400 -0.01054500 -0.02743600 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 9.13002749 4.09435888 16.54147049 T 1 0.11304500 -0.05427800 -0.01088000 0.11304500 -0.05427800 -0.01088000 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 10.17307439 3.96750625 17.75998586 T 2 0.04512600 0.02632600 0.04815000 0.04512600 0.02632600 0.04815000 +C 2.58127325 3.78710799 17.55638645 T 2 0.48762200 -1.36038000 -0.18523400 0.48762200 -1.36038000 -0.18523400 +C 3.43915506 2.37476091 17.22305265 T 2 -0.52618800 1.72220400 0.61843000 -0.52618800 1.72220400 0.61843000 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.2444172 energy=-332.2444172 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.70877766 2.37089837 16.85683217 T 1 -0.00076600 0.00194100 -0.00753200 -0.00076600 0.00194100 -0.00753200 +Hf 6.35699499 5.26938978 16.34560029 T 1 0.00343200 0.00301200 -0.00005900 0.00343200 0.00301200 -0.00005900 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.68630646 2.13276922 14.97361040 T 1 -0.00456000 -0.00188700 -0.00690800 -0.00456000 -0.00188700 -0.00690800 +Al 3.70313043 5.98590024 15.03948275 T 1 0.00349400 0.00250300 -0.00159500 0.00349400 0.00250300 -0.00159500 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.55191208 0.00616976 15.92317454 T 1 -0.00398400 -0.00126500 0.00172800 -0.00398400 -0.00126500 0.00172800 +Al 5.06172746 -0.08153977 15.73882047 T 1 0.00125700 0.00317200 0.00829000 0.00125700 0.00317200 0.00829000 +Co 3.70904324 -0.00799275 13.61740113 T 1 0.00240800 0.00362500 0.00181200 0.00240800 0.00362500 0.00181200 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 3.87100402 4.11885155 16.52829598 T 1 0.00958400 0.00000900 -0.00845600 0.00958400 0.00000900 -0.00845600 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.24310970 2.47376832 16.72777346 T 1 -0.00751800 0.00237500 0.00469900 -0.00751800 0.00237500 0.00469900 +Hf 1.06073444 5.36715993 16.56976738 T 1 -0.00097100 0.00213700 -0.00558200 -0.00097100 0.00213700 -0.00558200 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.86804769 2.16492219 15.12978901 T 1 -0.00104900 -0.00177700 -0.00307800 -0.00104900 -0.00177700 -0.00307800 +Al 8.90062346 6.01072471 15.06283521 T 1 0.00129600 0.00061000 -0.00485800 0.00129600 0.00061000 -0.00485800 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.40519279 -0.00852617 15.85426223 T 1 -0.00101200 0.00637300 -0.00258500 -0.00101200 0.00637300 -0.00258500 +Al 10.24475037 -0.00600099 15.84223308 T 1 0.00104000 0.00123800 0.00194200 0.00104000 0.00123800 0.00194200 +Co 8.91399970 0.02750809 13.64363809 T 1 0.00084900 -0.00001400 -0.00299200 0.00084900 -0.00001400 -0.00299200 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 9.11438635 4.10391874 16.54164631 T 1 0.01531000 -0.00355300 -0.01259300 0.01531000 -0.00355300 -0.01259300 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 10.16640726 3.96162221 17.74975847 T 2 0.00049300 -0.00395600 -0.00692100 0.00049300 -0.00395600 -0.00692100 +C 2.49857032 4.01415749 17.58564631 T 2 -0.01549900 0.00769000 0.01217800 -0.01549900 0.00769000 0.01217800 +C 3.52815841 2.08788342 17.12277961 T 2 0.00091100 0.00164800 -0.00433100 0.00091100 0.00164800 -0.00433100 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.44026907 energy=-332.44026907 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.73888855 2.37103060 16.83538249 T 1 0.08929300 0.00348000 -0.07519300 0.08929300 0.00348000 -0.07519300 +Hf 6.38664038 5.26708564 16.33555379 T 1 0.10484800 -0.01607400 -0.03463400 0.10484800 -0.01607400 -0.03463400 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.69736631 2.13084915 14.94611846 T 1 0.03764800 -0.00411200 -0.09750200 0.03764800 -0.00411200 -0.09750200 +Al 3.70446520 5.97094811 15.05623503 T 1 0.00262400 -0.05538000 0.05469900 0.00262400 -0.05538000 0.05469900 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.54935473 0.00331992 15.92721256 T 1 -0.01060500 -0.01007500 0.01155000 -0.01060500 -0.01007500 0.01155000 +Al 5.05184089 -0.08083757 15.74506645 T 1 -0.03249000 0.00073400 0.02537300 -0.03249000 0.00073400 0.02537300 +Co 3.71190644 -0.01359766 13.61102678 T 1 0.01345500 -0.01815900 -0.02512100 0.01345500 -0.01815900 -0.02512100 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 3.81556553 4.04307496 16.57138466 T 1 -0.18861800 -0.26895700 0.14470900 -0.18861800 -0.26895700 0.14470900 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.33245098 2.49870696 16.74468597 T 1 0.30682500 0.10072300 0.06617800 0.30682500 0.10072300 0.06617800 +Hf 1.02088339 5.41395045 16.57426156 T 1 -0.12927300 0.15688800 0.01107900 -0.12927300 0.15688800 0.01107900 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.87282473 2.16656368 15.13338529 T 1 0.01323800 0.00162400 0.00913200 0.01323800 0.00162400 0.00913200 +Al 8.89893641 6.01393097 15.05815324 T 1 -0.00220700 0.01961800 -0.02505900 -0.00220700 0.01961800 -0.02505900 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.41618743 0.00066753 15.85316850 T 1 0.03742600 0.03270300 -0.00985200 0.03742600 0.03270300 -0.00985200 +Al 10.24693331 0.00989378 15.84766305 T 1 0.01172200 0.05704000 0.01853800 0.01172200 0.05704000 0.01853800 +Co 8.91496477 0.02913047 13.64942986 T 1 0.00291300 0.00576000 0.01850400 0.00291300 0.00576000 0.01850400 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 9.08997970 4.10897101 16.53784363 T 1 -0.08420600 0.01809000 -0.02087000 -0.08420600 0.01809000 -0.02087000 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 10.15454701 3.95798356 17.73566263 T 2 -0.03695200 -0.01589500 -0.04676000 -0.03695200 -0.01589500 -0.04676000 +C 2.42209207 4.16384524 17.59977243 T 2 -0.26940300 0.52074200 0.04756400 -0.26940300 0.52074200 0.04756400 +C 3.59936211 1.93668325 17.03484820 T 2 0.25241800 -0.53009100 -0.30416000 0.25241800 -0.53009100 -0.30416000 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.75874074 energy=-332.75874074 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.81261291 2.39030755 16.77896220 T 1 0.18535700 0.03791100 -0.13476100 0.18535700 0.03791100 -0.13476100 +Hf 6.44518273 5.26283141 16.34043911 T 1 0.13758500 -0.00419600 0.01088900 0.13758500 -0.00419600 0.01088900 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.71043345 2.12666412 14.90247464 T 1 0.03589000 -0.00660400 -0.11559100 0.03589000 -0.00660400 -0.11559100 +Al 3.70856714 5.95149483 15.08728180 T 1 0.00515200 -0.04416800 0.08037500 0.00515200 -0.04416800 0.08037500 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.54514806 0.00360686 15.92904002 T 1 -0.01084400 0.00271800 0.00394100 -0.01084400 0.00271800 0.00394100 +Al 5.03131001 -0.06957596 15.77456974 T 1 -0.04619000 0.02543900 0.07237200 -0.04619000 0.02543900 0.07237200 +Co 3.71837947 -0.02421071 13.60451262 T 1 0.01727400 -0.03253200 -0.02116200 0.01727400 -0.03253200 -0.02116200 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 3.79397551 3.94235893 16.61307759 T 1 -0.06168200 -0.25883600 0.11451200 -0.06168200 -0.25883600 0.11451200 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.44339963 2.51079765 16.78188214 T 1 0.27992300 0.02931700 0.09937800 0.27992300 0.02931700 0.09937800 +Hf 0.96069790 5.44362142 16.58000606 T 1 -0.14569800 0.08692900 0.01305100 -0.14569800 0.08692900 0.01305100 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.87892267 2.17071142 15.13491848 T 1 0.01486900 0.00234300 0.00784700 0.01486900 0.00234300 0.00784700 +Al 8.90004756 6.02363915 15.04125373 T 1 0.00674100 0.02799700 -0.04175700 0.00674100 0.02799700 -0.04175700 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.42325925 0.00448459 15.84604086 T 1 0.01567400 0.01296000 -0.02184300 0.01567400 0.01296000 -0.02184300 +Al 10.24927948 0.03396345 15.85267661 T 1 0.01358900 0.05789300 0.00886600 0.01358900 0.05789300 0.00886600 +Co 8.90749723 0.03342489 13.65457113 T 1 -0.01494800 0.00972900 0.01512200 -0.01494800 0.00972900 0.01512200 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 9.02325246 4.12320033 16.52679751 T 1 -0.15248000 0.03405300 -0.01638500 -0.15248000 0.03405300 -0.01638500 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 10.12261915 3.96095459 17.70684148 T 2 -0.06372800 0.00829100 -0.07106200 -0.06372800 0.00829100 -0.07106200 +C 2.37314512 4.27702379 17.58881722 T 2 -0.10466100 0.29012800 -0.02911700 -0.10466100 0.29012800 -0.02911700 +C 3.67619528 1.80716617 16.93392058 T 2 0.18982100 -0.32992900 -0.25577200 0.18982100 -0.32992900 -0.25577200 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.95855381 energy=-332.95855381 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 5.95583013 2.42806675 16.68240608 T 1 0.15828100 0.03004600 -0.09370300 0.15828100 0.03004600 -0.09370300 +Hf 6.49803497 5.29224478 16.37800603 T 1 0.04925400 0.03185200 0.03987800 0.04925400 0.03185200 0.03987800 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.72539249 2.12127176 14.86523171 T 1 0.01819500 -0.01376100 -0.03491000 0.01819500 -0.01376100 -0.03491000 +Al 3.72253767 5.93715466 15.12471064 T 1 0.01390300 -0.01652100 0.04138300 0.01390300 -0.01652100 0.04138300 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.54776511 8.13592985 15.91534492 T 1 0.00580400 0.00550600 -0.01236800 0.00580400 0.00550600 -0.01236800 +Al 5.00851379 -0.03648559 15.84341057 T 1 -0.02083000 0.03501100 0.07155200 -0.02083000 0.03501100 0.07155200 +Co 3.73646644 -0.04298825 13.60182251 T 1 0.02009400 -0.01929200 -0.00591800 0.02009400 -0.01929200 -0.00591800 +Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 3.86418456 3.87037012 16.62412222 T 1 0.05704500 -0.07488300 0.01436500 0.05704500 -0.07488300 0.01436500 +Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 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4.34328068 17.51273983 T 2 0.01974800 0.04566700 -0.07808200 0.01974800 0.04566700 -0.07808200 +C 3.77593673 1.73841213 16.86363265 T 2 0.10738700 -0.08453400 -0.08234500 0.10738700 -0.08453400 -0.08234500 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.1078339 energy=-333.1078339 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.11982510 2.42502966 16.65163349 T 1 0.14686700 0.01822500 -0.02016800 0.14686700 0.01822500 -0.02016800 +Hf 6.49356353 5.31821765 16.42176947 T 1 0.00516400 0.03058200 0.04348600 0.00516400 0.03058200 0.04348600 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 3.74572791 2.09830067 14.85350129 T 1 0.03110100 -0.01550500 -0.01705200 0.03110100 -0.01550500 -0.01705200 +Al 3.71169259 5.91768157 15.19149965 T 1 -0.00712800 -0.01482300 0.07082100 -0.00712800 -0.01482300 0.07082100 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 1.70324063 2.50869383 16.81440694 T 1 0.09628000 -0.01185200 -0.00690700 0.09628000 -0.01185200 -0.00690700 +Hf 0.76589439 5.41702477 16.59005566 T 1 -0.05876600 -0.02324300 -0.00652100 -0.05876600 -0.02324300 -0.00652100 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 8.90962460 2.17859512 15.11722352 T 1 0.01529600 -0.00270800 -0.01843500 0.01529600 -0.00270800 -0.01843500 +Al 8.87824961 6.03960734 14.98384800 T 1 0.00166400 -0.00563400 0.00371500 0.00166400 -0.00563400 0.00371500 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Al 2.40458581 -0.03274393 15.79626569 T 1 -0.00260000 -0.00869300 -0.00303200 -0.00260000 -0.00869300 -0.00303200 +Al 10.25258754 8.17792401 15.85347015 T 1 -0.00146500 0.00120000 0.00737200 -0.00146500 0.00120000 0.00737200 +Co 8.89340486 8.17857242 13.64363792 T 1 0.00142500 0.00420500 -0.00295000 0.00142500 0.00420500 -0.00295000 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 8.78979945 4.13542743 16.52455185 T 1 -0.11639700 -0.02759700 0.01430300 -0.11639700 -0.02759700 0.01430300 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 9.99213574 4.04125398 17.68679026 T 2 -0.07186000 0.02952600 0.01040500 -0.07186000 0.02952600 0.01040500 +C 2.50673196 4.47360458 17.22492517 T 2 0.07837500 0.08225200 -0.21945000 0.07837500 0.08225200 -0.21945000 +C 3.86867575 1.75175361 16.86381519 T 2 0.08630000 0.04325000 -0.02414600 0.08630000 0.04325000 -0.02414600 +51 +Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-334.12333574 energy=-334.12333574 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-334.11041747 pbc="T T T" +Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.01252900 -0.04553800 0.27472300 0.00000000 +Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.00947700 -0.41736700 -0.54007800 0.00000000 +Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02121100 0.39277500 -0.60930000 0.00000000 +Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00415700 0.05601300 0.29033000 0.00000000 +Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.06875100 0.30193800 0.06569500 0.00000000 +Hf 6.34309614 2.62385772 16.58795400 T 1 -0.01421500 0.01949900 -0.02264800 -0.01421500 0.01949900 -0.02264800 0.00000000 +Hf 6.21889268 5.47362492 16.53854633 T 1 -0.00685300 0.01860900 -0.00358900 -0.00685300 0.01860900 -0.00358900 0.00000000 +Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.02319500 -0.23708400 -0.00003800 0.00000000 +Al 3.72162534 2.16255251 15.08799480 T 1 0.00132000 0.00620100 -0.00197100 0.00132000 0.00620100 -0.00197100 0.00000000 +Al 3.70342184 5.98822321 15.07182473 T 1 0.00245700 -0.00152900 -0.00045200 0.00245700 -0.00152900 -0.00045200 0.00000000 +Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.02741700 -0.00083900 -0.15628500 0.00000000 +Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00265600 0.00886700 -0.16101100 0.00000000 +Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00479100 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0.00000000 +Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.15724800 0.05571400 -0.05031100 0.00000000 +Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.11255300 -0.12753800 -0.04018100 0.00000000 +Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.02614700 -0.01261000 -0.09466500 0.00000000 +Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00246200 -0.03501800 0.28606200 0.00000000 +Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00608500 -0.43757800 -0.63407800 0.00000000 +Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.01142600 0.45106000 -0.58690000 0.00000000 +Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00788100 0.02982700 0.27485900 0.00000000 +Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.00086100 0.33179700 0.09924600 0.00000000 +Hf 1.03403638 2.60410361 16.59762381 T 1 0.02709800 0.00182000 -0.01349500 0.02709800 0.00182000 -0.01349500 0.00000000 +Hf 1.04439155 5.48899154 16.54444660 T 1 -0.00405500 0.01011800 -0.00466900 -0.00405500 0.01011800 -0.00466900 0.00000000 +Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.00702400 -0.32230700 -0.01910000 0.00000000 +Al 8.89157439 2.16502420 15.06214045 T 1 -0.00339500 -0.00336000 0.00263500 -0.00339500 -0.00336000 0.00263500 0.00000000 +Al 8.87602681 5.96662645 15.08012069 T 1 -0.00507000 0.01065500 -0.00201900 -0.00507000 0.01065500 -0.00201900 0.00000000 +Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.00459900 0.00138300 -0.17537600 0.00000000 +Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.01873700 0.00128700 -0.10426900 0.00000000 +Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00846300 0.00753600 -0.52338600 0.00000000 +Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.01251100 -0.00367600 -0.52136100 0.00000000 +Al 2.36659459 0.01093388 15.81023692 T 1 -0.01133800 -0.00478300 -0.02313900 -0.01133800 -0.00478300 -0.02313900 0.00000000 +Al 10.20658130 8.12436204 15.80741710 T 1 0.00750000 0.00128700 -0.01139300 0.00750000 0.00128700 -0.01139300 0.00000000 +Co 8.91352448 8.12253796 13.60335015 T 1 0.00046200 0.00355600 -0.00563200 0.00046200 0.00355600 -0.00563200 0.00000000 +Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.81430000 0.00053300 0.64226900 0.00000000 +Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.84264800 -0.00129700 0.66342700 0.00000000 +Co 8.98277919 4.05242870 16.61713382 T 1 -0.01961300 0.00157700 0.00375300 -0.01961300 0.00157700 0.00375300 0.00000000 +Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.01423300 0.00001800 0.82110200 0.00000000 +Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.32453089 energy=-410.32453089 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58293512 11.58115991 15.32461165 T 1 -0.00825700 0.00922800 -0.01180500 -0.00825700 0.00922800 -0.01180500 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.21757186 3.83593152 14.94903514 T 1 -0.01055900 -0.01379900 -0.02144800 -0.01055900 -0.01379900 -0.02144800 +Fe 5.37197829 0.81903808 12.72539344 T 1 -0.00203200 0.00172300 0.00218900 -0.00203200 0.00172300 0.00218900 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.97906638 0.83419092 12.72907061 T 1 0.00244300 -0.00153700 -0.00217900 0.00244300 -0.00153700 -0.00217900 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 3.94848064 7.06258562 16.56690445 T 2 -0.03247600 -0.04092400 -0.03050800 -0.03247600 -0.04092400 -0.03050800 +H 7.66566760 8.14529625 17.00057835 T 2 -0.02116500 -0.01086400 0.01177400 -0.02116500 -0.01086400 0.01177400 +H 3.81379031 5.95802884 16.57311874 T 2 0.17175500 -0.06139000 0.07054300 0.17175500 -0.06139000 0.07054300 +H 3.96144307 7.39767067 17.62730988 T 2 -0.11326900 0.08497900 -0.07363700 -0.11326900 0.08497900 -0.07363700 +C 6.70078090 8.68853536 16.48684147 T 2 -0.01174600 0.00826200 0.00491400 -0.01174600 0.00826200 0.00491400 +H 6.44206229 9.49022845 17.21133035 T 2 -0.00539500 -0.01338700 -0.01312000 -0.00539500 -0.01338700 -0.01312000 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.11796068 energy=-410.11796068 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.59818742 11.56258268 15.33539498 T 1 -0.00570700 0.00445100 -0.00503200 -0.00570700 0.00445100 -0.00503200 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.23697927 3.85749846 14.98465515 T 1 -0.00240600 -0.00519300 -0.00253400 -0.00240600 -0.00519300 -0.00253400 +Fe 5.37172390 0.81863712 12.72452738 T 1 -0.00223100 -0.00059700 0.00106300 -0.00223100 -0.00059700 0.00106300 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.98092485 0.83421010 12.72969588 T 1 -0.00140500 -0.00233900 -0.00068500 -0.00140500 -0.00233900 -0.00068500 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.40751111 7.92579651 15.21770446 T 1 -0.08202300 -0.02821400 0.07260900 -0.08202300 -0.02821400 0.07260900 +Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.79583052 7.91223621 15.35909154 T 1 -0.05389000 0.24825000 -0.06316600 -0.05389000 0.24825000 -0.06316600 +Se -1.00957221 13.81743632 14.15011415 T 1 0.00070300 0.00126800 -0.00147100 0.00070300 0.00126800 -0.00147100 +Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57232399 1.84138191 14.27540098 T 1 -0.00336300 -0.00264000 -0.00179600 -0.00336300 -0.00264000 -0.00179600 +Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.59168855 6.42532809 14.02499362 T 1 0.03031500 0.04087700 0.05914400 0.03031500 0.04087700 0.05914400 +Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.15236941 9.23116523 14.06290039 T 1 0.02596500 0.06389700 -0.02272400 0.02596500 0.06389700 -0.02272400 +K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 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0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.40498875 7.83197046 15.46874992 T 1 -0.01696500 0.00925300 -0.02380200 -0.01696500 0.00925300 -0.02380200 +Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.97095655 8.04337734 15.31292494 T 1 -0.00009300 -0.00568000 -0.02104200 -0.00009300 -0.00568000 -0.02104200 +Se 4.17870603 13.80665218 14.14202476 T 1 0.00101300 -0.00202800 -0.00108400 0.00101300 -0.00202800 -0.00108400 +Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.78067875 1.80445958 14.28303099 T 1 0.00409300 -0.00075100 0.00113000 0.00409300 -0.00075100 0.00113000 +Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.76466236 6.50334110 14.07367421 T 1 -0.00941300 -0.00156800 -0.00538900 -0.00941300 -0.00156800 -0.00538900 +Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.98732305 9.30615342 14.03587671 T 1 0.00372000 0.00026400 -0.01874000 0.00372000 0.00026400 -0.01874000 +K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 3.99969008 7.09616896 16.62884248 T 2 -0.15834700 -0.10402700 -0.08120700 -0.15834700 -0.10402700 -0.08120700 +H 7.69451084 8.16601672 16.99924351 T 2 -0.01917300 -0.01678400 0.01252800 -0.01917300 -0.01678400 0.01252800 +H 3.54554439 6.09258823 16.47250267 T 2 0.33767200 -0.37553500 0.12763000 0.33767200 -0.37553500 0.12763000 +H 4.12597824 7.25439781 17.71902930 T 2 -0.14984700 0.19533100 -0.09621100 -0.14984700 0.19533100 -0.09621100 +C 6.71840900 8.69539746 16.48794359 T 2 -0.03447200 -0.03445700 -0.01541100 -0.03447200 -0.03445700 -0.01541100 +H 6.45678127 9.49573963 17.21282575 T 2 -0.01816200 -0.01198500 -0.02055800 -0.01816200 -0.01198500 -0.02055800 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-409.94454927 energy=-409.94454927 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.60140287 11.56089351 15.33519712 T 1 0.00059800 -0.00179700 -0.00497500 0.00059800 -0.00179700 -0.00497500 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.23707591 3.86041077 14.98503745 T 1 -0.00075800 0.00100700 0.00075600 -0.00075800 0.00100700 0.00075600 +Fe 5.37138222 0.81825462 12.72476310 T 1 -0.00148000 -0.00125600 0.00122800 -0.00148000 -0.00125600 0.00122800 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.98100385 0.83429428 12.72988939 T 1 0.00052200 -0.00224600 0.00098000 0.00052200 -0.00224600 0.00098000 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.44664219 7.94415831 15.18829404 T 1 -0.01396700 -0.00023200 0.00794800 -0.01396700 -0.00023200 0.00794800 +Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.82367160 7.78273741 15.38993180 T 1 0.00387600 0.00684400 0.01395500 0.00387600 0.00684400 0.01395500 +Se -1.00954411 13.81781657 14.15028111 T 1 0.00025800 -0.00302200 -0.00105500 0.00025800 -0.00302200 -0.00105500 +Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57293017 1.84116818 14.27638257 T 1 -0.00149000 0.00167900 0.00185300 -0.00149000 0.00167900 0.00185300 +Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57477019 6.40316893 13.99093495 T 1 -0.01030900 0.01175100 0.00280800 -0.01030900 0.01175100 0.00280800 +Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.13981348 9.19679545 14.06941512 T 1 -0.00059000 -0.00234600 -0.00477500 -0.00059000 -0.00234600 -0.00477500 +K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 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9.31134656 14.04287282 T 1 0.00134600 -0.00004400 -0.00445200 0.00134600 -0.00004400 -0.00445200 +K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.09163849 7.15312770 16.67600305 T 2 -0.00841400 -0.01895100 0.01080300 -0.00841400 -0.01895100 0.01080300 +H 7.70789470 8.17431056 17.00214816 T 2 -0.00695000 -0.01002700 0.00139400 -0.00695000 -0.01002700 0.00139400 +H 3.36221143 6.29763066 16.40827494 T 2 0.00448000 0.01081300 -0.00266300 0.00448000 0.01081300 -0.00266300 +H 4.20472061 7.14952528 17.77406356 T 2 -0.00064900 0.01331700 -0.00271800 -0.00064900 0.01331700 -0.00271800 +C 6.72861666 8.70429871 16.49327904 T 2 0.01100500 -0.01105300 -0.00306400 0.01100500 -0.01105300 -0.00306400 +H 6.46485030 9.49979546 17.22174325 T 2 -0.00226300 0.00189900 -0.00609000 -0.00226300 0.00189900 -0.00609000 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.02569391 energy=-410.02569391 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.60160428 11.56443116 15.33294188 T 1 0.00229800 0.00363200 -0.00633900 0.00229800 0.00363200 -0.00633900 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.22604897 3.89849044 14.98330531 T 1 -0.00615100 0.01961500 -0.00160100 -0.00615100 0.01961500 -0.00160100 +Fe 5.37104127 0.81910259 12.72557055 T 1 -0.00004500 -0.00229900 0.00012000 -0.00004500 -0.00229900 0.00012000 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.98078127 0.83523045 12.73038347 T 1 -0.00067400 -0.00585000 -0.00120000 -0.00067400 -0.00585000 -0.00120000 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.47932247 7.92762739 15.16769655 T 1 0.01046000 -0.01346900 -0.01494500 0.01046000 -0.01346900 -0.01494500 +Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.85085957 7.71560309 15.37378568 T 1 0.01161000 -0.03170200 -0.01619000 0.01161000 -0.03170200 -0.01619000 +Se -1.00961243 13.81800195 14.15056128 T 1 0.00044500 0.00364000 0.00088500 0.00044500 0.00364000 0.00088500 +Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57378504 1.84104537 14.27774461 T 1 0.00270900 0.00066700 0.00063300 0.00270900 0.00066700 0.00063300 +Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57715518 6.37787187 13.96234305 T 1 -0.00013000 -0.01399600 -0.02063500 -0.00013000 -0.01399600 -0.02063500 +Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.14761109 9.18897338 14.06216932 T 1 0.00956600 -0.00098200 -0.01599700 0.00956600 -0.00098200 -0.01599700 +K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 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0.00273400 0.00060700 +Fe 0.17761790 0.82694962 12.72873433 T 1 0.00223500 -0.00132300 -0.00030800 0.00223500 -0.00132300 -0.00030800 +Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.18003283 0.82052044 12.72212948 T 1 -0.00412700 -0.00036100 0.00159700 -0.00412700 -0.00036100 0.00159700 +Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.42703020 7.84048726 15.49010213 T 1 0.00050000 0.00572400 -0.00194600 0.00050000 0.00572400 -0.00194600 +Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.95969519 8.05250030 15.32248703 T 1 0.00528600 -0.00878800 0.00030700 0.00528600 -0.00878800 0.00030700 +Se 4.17880549 13.80648977 14.14248480 T 1 0.00005600 0.00403300 0.00376100 0.00005600 0.00403300 0.00376100 +Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77678662 1.80753919 14.28485918 T 1 -0.00290000 0.00331800 0.00019300 -0.00290000 0.00331800 0.00019300 +Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77682213 6.50150497 14.07487648 T 1 0.01707300 -0.00546700 0.00156700 0.01707300 -0.00546700 0.00156700 +Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.98376768 9.30049759 14.05835519 T 1 -0.00382800 0.00023800 -0.00519300 -0.00382800 0.00023800 -0.00519300 +K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.13053564 7.18083607 16.66220334 T 2 0.02858200 0.02601100 0.00630600 0.02858200 0.02601100 0.00630600 +H 7.71068503 8.16941939 17.01039282 T 2 -0.01514000 -0.00732400 0.00043700 -0.01514000 -0.00732400 0.00043700 +H 3.13287414 6.50930360 16.49345271 T 2 -0.14877300 0.11799900 0.05423300 -0.14877300 0.11799900 0.05423300 +H 4.31389859 7.00444361 17.73860830 T 2 0.06076400 -0.08052900 -0.02831700 0.06076400 -0.08052900 -0.02831700 +C 6.73786745 8.71954121 16.50596141 T 2 0.00402500 0.01512400 0.02862000 0.00402500 0.01512400 0.02862000 +H 6.48954268 9.51288330 17.24138444 T 2 0.01125100 0.00394900 0.01078600 0.01125100 0.00394900 0.01078600 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.13154618 energy=-410.13154618 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.60135146 11.56541905 15.33077493 T 1 0.00370000 0.00136400 -0.00736200 0.00370000 0.00136400 -0.00736200 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.21022504 3.94001794 14.98452898 T 1 -0.00943200 0.02961500 0.00114900 -0.00943200 0.02961500 0.00114900 +Fe 5.37052671 0.81969152 12.72574669 T 1 0.00218900 0.00269200 0.00096000 0.00218900 0.00269200 0.00096000 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.98053193 0.83549653 12.73018684 T 1 -0.00346500 -0.00413300 -0.00118700 -0.00346500 -0.00413300 -0.00118700 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.47781212 7.91160729 15.16454304 T 1 -0.00489800 -0.01596300 0.00609400 -0.00489800 -0.01596300 0.00609400 +Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.87847902 7.70312940 15.34181461 T 1 -0.00176900 -0.00749200 -0.01664700 -0.00176900 -0.00749200 -0.01664700 +Se -1.00988978 13.81861450 14.15122044 T 1 0.00041600 0.00346600 -0.00103400 0.00041600 0.00346600 -0.00103400 +Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57444882 1.84130682 14.27776093 T 1 0.00203800 -0.00094000 -0.00116800 0.00203800 -0.00094000 -0.00116800 +Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58588222 6.37054147 13.95478065 T 1 0.01287400 -0.01308800 0.00060600 0.01287400 -0.01308800 0.00060600 +Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.15561107 9.19717335 14.05675501 T 1 0.01497300 0.00646100 -0.00089900 0.01497300 0.00646100 -0.00089900 +K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 7.47877136 F 0 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4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.13729446 7.15628195 16.62817352 T 2 -0.01200300 -0.02014600 -0.02550100 -0.01200300 -0.02014600 -0.02550100 +H 7.70914383 8.15789314 17.01882522 T 2 -0.01867800 0.00210700 0.01552800 -0.01867800 0.00210700 0.01552800 +H 2.95465061 6.74946302 16.64497994 T 2 -0.12417000 0.18176900 0.10939200 -0.12417000 0.18176900 0.10939200 +H 4.39792193 6.83460220 17.65608743 T 2 0.05565700 -0.11533900 -0.06364400 0.05565700 -0.11533900 -0.06364400 +C 6.74879858 8.72874105 16.51773149 T 2 0.01020800 0.02806600 0.01920100 0.01020800 0.02806600 0.01920100 +H 6.51495047 9.52490829 17.25499067 T 2 0.02061800 -0.01263100 0.01230900 0.02061800 -0.01263100 0.01230900 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.25194203 energy=-410.25194203 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.60195245 11.56959425 15.32294449 T 1 0.00280100 -0.00083600 -0.00862700 0.00280100 -0.00083600 -0.00862700 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.19410493 3.97803989 14.98709020 T 1 -0.01118200 0.02890900 -0.00027000 -0.01118200 0.02890900 -0.00027000 +Fe 5.37000926 0.82330229 12.72817006 T 1 0.00019300 0.00398300 0.00120300 0.00019300 0.00398300 0.00120300 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.98016649 0.83475733 12.72986749 T 1 0.00028000 -0.00019200 -0.00027400 0.00028000 -0.00019200 -0.00027400 +Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.44447721 7.90049442 15.17075920 T 1 -0.01036600 -0.01319300 0.01071400 -0.01036600 -0.01319300 0.01071400 +Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.89756101 7.70424044 15.32129592 T 1 -0.01235400 -0.00529500 -0.00154200 -0.01235400 -0.00529500 -0.00154200 +Se -1.01039672 13.81831643 14.15086700 T 1 -0.00508200 0.00159300 0.00166100 -0.00508200 0.00159300 0.00166100 +Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.57640235 1.84250680 14.27679424 T 1 0.00134400 -0.00245700 0.00046200 0.00134400 -0.00245700 0.00046200 +Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58577844 6.37449936 13.96382021 T 1 0.01209400 0.00040700 0.00710600 0.01209400 0.00040700 0.00710600 +Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.16351713 9.20352468 14.05282092 T 1 0.00094300 -0.00845000 0.01236900 0.00094300 -0.00845000 0.01236900 +K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.79567209 11.55928117 15.10342145 T 1 -0.00112600 0.00239400 0.00497000 -0.00112600 0.00239400 0.00497000 +K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.35635875 3.96896549 14.94628507 T 1 0.00085200 -0.00017000 -0.00520800 0.00085200 -0.00017000 -0.00520800 +Fe 0.17680762 0.82847112 12.72992906 T 1 0.00393600 0.00022400 0.00221300 0.00393600 0.00022400 0.00221300 +Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.17394477 0.83076812 12.72619041 T 1 -0.00012000 0.00364300 -0.00124400 -0.00012000 0.00364300 -0.00124400 +Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.43697097 7.86833448 15.49296749 T 1 -0.00202300 0.01802800 0.00947600 -0.00202300 0.01802800 0.00947600 +Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 7.97126433 8.04469652 15.33253852 T 1 -0.01030000 0.00342100 0.01133800 -0.01030000 0.00342100 0.01133800 +Se 4.17858217 13.81177325 14.14864415 T 1 -0.00139700 0.00394800 0.00140700 -0.00139700 0.00394800 0.00140700 +Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.76753974 1.83763810 14.27643281 T 1 -0.00138600 0.00924600 -0.00465500 -0.00138600 0.00924600 -0.00465500 +Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77387364 6.51444501 14.07705515 T 1 0.00434500 0.00186800 0.00418000 0.00434500 0.00186800 0.00418000 +Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.98023191 9.28868931 14.05605420 T 1 -0.00016900 0.00089000 -0.01591300 -0.00016900 0.00089000 -0.01591300 +K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.12759115 7.11803715 16.58720568 T 2 -0.00267900 -0.03895000 -0.02532200 -0.00267900 -0.03895000 -0.02532200 +H 7.69348293 8.14101464 17.03704372 T 2 0.02371400 -0.02089000 0.00618300 0.02371400 -0.02089000 0.00618300 +H 2.87575812 7.04551830 16.78860992 T 2 -0.05699400 0.20996800 0.09315600 -0.05699400 0.20996800 0.09315600 +H 4.42860656 6.64851522 17.54592144 T 2 0.01304500 -0.13531300 -0.07921900 0.01304500 -0.13531300 -0.07921900 +C 6.75995725 8.72845987 16.52716962 T 2 -0.00075300 0.01371700 0.00722400 -0.00075300 0.01371700 0.00722400 +H 6.53050977 9.52583977 17.26410021 T 2 0.01448100 0.00443700 0.00285400 0.01448100 0.00443700 0.00285400 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.35956781 energy=-410.35956781 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 1.60060692 11.57747317 15.30811473 T 1 -0.00058900 0.00207700 -0.00863800 -0.00058900 0.00207700 -0.00863800 +K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 4.17521341 4.00760118 14.97879167 T 1 -0.00948100 0.01359400 -0.00865200 -0.00948100 0.01359400 -0.00865200 +Fe 5.36944156 0.82444776 12.72848638 T 1 0.00323200 0.00085300 -0.00082900 0.00323200 0.00085300 -0.00082900 +Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 2.97904819 0.83474678 12.72948411 T 1 -0.00081500 0.00215900 -0.00231100 -0.00081500 0.00215900 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T 1 -0.00270600 -0.00084400 -0.00039400 -0.00270600 -0.00084400 -0.00039400 +Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.47150813 7.85731467 15.48913168 T 1 -0.01487000 -0.00074900 -0.02781300 -0.01487000 -0.00074900 -0.02781300 +Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.03445662 8.00575283 15.30973526 T 1 -0.01599600 0.00911700 -0.00999600 -0.01599600 0.00911700 -0.00999600 +Se 4.17736831 13.81281948 14.14933394 T 1 -0.00007100 0.00587300 0.00093800 -0.00007100 0.00587300 0.00093800 +Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.75926908 1.84469089 14.27151598 T 1 -0.00007800 0.00014000 -0.00112900 -0.00007800 0.00014000 -0.00112900 +Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77674530 6.50845864 14.06569591 T 1 0.00911100 -0.01234500 0.00068800 0.00911100 -0.01234500 0.00068800 +Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -0.98865896 9.30697237 14.01533611 T 1 -0.00170400 0.02153500 -0.01165500 -0.00170400 0.02153500 -0.01165500 +K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 4.11785122 7.00491462 16.49416238 T 2 0.02658600 -0.01099000 0.01031900 0.02658600 -0.01099000 0.01031900 +H 7.70213493 8.09332539 17.04166630 T 2 0.02834500 0.01362400 0.02896600 0.02834500 0.01362400 0.02896600 +H 3.20690425 7.58118776 17.03361605 T 2 -0.02461000 0.01329900 -0.01673200 -0.02461000 0.01329900 -0.01673200 +H 4.33005065 6.15495694 17.17592412 T 2 0.00906000 0.01433400 0.00116000 0.00906000 0.01433400 0.00116000 +C 6.82074059 8.70551238 16.50486546 T 2 -0.01513400 -0.02086400 -0.02755300 -0.01513400 -0.02086400 -0.02755300 +H 6.60815928 9.54717375 17.19573929 T 2 -0.00203500 -0.01719300 0.04631800 -0.00203500 -0.01719300 0.04631800 +86 +Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-410.37334798 energy=-410.37334798 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-410.38700941 pbc="T T T" +K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01147400 0.04163300 0.46543600 0.00000000 +K 1.57931136 11.60807514 15.26494950 T 1 -0.00676000 0.00299000 -0.00103800 -0.00676000 0.00299000 -0.00103800 0.00000000 +K 1.58532624 4.23191658 11.37379852 F 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0.00000000 0.00000000 0.00000000 0.00884100 0.03586600 -0.23244800 0.00000000 +Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.01732900 0.01339100 -0.12600200 0.00000000 +Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00666600 0.02806700 -0.23529400 0.00000000 +Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.00569700 -0.03123700 -0.11183800 0.00000000 +Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 -0.01018300 2.42838200 -0.11132400 0.00000000 +Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 -0.01127600 1.66491000 0.42017700 0.00000000 +Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02323700 -2.09501300 0.05168200 0.00000000 +Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02241800 -1.81411400 -0.85861000 0.00000000 +Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 +H 7.66363253 8.12944771 17.01501575 T 2 -0.00479800 0.01772400 0.02880100 -0.00479800 0.01772400 0.02880100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz new file mode 100644 index 000000000..2ee658a6e --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz @@ -0,0 +1,600 @@ +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-307.97374535 energy=-307.97374535 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-307.98022962 pbc="T T T" +Hf -1.12450693 5.20175166 17.77373487 T 1 -0.00467400 0.01931000 0.00212300 -0.00467400 0.01931000 0.00212300 0.00000000 +Hf -1.30778812 11.52517940 18.07843858 T 1 -0.02042700 0.00384600 -0.00499300 -0.02042700 0.00384600 -0.00499300 0.00000000 +Hf -1.23757806 8.36827627 18.00962535 T 1 0.00893300 0.00483300 -0.03346500 0.00893300 0.00483300 -0.03346500 0.00000000 +Hf 2.60833793 1.83683286 15.80676810 T 1 0.00800000 0.00174300 0.00156200 0.00800000 0.00174300 0.00156200 0.00000000 +Cu -0.04953410 3.01801849 15.87449569 T 1 0.01434000 -0.01857800 0.00880100 0.01434000 -0.01857800 0.00880100 0.00000000 +Cu 0.04429704 10.28226098 20.29372603 T 1 0.02094800 -0.00486300 0.00439700 0.02094800 -0.00486300 0.00439700 0.00000000 +Cu 5.15579987 6.63470149 20.51738740 T 1 0.00161700 -0.00346700 -0.00017700 0.00161700 -0.00346700 -0.00017700 0.00000000 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00167000 0.00770000 -0.04754700 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.20760100 0.33030900 -0.38706400 0.00000000 +Sn 0.02008071 0.22653115 15.82955548 T 1 -0.00634500 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5.17091204 3.56866974 20.41113401 T 1 -0.00822800 -0.00348900 0.01134700 -0.00822800 -0.00348900 0.01134700 0.00000000 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.19119400 -0.15277700 -0.10153800 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.25827000 0.07076400 0.47120400 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.12327700 0.24432500 -0.27121000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.05094200 0.15407000 -0.27000300 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 -0.30498100 -0.35401500 0.60637300 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.17841500 -0.41398300 -0.31010500 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.15299800 -0.08534400 0.27567600 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.11714400 0.05681000 0.19332900 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.13746300 -0.19957700 0.22903700 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.24742300 -0.11429900 -0.35757300 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00448400 0.16700800 0.00940700 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.03552800 0.21783900 -0.01051900 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.14802100 -0.03446300 -0.25822000 0.00000000 +C 1.92167474 6.17026455 22.92593922 T 2 -0.00347400 0.01671200 0.04569200 -0.00347400 0.01671200 0.04569200 0.00000000 +C 0.64731723 6.70613030 23.56358951 T 2 -0.01649600 0.00218700 0.00157300 -0.01649600 0.00218700 0.00157300 0.00000000 +H 1.98774798 5.07146257 23.05858156 T 2 0.01547100 0.00560000 -0.00274200 0.01547100 0.00560000 -0.00274200 0.00000000 +H 2.82517698 6.61710073 23.38080590 T 2 0.02230000 0.02446300 0.01434700 0.02230000 0.02446300 0.01434700 0.00000000 +H 0.57466283 7.79639425 23.42383387 T 2 -0.00660600 -0.01145600 0.00979900 -0.00660600 -0.01145600 0.00979900 0.00000000 +H -0.24804425 6.23333918 23.12743414 T 2 0.00174400 -0.00133000 -0.00290500 0.00174400 -0.00133000 -0.00290500 0.00000000 +H 0.65921424 6.49236922 24.64695272 T 2 0.00671700 -0.00227700 -0.00967600 0.00671700 -0.00227700 -0.00967600 0.00000000 +O 1.95136525 6.45381446 21.49029315 T 2 -0.00342400 0.00459500 -0.04327800 -0.00342400 0.00459500 -0.04327800 0.00000000 +C 1.79508876 9.90109160 21.68728576 T 2 0.04315800 0.00683000 0.00627300 0.04315800 0.00683000 0.00627300 0.00000000 +H 1.22333560 10.21601755 22.58010524 T 2 0.00649400 0.01026500 0.03251600 0.00649400 0.01026500 0.03251600 0.00000000 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.93268131 energy=-307.93268131 pbc="T T T" +Hf -1.10780273 5.20568646 17.78836732 T 1 -0.00164200 0.00377100 -0.00233300 -0.00164200 0.00377100 -0.00233300 +Hf -1.29607968 11.53352119 18.08416456 T 1 0.00015100 -0.00122300 -0.00418900 0.00015100 -0.00122300 -0.00418900 +Hf -1.23734393 8.37465690 17.99034137 T 1 0.00639700 -0.00319200 -0.00059700 0.00639700 -0.00319200 -0.00059700 +Hf 2.62683274 1.84248340 15.81835612 T 1 -0.00269600 0.00193100 0.00128400 -0.00269600 0.00193100 0.00128400 +Cu -0.02514852 3.02832894 15.89784987 T 1 0.00116900 -0.00020400 -0.00259300 0.00116900 -0.00020400 -0.00259300 +Cu 0.11928761 10.30816464 20.33663743 T 1 -0.00743200 0.00190700 -0.00430100 -0.00743200 0.00190700 -0.00430100 +Cu 5.19249227 6.59453902 20.48193254 T 1 -0.00297500 0.00981800 0.00194300 -0.00297500 0.00981800 0.00194300 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.03834756 0.24826596 15.84584976 T 1 -0.00181800 0.00411100 0.00030500 -0.00181800 0.00411100 0.00030500 +Sn 1.29512511 3.57223910 18.15473360 T 1 -0.00122600 0.00953500 0.00586200 -0.00122600 0.00953500 0.00586200 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.78101126 5.18940390 20.09784051 T 1 -0.01205600 0.01663800 0.00621400 -0.01205600 0.01663800 0.00621400 +Hf 2.60841363 11.58971422 20.39168979 T 1 -0.00035400 0.00868900 -0.00685100 -0.00035400 0.00868900 -0.00685100 +Hf 2.55326919 8.33745141 20.44230187 T 1 -0.01450900 -0.00949000 0.00703400 -0.01450900 -0.00949000 0.00703400 +Hf 6.53406642 1.85347612 18.10323119 T 1 -0.00559900 0.00412000 0.00047600 -0.00559900 0.00412000 0.00047600 +Cu 3.90835728 3.00703575 18.13117148 T 1 -0.00279900 0.00367500 -0.00326200 -0.00279900 0.00367500 -0.00326200 +Cu 3.91960701 10.31960085 22.53068615 T 1 -0.01192800 0.00406700 -0.00545900 -0.01192800 0.00406700 -0.00545900 +Cu 1.19563400 6.64707991 18.29074542 T 1 -0.00125600 -0.00521900 -0.00229000 -0.00125600 -0.00521900 -0.00229000 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.89980255 0.24544061 18.06930701 T 1 -0.00162500 0.00267200 -0.00424800 -0.00162500 0.00267200 -0.00424800 +Sn 5.18904993 3.56322711 20.42576368 T 1 -0.00587400 0.01469300 0.00312600 -0.00587400 0.01469300 0.00312600 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.41484683 6.52769270 23.01521792 T 2 -0.02884300 -0.00565000 -0.00091900 -0.02884300 -0.00565000 -0.00091900 +C 1.15890958 6.70641824 23.85513837 T 2 -0.04858500 0.01296100 -0.00792700 -0.04858500 0.01296100 -0.00792700 +H 2.94683626 5.59221105 23.27452704 T 2 0.01272700 -0.01423200 -0.02827200 0.01272700 -0.01423200 -0.02827200 +H 3.12539191 7.36078580 23.18110863 T 2 0.00236200 -0.01673500 0.01840600 0.00236200 -0.01673500 0.01840600 +H 1.44666544 6.92882137 24.89801252 T 2 -0.00273200 -0.03874700 -0.00295600 -0.00273200 -0.03874700 -0.00295600 +H 0.56599385 7.55545138 23.47840454 T 2 -0.01441900 -0.00963100 0.03153400 -0.01441900 -0.00963100 0.03153400 +H 0.52991411 5.80089231 23.85656130 T 2 -0.01839300 0.01518000 -0.04567100 -0.01839300 0.01518000 -0.04567100 +O 2.09366258 6.50423576 21.58084897 T 2 0.00229000 -0.02491700 -0.02230700 0.00229000 -0.02491700 -0.02230700 +C 1.85620132 9.91369276 21.68632171 T 2 -0.00349300 0.00348500 -0.01494500 -0.00349300 0.00348500 -0.01494500 +H 1.31222199 10.01058421 22.64490642 T 2 -0.02417700 0.03432500 0.00305300 -0.02417700 0.03432500 0.00305300 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.83063273 energy=-307.83063273 pbc="T T T" +Hf -1.09548500 5.19626256 17.79019188 T 1 0.00031200 0.00672300 0.00083900 0.00031200 0.00672300 0.00083900 +Hf -1.28632753 11.53347956 18.08761911 T 1 -0.00405400 0.00282600 -0.00233000 -0.00405400 0.00282600 -0.00233000 +Hf -1.26184504 8.36999758 17.96621819 T 1 0.04636500 0.00854200 0.01998000 0.04636500 0.00854200 0.01998000 +Hf 2.63587213 1.84045198 15.82172471 T 1 -0.00219300 0.00290100 0.00159600 -0.00219300 0.00290100 0.00159600 +Cu -0.01660206 3.02217186 15.89828716 T 1 -0.00058500 0.01417700 0.00250500 -0.00058500 0.01417700 0.00250500 +Cu 0.14662521 10.32586926 20.35196625 T 1 -0.00778000 -0.00727100 0.00069800 -0.00778000 -0.00727100 0.00069800 +Cu 5.21159579 6.54132055 20.45810617 T 1 -0.00665800 0.03650100 0.00874400 -0.00665800 0.03650100 0.00874400 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04552315 0.24999763 15.84631109 T 1 0.00324300 0.01025000 -0.00175700 0.00324300 0.01025000 -0.00175700 +Sn 1.30087102 3.56281574 18.16047380 T 1 0.00851200 0.01862200 0.00013200 0.00851200 0.01862200 0.00013200 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.79276604 5.17327588 20.10857279 T 1 -0.00044000 0.00570300 -0.00314500 -0.00044000 0.00570300 -0.00314500 +Hf 2.61687969 11.57302399 20.40206279 T 1 0.00084800 0.01876700 -0.00253000 0.00084800 0.01876700 -0.00253000 +Hf 2.63998129 8.29922155 20.49975149 T 1 -0.10353200 0.05468000 -0.11818900 -0.10353200 0.05468000 -0.11818900 +Hf 6.53611065 1.84692065 18.10208672 T 1 0.00109800 0.01057100 0.00460300 0.00109800 0.01057100 0.00460300 +Cu 3.91312293 3.00460691 18.13516805 T 1 -0.00049500 0.00507600 0.00202600 -0.00049500 0.00507600 0.00202600 +Cu 3.96783186 10.34299733 22.56800976 T 1 -0.02066900 0.01234700 -0.02711600 -0.02066900 0.01234700 -0.02711600 +Cu 1.20692066 6.62594137 18.30491646 T 1 -0.01151700 0.03875400 0.02331600 -0.01151700 0.03875400 0.02331600 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.90866270 0.24282257 18.07655269 T 1 -0.00097900 0.00457900 -0.00443600 -0.00097900 0.00457900 -0.00443600 +Sn 5.19630951 3.54875395 20.42971719 T 1 -0.01243700 0.01307500 -0.00106500 -0.01243700 0.01307500 -0.00106500 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.61662202 6.63827620 23.03509875 T 2 -0.01012200 -0.00379900 -0.01964900 -0.01012200 -0.00379900 -0.01964900 +C 1.45333950 6.88165585 23.98444189 T 2 -0.02554700 -0.02578300 0.00025900 -0.02554700 -0.02578300 0.00025900 +H 3.21675144 5.75423714 23.32334155 T 2 -0.03662300 -0.04079200 -0.03906000 -0.03662300 -0.04079200 -0.03906000 +H 3.31944816 7.50044046 23.05654343 T 2 -0.00860300 -0.00419900 0.01672800 -0.00860300 -0.00419900 0.01672800 +H 1.85022454 7.25668326 24.94537688 T 2 -0.02761800 -0.06314700 -0.00672200 -0.02761800 -0.06314700 -0.00672200 +H 0.77620576 7.64901704 23.57781885 T 2 -0.01208500 -0.00294700 0.02112100 -0.01208500 -0.00294700 0.02112100 +H 0.87763717 5.96350960 24.18086301 T 2 -0.04136500 -0.02278100 -0.03780900 -0.04136500 -0.02278100 -0.03780900 +O 2.17037616 6.47879475 21.64294637 T 2 -0.02338200 0.05193700 -0.01176500 -0.02338200 0.05193700 -0.01176500 +C 1.89138448 9.92102188 21.68415805 T 2 -0.01918300 0.00194300 -0.02087400 -0.01918300 0.00194300 -0.02087400 +H 1.35733095 9.88998746 22.65313046 T 2 -0.01447900 0.04129800 0.00040900 -0.01447900 0.04129800 0.00040900 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.62420919 energy=-307.62420919 pbc="T T T" +Hf -1.09371480 5.17660113 17.78504157 T 1 0.01233300 0.01664400 0.00796600 0.01233300 0.01664400 0.00796600 +Hf -1.27675742 11.52416602 18.09348855 T 1 -0.01091700 -0.00206900 0.01120100 -0.01091700 -0.00206900 0.01120100 +Hf -1.36521063 8.35514945 17.91677698 T 1 0.12530400 0.00121700 -0.01381000 0.12530400 0.00121700 -0.01381000 +Hf 2.64436647 1.83362551 15.81969781 T 1 0.00133900 0.00075000 0.00244600 0.00133900 0.00075000 0.00244600 +Cu -0.01812421 2.98067154 15.88850760 T 1 0.01653500 0.03276300 0.00961900 0.01653500 0.03276300 0.00961900 +Cu 0.15006333 10.33431021 20.35244173 T 1 0.01297500 -0.01622500 0.00717200 0.01297500 -0.01622500 0.00717200 +Cu 5.23113312 6.45443331 20.43952771 T 1 -0.01176700 0.03446000 0.03486800 -0.01176700 0.03446000 0.03486800 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05045487 0.22016459 15.84051177 T 1 -0.01043200 0.02190100 0.00228300 -0.01043200 0.02190100 0.00228300 +Sn 1.28903627 3.51920395 18.15517363 T 1 0.00935400 0.02476700 0.01731700 0.00935400 0.02476700 0.01731700 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.80064319 5.12626755 20.07737730 T 1 0.03115300 -0.00261100 0.01082000 0.03115300 -0.00261100 0.01082000 +Hf 2.61445525 11.51686808 20.40506228 T 1 0.00574400 0.06176600 -0.00319300 0.00574400 0.06176600 -0.00319300 +Hf 2.88111364 8.20599704 20.77962750 T 1 -0.19425100 0.03771200 -0.31701200 -0.19425100 0.03771200 -0.31701200 +Hf 6.53728445 1.82520516 18.09401238 T 1 0.00047600 0.00781900 0.00038200 0.00047600 0.00781900 0.00038200 +Cu 3.90858771 2.98763979 18.13155127 T 1 0.00970900 0.00457900 0.00882500 0.00970900 0.00457900 0.00882500 +Cu 4.00579590 10.31633857 22.62006646 T 1 0.00118400 0.00725900 -0.05865700 0.00118400 0.00725900 -0.05865700 +Cu 1.23204385 6.53713808 18.25621559 T 1 -0.00924700 0.06731900 0.06728200 -0.00924700 0.06731900 0.06728200 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.91699378 0.23086147 18.08249893 T 1 0.00561600 -0.00655900 -0.00674300 0.00561600 -0.00655900 -0.00674300 +Sn 5.20431501 3.51359065 20.41934150 T 1 0.00725600 -0.00290100 0.01939400 0.00725600 -0.00290100 0.01939400 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.65815465 6.63953651 23.05589209 T 2 -0.01427300 0.01360000 0.01782300 -0.01427300 0.01360000 0.01782300 +C 1.50597626 6.92948551 24.00367193 T 2 -0.01093300 -0.03962100 0.00910200 -0.01093300 -0.03962100 0.00910200 +H 3.32348429 5.83092483 23.41145954 T 2 -0.04755800 -0.06553100 -0.04511900 -0.04755800 -0.06553100 -0.04511900 +H 3.35812314 7.53623877 23.00675581 T 2 -0.14963600 -0.04051900 -0.00950900 -0.14963600 -0.04051900 -0.00950900 +H 1.90385904 7.39215763 24.92415729 T 2 -0.02712400 -0.05727100 0.01594600 -0.02712400 -0.05727100 0.01594600 +H 0.79503207 7.63646438 23.54832384 T 2 -0.00874900 -0.00659000 0.02128200 -0.00874900 -0.00659000 0.02128200 +H 0.96552054 6.00945951 24.27603413 T 2 -0.02688600 -0.03352500 -0.00920200 -0.02688600 -0.03352500 -0.00920200 +O 2.20494457 6.34895841 21.70282578 T 2 -0.02023600 0.11007200 -0.04492500 -0.02023600 0.11007200 -0.04492500 +C 1.94246872 9.90255627 21.71743678 T 2 -0.01596300 -0.00281400 -0.02235200 -0.01596300 -0.00281400 -0.02235200 +H 1.37318358 9.79373679 22.66080928 T 2 0.00958900 0.05618300 0.03655700 0.00958900 0.05618300 0.03655700 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.31379136 energy=-307.31379136 pbc="T T T" +Hf -1.10681841 5.16820590 17.77765225 T 1 0.00237000 0.01294600 0.00618400 0.00237000 0.01294600 0.00618400 +Hf -1.26551425 11.52264161 18.08374177 T 1 -0.02572900 -0.00026300 0.02229300 -0.02572900 -0.00026300 0.02229300 +Hf -1.48843817 8.34717673 17.91939124 T 1 0.17187000 0.03228100 -0.05997500 0.17187000 0.03228100 -0.05997500 +Hf 2.64140215 1.83292245 15.81431003 T 1 0.01077100 0.00162500 -0.00096100 0.01077100 0.00162500 -0.00096100 +Cu -0.03188819 2.94931146 15.87671100 T 1 0.00791300 0.00743100 0.01139900 0.00791300 0.00743100 0.01139900 +Cu 0.13653648 10.34706665 20.34481079 T 1 0.00247100 0.00229800 -0.00300000 0.00247100 0.00229800 -0.00300000 +Cu 5.23989015 6.41763781 20.40664610 T 1 0.00296800 0.01409300 0.04191500 0.00296800 0.01409300 0.04191500 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05340761 0.19087259 15.84148814 T 1 -0.01305400 0.00900200 -0.01579200 -0.01305400 0.00900200 -0.01579200 +Sn 1.27106654 3.49144536 18.14216288 T 1 0.00515600 0.00127000 0.02461800 0.00515600 0.00127000 0.02461800 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.77173654 5.12918008 20.05863436 T 1 0.04880900 0.00053100 0.00813500 0.04880900 0.00053100 0.00813500 +Hf 2.61700449 11.46856493 20.39932061 T 1 -0.01052500 0.05928600 -0.00433800 -0.01052500 0.05928600 -0.00433800 +Hf 3.08459714 8.15431975 21.09201553 T 1 -0.07192800 0.10656100 -0.43310200 -0.07192800 0.10656100 -0.43310200 +Hf 6.53566108 1.81535736 18.08861450 T 1 -0.00109300 0.00095500 -0.00607100 -0.00109300 0.00095500 -0.00607100 +Cu 3.90028865 2.98151610 18.12386410 T 1 -0.00070700 0.00836900 0.00736700 -0.00070700 0.00836900 0.00736700 +Cu 4.00420161 10.30628095 22.67471308 T 1 0.03761900 -0.02192600 -0.03278300 0.03761900 -0.02192600 -0.03278300 +Cu 1.24016122 6.46335158 18.18256992 T 1 0.00288500 0.01427500 0.04658100 0.00288500 0.01427500 0.04658100 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.91772940 0.22604030 18.07936909 T 1 0.00651500 0.01513400 0.00318100 0.00651500 0.01513400 0.00318100 +Sn 5.19055452 3.51984824 20.40475616 T 1 -0.00154500 -0.01732900 0.00473600 -0.00154500 -0.01732900 0.00473600 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.67346676 6.63923564 23.05172573 T 2 0.17071900 0.08636400 0.12469300 0.17071900 0.08636400 0.12469300 +C 1.52638901 6.96438755 23.99465299 T 2 0.04120900 0.00852200 0.04046600 0.04120900 0.00852200 0.04046600 +H 3.36923002 5.88586240 23.45641834 T 2 -0.00098800 -0.11530400 0.06394900 -0.00098800 -0.11530400 0.06394900 +H 3.50201677 7.58110298 23.00420220 T 2 -0.75665800 -0.56956400 -0.00255200 -0.75665800 -0.56956400 -0.00255200 +H 1.92630148 7.45375385 24.89721191 T 2 -0.02431700 0.01230600 0.07158600 -0.02431700 0.01230600 0.07158600 +H 0.79221734 7.64033309 23.52817678 T 2 0.05288300 -0.00496800 -0.00056900 0.05288300 -0.00496800 -0.00056900 +H 1.00199783 6.04214955 24.29752892 T 2 0.02485700 -0.01910100 -0.01110500 0.02485700 -0.01910100 -0.01110500 +O 2.21448938 6.23763843 21.75433380 T 2 0.15719800 0.29281200 0.02041400 0.15719800 0.29281200 0.02041400 +C 1.95968001 9.91247331 21.73171170 T 2 0.03695800 -0.04060700 0.01208800 0.03695800 -0.04060700 0.01208800 +H 1.35641367 9.73855881 22.64494013 T 2 -0.01733700 0.05031100 0.03141700 -0.01733700 0.05031100 0.03141700 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.04790876 energy=-307.04790876 pbc="T T T" +Hf -1.10791542 5.16653961 17.77567584 T 1 0.00069000 0.00949200 -0.00692900 0.00069000 0.00949200 -0.00692900 +Hf -1.25885346 11.52417989 18.07779814 T 1 0.00326100 -0.00226700 0.00037300 0.00326100 -0.00226700 0.00037300 +Hf -1.53507454 8.33869530 17.93595007 T 1 -0.00769300 -0.00587500 -0.00282900 -0.00769300 -0.00587500 -0.00282900 +Hf 2.63907632 1.83288461 15.81436486 T 1 -0.00176700 -0.00083800 -0.00038400 -0.00176700 -0.00083800 -0.00038400 +Cu -0.03313231 2.94764806 15.87369319 T 1 0.00357700 0.00155900 0.00068100 0.00357700 0.00155900 0.00068100 +Cu 0.13606353 10.34633689 20.34463336 T 1 0.00399400 -0.00206100 -0.00226300 0.00399400 -0.00206100 -0.00226300 +Cu 5.23830502 6.41455027 20.39724521 T 1 -0.00047300 -0.00149500 0.00266300 -0.00047300 -0.00149500 0.00266300 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05779965 0.18729629 15.84294971 T 1 -0.00367900 -0.00454500 -0.01179200 -0.00367900 -0.00454500 -0.01179200 +Sn 1.26937608 3.48892901 18.13538639 T 1 -0.00302400 0.00020700 0.00567100 -0.00302400 0.00020700 0.00567100 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.75878151 5.13264967 20.05820142 T 1 -0.00972100 0.01379500 0.00644300 -0.00972100 0.01379500 0.00644300 +Hf 2.62027166 11.45687354 20.39894115 T 1 -0.00355700 -0.01025100 0.00323900 -0.00355700 -0.01025100 0.00323900 +Hf 3.10630638 8.11393115 21.20670050 T 1 -0.00403000 0.00231600 -0.01368000 -0.00403000 0.00231600 -0.01368000 +Hf 6.53622234 1.81505469 18.08986301 T 1 0.00267700 0.00082900 0.00069200 0.00267700 0.00082900 0.00069200 +Cu 3.89957914 2.97831708 18.12243702 T 1 0.00128800 -0.00172000 0.00119600 0.00128800 -0.00172000 0.00119600 +Cu 3.99479975 10.30966235 22.68380448 T 1 0.00555700 -0.00159100 0.00555100 0.00555700 -0.00159100 0.00555100 +Cu 1.23999348 6.45798522 18.16964554 T 1 -0.00001000 -0.00718300 -0.00337500 -0.00001000 -0.00718300 -0.00337500 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.91757350 0.22539213 18.07759159 T 1 0.00234100 0.00837600 -0.00468700 0.00234100 0.00837600 -0.00468700 +Sn 5.18911058 3.52199301 20.40338014 T 1 -0.00166900 -0.00190900 0.00018200 -0.00166900 -0.00190900 0.00018200 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.63512069 6.62183637 23.01678078 T 2 0.02304800 -0.00692600 -0.00448100 0.02304800 -0.00692600 -0.00448100 +C 1.51629114 6.96199221 23.98186679 T 2 0.00205500 -0.00473100 -0.00110700 0.00205500 -0.00473100 -0.00110700 +H 3.37127581 5.91519182 23.43725210 T 2 -0.00969100 0.01149900 -0.01519700 -0.00969100 0.01149900 -0.01519700 +H 3.70274716 7.73373511 23.00034574 T 2 -0.00836100 -0.01646700 -0.00276300 -0.00836100 -0.01646700 -0.00276300 +H 1.93473434 7.45153359 24.87753818 T 2 0.00254800 0.00346600 0.00228300 0.00254800 0.00346600 0.00228300 +H 0.77585324 7.64067761 23.53048910 T 2 -0.00926800 -0.00329500 0.00930100 -0.00926800 -0.00329500 0.00930100 +H 0.99061698 6.04395666 24.30342968 T 2 -0.00183600 -0.00710500 0.00678600 -0.00183600 -0.00710500 0.00678600 +O 2.17377290 6.16202180 21.75033694 T 2 0.01677700 0.00681800 0.00832400 0.01677700 0.00681800 0.00832400 +C 1.95038735 9.92406453 21.72536081 T 2 0.00510500 -0.01155300 -0.01434900 0.00510500 -0.01155300 -0.01434900 +H 1.35527520 9.72523018 22.64078680 T 2 -0.00254200 0.00093600 -0.00102200 -0.00254200 0.00093600 -0.00102200 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.29464858 energy=-307.29464858 pbc="T T T" +Hf -1.10970222 5.16423245 17.77354437 T 1 -0.00814700 -0.00639900 -0.00903200 -0.00814700 -0.00639900 -0.00903200 +Hf -1.25587679 11.52313599 18.07668949 T 1 0.00946800 -0.00135600 -0.00624300 0.00946800 -0.00135600 -0.00624300 +Hf -1.57087043 8.32783898 17.94690588 T 1 -0.17084000 -0.05709200 0.04799900 -0.17084000 -0.05709200 0.04799900 +Hf 2.63838789 1.83284984 15.81494322 T 1 -0.00641800 -0.00516800 0.00312700 -0.00641800 -0.00516800 0.00312700 +Cu -0.03338183 2.94615814 15.87234423 T 1 -0.00136700 0.00264100 -0.00364800 -0.00136700 0.00264100 -0.00364800 +Cu 0.13758867 10.34466954 20.34614888 T 1 0.00265600 -0.01386300 0.00288100 0.00265600 -0.01386300 0.00288100 +Cu 5.23775296 6.41190804 20.39142526 T 1 -0.01248600 -0.00850300 -0.02161700 -0.01248600 -0.00850300 -0.02161700 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.05876048 0.19070262 15.84293811 T 1 0.00539100 0.01270000 -0.00894900 0.00539100 0.01270000 -0.00894900 +Sn 1.26738491 3.48650576 18.13048909 T 1 -0.00318900 -0.00432200 -0.01151700 -0.00318900 -0.00432200 -0.01151700 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.75125505 5.12633122 20.06010132 T 1 -0.04496400 -0.02766100 0.01089700 -0.04496400 -0.02766100 0.01089700 +Hf 2.62164871 11.44722976 20.40207061 T 1 0.01607100 -0.03971200 0.00354300 0.01607100 -0.03971200 0.00354300 +Hf 3.10377811 8.07348980 21.27669055 T 1 -0.00802600 -0.17117100 0.31093900 -0.00802600 -0.17117100 0.31093900 +Hf 6.53641795 1.81488646 18.09045434 T 1 -0.00098100 -0.00312000 0.00301000 -0.00098100 -0.00312000 0.00301000 +Cu 3.89954103 2.97576109 18.12144590 T 1 0.00118800 -0.01594300 -0.00367500 0.00118800 -0.01594300 -0.00367500 +Cu 3.98830434 10.32836615 22.68818290 T 1 -0.02715200 0.07222500 0.00829800 -0.02715200 0.07222500 0.00829800 +Cu 1.23982187 6.45443811 18.16347983 T 1 0.00066900 -0.01865600 -0.02975500 0.00066900 -0.01865600 -0.02975500 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.91792450 0.22323299 18.07721899 T 1 0.00268000 0.00107900 -0.00596000 0.00268000 0.00107900 -0.00596000 +Sn 5.19023041 3.52153006 20.40191387 T 1 0.00366400 -0.00900300 -0.00445900 0.00366400 -0.00900300 -0.00445900 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.59705564 6.60832816 22.99033002 T 2 -0.19013000 -0.08944900 -0.12020800 -0.19013000 -0.08944900 -0.12020800 +C 1.49966308 6.95131969 23.97414795 T 2 -0.07455100 -0.04952200 -0.02757300 -0.07455100 -0.04952200 -0.02757300 +H 3.36078250 5.93335060 23.41724647 T 2 -0.03438000 0.07777600 -0.10556200 -0.03438000 0.07777600 -0.10556200 +H 3.91865327 7.89272312 22.99100907 T 2 1.01076200 0.75025200 -0.04461900 1.01076200 0.75025200 -0.04461900 +H 1.93830197 7.44156662 24.86302376 T 2 -0.00027000 -0.03585900 -0.08283300 -0.00027000 -0.03585900 -0.08283300 +H 0.76016836 7.63993047 23.53542844 T 2 -0.07861500 -0.02538000 0.04839500 -0.07861500 -0.02538000 0.04839500 +H 0.97268662 6.03883769 24.31250813 T 2 -0.07232800 0.00510800 0.04097500 -0.07232800 0.00510800 0.04097500 +O 2.13724477 6.10889951 21.73045395 T 2 -0.19178500 -0.25423400 -0.08432500 -0.19178500 -0.25423400 -0.08432500 +C 1.94907208 9.92554088 21.72634638 T 2 0.00782000 -0.01238400 -0.02520100 0.00782000 -0.01238400 -0.02520100 +H 1.35560415 9.71750547 22.64004773 T 2 -0.01138400 -0.02984200 0.02185100 -0.01138400 -0.02984200 0.02185100 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.6951588 energy=-307.6951588 pbc="T T T" +Hf -1.11200088 5.16241100 17.77248317 T 1 -0.01539900 -0.01174800 -0.01779200 -0.01539900 -0.01174800 -0.01779200 +Hf -1.25387617 11.52331216 18.07603880 T 1 0.00513200 0.00162200 -0.00055200 0.00513200 0.00162200 -0.00055200 +Hf -1.59075318 8.31915933 17.95299762 T 1 -0.09876600 -0.02626400 0.02750200 -0.09876600 -0.02626400 0.02750200 +Hf 2.63802927 1.83215434 15.81435681 T 1 0.00602300 -0.00140900 0.00442900 0.00602300 -0.00140900 0.00442900 +Cu -0.03426128 2.94636214 15.86959085 T 1 -0.00028700 0.00210400 -0.00020000 -0.00028700 0.00210400 -0.00020000 +Cu 0.13980509 10.34343846 20.34944365 T 1 0.00041400 -0.02026900 0.00273600 0.00041400 -0.02026900 0.00273600 +Cu 5.23437056 6.40972498 20.38796176 T 1 -0.01592600 -0.01546100 -0.01764900 -0.01592600 -0.01546100 -0.01764900 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.06014581 0.19470855 15.84285796 T 1 0.00314700 0.02693800 -0.01569500 0.00314700 0.02693800 -0.01569500 +Sn 1.26494934 3.48358128 18.12640242 T 1 0.00189100 -0.01403600 -0.01678900 0.00189100 -0.01403600 -0.01678900 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.74475687 5.11739924 20.05799836 T 1 -0.03296700 -0.06189800 0.00634800 -0.03296700 -0.06189800 0.00634800 +Hf 2.62310380 11.43917497 20.40350964 T 1 0.01196300 -0.04554000 0.01524900 0.01196300 -0.04554000 0.01524900 +Hf 3.10583188 8.04345423 21.32629156 T 1 -0.01213700 -0.16600900 0.27921400 -0.01213700 -0.16600900 0.27921400 +Hf 6.53662308 1.81356228 18.09110265 T 1 -0.00573400 -0.00332200 -0.00797100 -0.00573400 -0.00332200 -0.00797100 +Cu 3.90075697 2.97404476 18.11975697 T 1 -0.00395300 -0.02072700 -0.00523900 -0.00395300 -0.02072700 -0.00523900 +Cu 3.98152387 10.35095983 22.68874782 T 1 -0.02990200 0.11606700 0.00134200 -0.02990200 0.11606700 0.00134200 +Cu 1.24001778 6.45189904 18.15574534 T 1 0.00738100 -0.02531800 -0.03327600 0.00738100 -0.02531800 -0.03327600 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.91933679 0.22278081 18.07687759 T 1 0.00205800 -0.00599900 -0.00292800 0.00205800 -0.00599900 -0.00292800 +Sn 5.19157952 3.51968349 20.40092202 T 1 -0.00801100 -0.01385400 -0.01496000 -0.00801100 -0.01385400 -0.01496000 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.56802188 6.60476665 22.97502380 T 2 -0.12525300 -0.03169700 -0.06254400 -0.12525300 -0.03169700 -0.06254400 +C 1.47979340 6.93979345 23.97036541 T 2 -0.09345000 -0.06149600 -0.02575200 -0.09345000 -0.06149600 -0.02575200 +H 3.34737428 5.94560084 23.39753234 T 2 -0.05222500 0.06077700 -0.09409900 -0.05222500 0.06077700 -0.09409900 +H 4.12025835 8.03948587 22.96678549 T 2 0.99630700 0.74565800 -0.10143700 0.99630700 0.74565800 -0.10143700 +H 1.93450750 7.43657692 24.84831956 T 2 -0.00562000 -0.06398200 -0.07885200 -0.00562000 -0.06398200 -0.07885200 +H 0.73788422 7.63337037 23.54483017 T 2 -0.11896300 -0.01622200 0.02949800 -0.11896300 -0.01622200 0.02949800 +H 0.95093899 6.03506177 24.32416473 T 2 -0.08151000 -0.02625300 0.05667800 -0.08151000 -0.02625300 0.05667800 +O 2.10449436 6.07318612 21.71349714 T 2 -0.17431000 -0.17513900 -0.06847800 -0.17431000 -0.17513900 -0.06847800 +C 1.95161862 9.92028728 21.73077855 T 2 0.03253800 -0.04086300 0.00651400 0.03253800 -0.04086300 0.00651400 +H 1.35683918 9.71146721 22.64449670 T 2 -0.00421900 -0.03209700 0.00745000 -0.00421900 -0.03209700 0.00745000 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.52955457 energy=-307.52955457 pbc="T T T" +Hf -1.13696788 5.18660072 17.79850935 T 1 -0.00254400 0.00132700 0.00600800 -0.00254400 0.00132700 0.00600800 +Hf -1.26480048 11.54614572 18.06331977 T 1 -0.00168900 0.00280000 -0.00218400 -0.00168900 0.00280000 -0.00218400 +Hf -1.59374855 8.34394478 17.91489102 T 1 -0.00225300 0.00553900 -0.00838900 -0.00225300 0.00553900 -0.00838900 +Hf 2.62966538 1.85343381 15.82529458 T 1 -0.00129100 0.00266300 0.00252100 -0.00129100 0.00266300 0.00252100 +Cu -0.00745299 3.00462932 15.92153756 T 1 0.00880100 0.00855700 0.01073200 0.00880100 0.00855700 0.01073200 +Cu 0.15245961 10.39798746 20.33446975 T 1 0.01501600 0.00827900 -0.00522600 0.01501600 0.00827900 -0.00522600 +Cu 5.21538613 6.41061117 20.38468944 T 1 -0.00041700 -0.00399200 -0.00030300 -0.00041700 -0.00399200 -0.00030300 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.06751962 0.22214065 15.86371013 T 1 -0.00187100 0.00240200 0.00550600 -0.00187100 0.00240200 0.00550600 +Sn 1.30820898 3.60953206 18.21215480 T 1 0.00673900 0.00811900 0.01350900 0.00673900 0.00811900 0.01350900 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.70156462 5.12762211 20.43883092 T 1 -0.00899600 0.01251500 0.08470100 -0.00899600 0.01251500 0.08470100 +Hf 2.63699264 11.55665912 20.39371230 T 1 -0.00188600 0.01058000 0.00643800 -0.00188600 0.01058000 0.00643800 +Hf 2.96317793 8.33581436 20.75199546 T 1 -0.01619200 0.06463200 -0.12246600 -0.01619200 0.06463200 -0.12246600 +Hf 6.54370840 1.85034171 18.10693448 T 1 0.00054700 0.00812900 0.00259500 0.00054700 0.00812900 0.00259500 +Cu 3.90497996 3.01659438 18.12787171 T 1 -0.00073000 0.00576200 0.00467000 -0.00073000 0.00576200 0.00467000 +Cu 3.93010493 10.30469061 22.63744494 T 1 -0.00952000 -0.01231000 -0.01488000 -0.00952000 -0.01231000 -0.01488000 +Cu 1.25381006 6.48212040 18.21979345 T 1 0.00486100 -0.00713000 0.00749200 0.00486100 -0.00713000 0.00749200 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.90337136 0.25765589 18.07087678 T 1 -0.00541200 0.00576500 0.00734500 -0.00541200 0.00576500 0.00734500 +Sn 5.20283051 3.53171757 20.40300460 T 1 0.00995500 -0.00381800 -0.00412500 0.00995500 -0.00381800 -0.00412500 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 2.28525352 5.73206318 22.65849108 T 2 -0.05578800 -0.17635800 -0.03385200 -0.05578800 -0.17635800 -0.03385200 +C 1.30862772 6.11582962 23.77962009 T 2 -0.03151700 -0.15424200 -0.03986600 -0.03151700 -0.15424200 -0.03986600 +H 3.32386855 5.79374973 23.06456779 T 2 -0.00849300 -0.03070000 -0.08005900 -0.00849300 -0.03070000 -0.08005900 +H 4.17892330 8.46330767 22.65814622 T 2 -0.00390700 0.09309200 -0.06900400 -0.00390700 0.09309200 -0.06900400 +H 1.77392048 6.86821162 24.45500563 T 2 -0.04257200 -0.13406500 -0.09991600 -0.04257200 -0.13406500 -0.09991600 +H 0.40984824 6.59904541 23.35850057 T 2 -0.06159400 -0.21523000 -0.02346400 -0.06159400 -0.21523000 -0.02346400 +H 0.99361109 5.26463173 24.39958469 T 2 0.00415400 -0.15027400 0.00854000 0.00415400 -0.15027400 0.00854000 +O 2.16214988 6.76672754 21.64510520 T 2 0.01900800 0.10663100 -0.00896600 0.01900800 0.10663100 -0.00896600 +C 1.89958417 10.03803012 21.67494622 T 2 0.00814900 0.01705700 -0.01994500 0.00814900 0.01705700 -0.01994500 +H 1.34210742 9.67160845 22.56028353 T 2 -0.00536800 -0.00450500 -0.00822200 -0.00536800 -0.00450500 -0.00822200 +58 +Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-307.87905011 energy=-307.87905011 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-307.88354346 pbc="T T T" +Hf -1.13145994 5.20525038 17.78465840 T 1 0.01189700 -0.02061100 -0.00989300 0.01189700 -0.02061100 -0.00989300 0.00000000 +Hf -1.29046839 11.54845200 18.06956426 T 1 0.00752700 0.00144300 -0.00216200 0.00752700 0.00144300 -0.00216200 0.00000000 +Hf -1.24797326 8.37934609 17.97990033 T 1 -0.00110000 -0.01189900 0.01933400 -0.00110000 -0.01189900 0.01933400 0.00000000 +Hf 2.62332991 1.85183673 15.80488775 T 1 -0.00531500 0.01769200 0.00232000 -0.00531500 0.01769200 0.00232000 0.00000000 +Cu -0.03980774 3.02181101 15.88405514 T 1 0.00067100 0.02183000 -0.00312500 0.00067100 0.02183000 -0.00312500 0.00000000 +Cu -0.01236070 10.33532496 20.24841052 T 1 0.00136500 0.00082300 0.02527900 0.00136500 0.00082300 0.02527900 0.00000000 +Cu 5.15416097 6.60687793 20.49647204 T 1 -0.00611400 -0.00007900 -0.00498700 -0.00611400 -0.00007900 -0.00498700 0.00000000 +Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.05030500 0.01756000 -0.04029600 0.00000000 +Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.19780000 0.31504900 -0.37723000 0.00000000 +Sn 0.03685871 0.25306950 15.84481405 T 1 0.00664700 -0.01226200 -0.01299500 0.00664700 -0.01226200 -0.01299500 0.00000000 +Sn 1.28007908 3.57911694 18.13381686 T 1 -0.00448700 -0.00287300 -0.00543000 -0.00448700 -0.00287300 -0.00543000 0.00000000 +Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.05752800 -0.10861700 -0.21005700 0.00000000 +Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.20204900 0.03011900 0.38561700 0.00000000 +Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.15481700 0.26122300 -0.21431800 0.00000000 +Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.22355500 0.16134900 -0.20800100 0.00000000 +Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.38381100 -0.35227800 0.57663400 0.00000000 +Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.17907100 -0.43610800 -0.30753600 0.00000000 +Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.10607900 0.00058300 0.18360700 0.00000000 +Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 -0.09541800 -0.00534000 0.15860500 0.00000000 +Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 -0.13655500 -0.21791400 0.23571500 0.00000000 +Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.17477000 -0.09816900 -0.36774500 0.00000000 +Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.02486700 0.22064500 0.07297300 0.00000000 +Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.05619500 0.22878900 0.00333100 0.00000000 +Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.13432100 -0.03518500 -0.23975900 0.00000000 +Hf 2.69098161 5.16143157 20.17544193 T 1 -0.00009500 -0.01667500 0.00091700 -0.00009500 -0.01667500 0.00091700 0.00000000 +Hf 2.60195509 11.55448646 20.38831687 T 1 -0.00661900 0.00698100 -0.00075200 -0.00661900 0.00698100 -0.00075200 0.00000000 +Hf 2.59172490 8.31151404 20.41117005 T 1 -0.01035700 -0.00178500 -0.01656200 -0.01035700 -0.00178500 -0.01656200 0.00000000 +Hf 6.53187399 1.83348729 18.09537782 T 1 -0.00217300 0.01830200 -0.00517900 -0.00217300 0.01830200 -0.00517900 0.00000000 +Cu 3.89300128 3.01732434 18.12967398 T 1 0.01148600 0.00989000 -0.00323000 0.01148600 0.00989000 -0.00323000 0.00000000 +Cu 4.05271621 10.33226254 22.60246501 T 1 0.00428000 -0.00812700 0.00764200 0.00428000 -0.00812700 0.00764200 0.00000000 +Cu 1.21855508 6.62078189 18.22211818 T 1 -0.00935900 0.00479600 0.00092900 -0.00935900 0.00479600 0.00092900 0.00000000 +Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.08353700 0.00203400 0.00471300 0.00000000 +Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.12475800 0.31458100 0.22886500 0.00000000 +Sn 3.89678951 0.25591109 18.06075279 T 1 -0.01214800 0.00421700 -0.00136900 -0.01214800 0.00421700 -0.00136900 0.00000000 +Sn 5.18235571 3.59498888 20.40082304 T 1 0.00197200 -0.00843000 0.00575100 0.00197200 -0.00843000 0.00575100 0.00000000 +Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.21103800 -0.12513600 -0.06155200 0.00000000 +Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.24150200 0.09912100 0.37005700 0.00000000 +Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.11235100 0.25608000 -0.24416200 0.00000000 +Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.06325300 0.17912600 -0.29695100 0.00000000 +Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 -0.30971200 -0.35015600 0.61038000 0.00000000 +Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.19085300 -0.42183600 -0.32707900 0.00000000 +Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.14318300 -0.07752600 0.23882800 0.00000000 +Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.11831200 0.04808100 0.20128400 0.00000000 +Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.13389300 -0.19630900 0.23141700 0.00000000 +Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.24857000 -0.10841600 -0.34553900 0.00000000 +Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.04267700 0.21011800 -0.03010000 0.00000000 +Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00474400 0.24013600 0.03857400 0.00000000 +Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.14696800 -0.05658500 -0.25652300 0.00000000 +C 1.57653775 5.50844275 22.09180313 T 2 0.00742900 0.01200500 -0.00148900 0.00742900 0.01200500 -0.00148900 0.00000000 +C 0.08046489 5.41018981 22.34402956 T 2 -0.00455800 -0.01769800 0.00240800 -0.00455800 -0.01769800 0.00240800 0.00000000 +H 2.16478210 5.36865363 23.01903787 T 2 0.00325100 -0.01456900 -0.00132900 0.00325100 -0.01456900 -0.00132900 0.00000000 +H 1.42324695 9.08448704 22.37527305 T 2 -0.01234500 0.02246100 0.01184600 -0.01234500 0.02246100 0.01184600 0.00000000 +H -0.27289886 6.17559208 23.06339393 T 2 0.00251500 -0.00076700 0.01155100 0.00251500 -0.00076700 0.01155100 0.00000000 +H -0.50647241 5.52325507 21.41704421 T 2 0.01155300 0.01803400 -0.02035300 0.01155300 0.01803400 -0.02035300 0.00000000 +H -0.15008905 4.41881255 22.76893111 T 2 0.01444500 -0.03350100 0.00791700 0.01444500 -0.03350100 0.00791700 0.00000000 +O 1.96049145 6.78364402 21.51652117 T 2 0.00895300 0.00639500 -0.00729600 0.00895300 0.00639500 -0.00729600 0.00000000 +C 1.77259632 9.94754247 21.77007392 T 2 -0.01276900 -0.00456600 0.01425200 -0.01276900 -0.00456600 0.01425200 0.00000000 +H 1.46502422 10.81541878 22.40124326 T 2 0.00929500 0.01395500 -0.02774400 0.00929500 0.01395500 -0.02774400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz new file mode 100644 index 000000000..c1f6cc131 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz @@ -0,0 +1,1030 @@ +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-319.61989889 energy=-319.61989889 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-319.61355252 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00411100 0.02754700 0.03978500 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03039600 0.01589900 -0.53475300 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01254800 0.01934300 -0.13632300 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01814400 0.01763100 0.07807700 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01865000 -0.00900600 0.11064400 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00147300 0.00948500 0.02592000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01753800 -0.03093400 0.06665100 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00321300 0.02198100 0.14627500 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00269200 0.01287300 0.02141100 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01669600 0.01483700 0.06960400 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.02196000 -0.01929200 0.15126100 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00655600 -0.01311900 0.06062700 0.00000000 +Ga 9.72916798 8.19803335 18.03311996 T 1 -0.00705800 -0.00081900 0.00686700 -0.00705800 -0.00081900 0.00686700 0.00000000 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00400600 0.00571800 -0.07290300 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.03541400 -0.04003500 -0.09083300 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00742900 0.01987900 -0.01853800 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.13198100 -0.09277600 -0.00400300 0.00000000 +Cu 5.68844012 1.28001791 17.85441707 T 1 0.00456200 -0.00239100 0.00343300 0.00456200 -0.00239100 0.00343300 0.00000000 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00877900 -0.04506400 -0.00171200 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.02353300 0.04391700 -0.07474000 0.00000000 +Cu 9.81299050 3.55858509 17.78828406 T 1 0.00589900 0.00816900 -0.00100900 0.00589900 0.00816900 -0.00100900 0.00000000 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01596700 0.01165000 0.00150900 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.00054800 0.01636300 -0.06755900 0.00000000 +Cu 8.34055043 1.33226025 17.81692862 T 1 0.00874700 -0.00697600 0.00472400 0.00874700 -0.00697600 0.00472400 0.00000000 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01775400 0.01953200 0.02928900 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00666100 0.00704500 -0.56674600 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01509500 0.00624400 -0.14516000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 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6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-319.53933046 energy=-319.53933046 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 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7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.05087150 8.25252112 17.79885322 T 1 0.01145300 -0.00264600 -0.03984700 0.01145300 -0.00264600 -0.03984700 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.65049470 5.93668753 17.94006177 T 1 0.02879200 -0.06123000 -0.10527600 0.02879200 -0.06123000 -0.10527600 +O 7.11046028 5.07620557 18.98654869 T 2 0.00378600 -0.00722200 -0.00284700 0.00378600 -0.00722200 -0.00284700 +H 5.54959649 6.72936730 21.44760832 T 2 -0.13269800 0.01062400 -0.82425000 -0.13269800 0.01062400 -0.82425000 +C 5.10375771 7.63182833 20.97605346 T 2 -0.17447400 0.16748300 -0.57710200 -0.17447400 0.16748300 -0.57710200 +H 4.07769332 7.77978483 21.33345613 T 2 -0.05401000 0.20089500 0.10862800 -0.05401000 0.20089500 0.10862800 +H 5.76567526 8.49412978 21.12686535 T 2 -0.13162900 0.16158900 0.00545900 -0.13162900 0.16158900 0.00545900 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.9515222 energy=-318.9515222 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.74073761 8.20264144 18.06904174 T 1 0.00957400 -0.00536800 -0.00146700 0.00957400 -0.00536800 -0.00146700 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.71282514 1.27314853 17.85487642 T 1 0.00402700 -0.00724500 -0.00075000 0.00402700 -0.00724500 -0.00075000 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.75432087 3.57168128 17.79732457 T 1 0.00180400 -0.00522400 0.00237900 0.00180400 -0.00522400 0.00237900 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.40230200 1.25664272 17.86414572 T 1 0.01530200 -0.02582000 0.00546300 0.01530200 -0.02582000 0.00546300 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.04985478 3.33666504 18.28246650 T 1 0.00224900 0.01176800 0.00715300 0.00224900 0.01176800 0.00715300 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.48095261 5.96272864 17.88711902 T 1 -0.00515600 -0.00623000 0.01367400 -0.00515600 -0.00623000 0.01367400 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.36052300 8.19317970 17.83882718 T 1 0.02736900 -0.00829200 0.00343600 0.02736900 -0.00829200 0.00343600 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.05089968 5.88801488 17.83143950 T 1 0.00797800 -0.00394300 0.00304500 0.00797800 -0.00394300 0.00304500 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.06955864 1.30659286 17.86159884 T 1 -0.00223400 -0.00775100 -0.00039500 -0.00223400 -0.00775100 -0.00039500 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.34451767 3.59617598 18.09632214 T 1 -0.00266200 -0.00671800 -0.00003300 -0.00266200 -0.00671800 -0.00003300 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64958117 5.89181988 17.83067135 T 1 0.00986400 -0.00171300 -0.00579600 0.00986400 -0.00171300 -0.00579600 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.04709255 8.25542996 17.81449797 T 1 0.00641900 0.00067400 -0.00855000 0.00641900 0.00067400 -0.00855000 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.63630946 5.96512982 17.98455470 T 1 -0.00140700 0.01011500 0.01795300 -0.00140700 0.01011500 0.01795300 +O 7.10592140 5.08536502 18.99570251 T 2 0.02966900 -0.02357900 -0.01697400 0.02966900 -0.02357900 -0.01697400 +H 5.60916443 6.72572190 21.82772824 T 2 0.00141500 -0.11715600 -0.46678400 0.00141500 -0.11715600 -0.46678400 +C 5.19043853 7.55579507 21.24364874 T 2 -0.01845500 0.01028200 -0.23839800 -0.01845500 0.01028200 -0.23839800 +H 4.10945938 7.68244983 21.28319693 T 2 -0.06613800 0.15444400 0.03395200 -0.06613800 0.15444400 0.03395200 +H 5.83147780 8.42661440 21.11457791 T 2 -0.06579000 0.14960500 0.01179800 -0.06579000 0.14960500 0.01179800 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.70242924 energy=-318.70242924 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.73222770 8.20670840 18.07065982 T 1 0.00675500 -0.00334400 -0.00056400 0.00675500 -0.00334400 -0.00056400 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70858470 1.27942864 17.85682772 T 1 0.00226500 -0.00439900 -0.00287100 0.00226500 -0.00439900 -0.00287100 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.74945961 3.57529694 17.79900602 T 1 0.00930200 -0.00118800 -0.00281500 0.00930200 -0.00118800 -0.00281500 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.39170841 1.27299594 17.86089526 T 1 0.00640700 -0.01030500 -0.00051100 0.00640700 -0.01030500 -0.00051100 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.04675518 3.34747435 18.28707006 T 1 0.00322900 -0.01317700 -0.01371900 0.00322900 -0.01317700 -0.01371900 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.47449329 5.96375318 17.88988864 T 1 0.00055400 -0.00380100 -0.00129700 0.00055400 -0.00380100 -0.00129700 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.34537206 8.19700585 17.83744059 T 1 0.00331300 -0.00175900 -0.00213700 0.00331300 -0.00175900 -0.00213700 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.04593427 5.89158270 17.83240888 T 1 0.00662900 -0.00338100 -0.00050900 0.00662900 -0.00338100 -0.00050900 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7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 14.96568890 8.19805093 18.10282510 T 1 -0.00172900 -0.00077100 0.03334000 -0.00172900 -0.00077100 0.03334000 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.02649199 1.30857305 17.85976415 T 1 0.00368100 -0.00327200 -0.00375400 0.00368100 -0.00327200 -0.00375400 +Cu 4.38169022 0.54380973 13.54379363 F 0 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0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.63247449 5.97004022 17.95460868 T 1 -0.00933600 0.00628900 0.04434200 -0.00933600 0.00628900 0.04434200 +O 7.08727718 5.09992289 18.99401472 T 2 0.01436000 -0.01097100 -0.00079300 0.01436000 -0.01097100 -0.00079300 +H 5.58542091 6.84759483 22.23796636 T 2 0.05286700 -0.15024900 -0.22075900 0.05286700 -0.15024900 -0.22075900 +C 5.22246902 7.52745465 21.46411725 T 2 -0.01084500 0.02907200 -0.07486300 -0.01084500 0.02907200 -0.07486300 +H 4.15841650 7.54820921 21.23632561 T 2 -0.03720200 0.11131700 0.02018200 -0.03720200 0.11131700 0.02018200 +H 5.89160933 8.29445106 21.07887981 T 2 -0.04892400 0.10177400 0.02044700 -0.04892400 0.10177400 0.02044700 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.57912286 energy=-318.57912286 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 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17.85810440 T 1 -0.00078300 -0.00143400 -0.00138800 -0.00078300 -0.00143400 -0.00138800 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.74798649 3.57671946 17.79886387 T 1 0.00356200 0.00475400 -0.00164300 0.00356200 0.00475400 -0.00164300 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.38641890 1.28076112 17.86051488 T 1 -0.00001400 -0.00325300 -0.00060100 -0.00001400 -0.00325300 -0.00060100 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 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0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.05195300 3.35983492 18.29370717 T 1 -0.00200000 -0.00664100 -0.00230000 -0.00200000 -0.00664100 -0.00230000 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.46944320 5.96383966 17.89112722 T 1 0.00220600 -0.00051800 -0.00075900 0.00220600 -0.00051800 -0.00075900 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.33799876 8.19856508 17.83845530 T 1 0.00055200 0.00241400 0.00041000 0.00055200 0.00241400 0.00041000 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.04360460 5.89337167 17.83268084 T 1 -0.00593900 -0.00636300 0.00039200 -0.00593900 -0.00636300 0.00039200 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.02645085 1.30953898 17.86127054 T 1 0.00075800 -0.00094900 -0.00095800 0.00075800 -0.00094900 -0.00095800 +Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.34871457 3.58165703 17.79909428 T 1 0.00355700 -0.00300000 0.00049900 0.00355700 -0.00300000 0.00049900 +Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.06587716 1.31197651 17.86395040 T 1 0.00399000 -0.00387200 -0.00042500 0.00399000 -0.00387200 -0.00042500 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.34113169 3.60257710 18.09656514 T 1 -0.00017300 0.00188700 0.00440100 -0.00017300 0.00188700 0.00440100 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64116590 5.89331196 17.83234903 T 1 0.00183300 -0.00309700 0.00020700 0.00183300 -0.00309700 0.00020700 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.04870572 8.26497830 17.80620447 T 1 0.00276100 -0.00405800 -0.00161900 0.00276100 -0.00405800 -0.00161900 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.62990295 5.96610344 17.92024393 T 1 0.00116700 0.00274900 0.01772100 0.00116700 0.00274900 0.01772100 +O 7.06812390 5.11528706 18.99674670 T 2 -0.00048700 0.01629900 0.00180500 -0.00048700 0.01629900 0.00180500 +H 5.50859915 7.07077936 22.54776380 T 2 0.04907000 -0.10455400 -0.02907600 0.04907000 -0.10455400 -0.02907600 +C 5.23611422 7.52097130 21.59359886 T 2 -0.00003300 -0.00930700 -0.00719600 -0.00003300 -0.00930700 -0.00719600 +H 4.23200521 7.37952294 21.19788128 T 2 -0.04305900 0.06742800 0.00419600 -0.04305900 0.06742800 0.00419600 +H 5.96908491 8.10931989 21.04530621 T 2 -0.00634600 0.08217400 -0.00612200 -0.00634600 0.08217400 -0.00612200 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.54268099 energy=-318.54268099 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.72793760 8.20737614 18.07614953 T 1 -0.00291700 0.00074800 -0.00013300 -0.00291700 0.00074800 -0.00013300 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70746372 1.28520129 17.85868927 T 1 0.00278000 0.00433900 0.00007800 0.00278000 0.00433900 0.00007800 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.74632441 3.57796785 17.79851760 T 1 0.00011600 0.00037400 -0.00063600 0.00011600 0.00037400 -0.00063600 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.38494514 1.28202259 17.85977712 T 1 -0.00370900 0.00713300 0.00033600 -0.00370900 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5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.33687178 8.19884286 17.83879130 T 1 -0.00282800 -0.00008700 0.00037400 -0.00282800 -0.00008700 0.00037400 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.04068638 5.89315344 17.83324621 T 1 -0.00517000 -0.00066400 0.00039000 -0.00517000 -0.00066400 0.00039000 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 14.95356563 8.20912737 18.04821173 T 1 0.00278600 0.00040500 -0.00348800 0.00278600 0.00040500 -0.00348800 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.02611593 1.30997847 17.86293556 T 1 0.00244300 -0.00028400 -0.00018800 0.00244300 -0.00028400 -0.00018800 +Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.34773816 3.58150412 17.79869147 T 1 0.00099900 -0.00162400 -0.00001300 0.00099900 -0.00162400 -0.00001300 +Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.06589389 1.31254698 17.86447348 T 1 0.00079300 -0.00017200 -0.00069300 0.00079300 -0.00017200 -0.00069300 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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7.36385898 22.71809167 T 2 0.00520400 0.00295400 0.00835700 0.00520400 0.00295400 0.00835700 +C 5.24732735 7.50083809 21.64639793 T 2 0.01363600 0.00692700 0.02232900 0.01363600 0.00692700 0.02232900 +H 14.89488375 7.20280925 21.18365905 T 2 -0.00976200 -0.00076100 -0.00173100 -0.00976200 -0.00076100 -0.00173100 +H 6.05250166 7.90686382 21.03561998 T 2 0.01095000 -0.00385500 -0.00298200 0.01095000 -0.00385500 -0.00298200 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.61787433 energy=-318.61787433 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.72971981 8.20808649 18.07544613 T 1 -0.00361000 -0.00389500 -0.00254400 -0.00361000 -0.00389500 -0.00254400 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70794168 1.28575469 17.85903197 T 1 0.00184000 0.00251100 -0.00012300 0.00184000 0.00251100 -0.00012300 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.74531231 3.57901354 17.79796965 T 1 0.00169700 0.00093900 -0.00104500 0.00169700 0.00093900 -0.00104500 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.38555066 1.28315489 17.85894549 T 1 -0.00294100 0.00633800 0.00045700 -0.00294100 0.00633800 0.00045700 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.04822323 3.36360044 18.30593347 T 1 0.00037300 -0.01304300 -0.00087100 0.00037300 -0.01304300 -0.00087100 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.46436445 5.96345869 17.89258816 T 1 0.00502200 0.00287200 -0.00407500 0.00502200 0.00287200 -0.00407500 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.34279818 8.19973978 17.83870803 T 1 -0.00150200 0.00080000 0.00022300 -0.00150200 0.00080000 0.00022300 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.04003882 5.89398520 17.83322463 T 1 -0.00391000 -0.00017000 0.00032300 -0.00391000 -0.00017000 0.00032300 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 14.95943565 8.21552882 18.12761024 T 1 0.00208400 0.00106300 0.02349400 0.00208400 0.00106300 0.02349400 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.02536782 1.31083313 17.86465913 T 1 -0.00072600 -0.00064100 0.00045800 -0.00072600 -0.00064100 0.00045800 +Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.34693609 3.58145976 17.79849679 T 1 0.00123900 0.00037900 -0.00008000 0.00123900 0.00037900 -0.00008000 +Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.06646682 1.31309254 17.86395545 T 1 0.00057900 0.00052900 -0.00005500 0.00057900 0.00052900 -0.00005500 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.34217940 3.60633608 18.09746372 T 1 -0.00063600 0.00045900 0.00176000 -0.00063600 0.00045900 0.00176000 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64211306 5.89879448 17.82620163 T 1 -0.00040300 0.00136700 -0.00154700 -0.00040300 0.00136700 -0.00154700 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.04864110 8.26855068 17.80126048 T 1 -0.00317800 -0.00121300 -0.00158200 -0.00317800 -0.00121300 -0.00158200 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.63053004 5.96348319 17.88582379 T 1 0.00631600 -0.00464300 -0.00446800 0.00631600 -0.00464300 -0.00446800 +O 7.04824688 5.12838301 18.99689992 T 2 -0.01315300 0.00884600 0.00490600 -0.01315300 0.00884600 0.00490600 +H 5.20347554 7.79636862 22.60228569 T 2 -0.06750100 0.16865100 -0.05578300 -0.06750100 0.16865100 -0.05578300 +C 5.23726426 7.50602352 21.55066487 T 2 0.00786000 0.00069800 -0.01942600 0.00786000 0.00069800 -0.01942600 +H 14.98510816 6.96466743 21.11707239 T 2 0.04694900 -0.08398500 -0.01210800 0.04694900 -0.08398500 -0.01210800 +H 6.15459436 7.65057447 20.98283651 T 2 0.03496000 -0.10703100 -0.01385600 0.03496000 -0.10703100 -0.01385600 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-319.11059584 energy=-319.11059584 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.73960414 8.20731269 18.06830143 T 1 0.01330900 -0.00329800 -0.00963100 0.01330900 -0.00329800 -0.00963100 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.71533708 1.28204954 17.85724232 T 1 0.01053800 -0.00385100 -0.00105300 0.01053800 -0.00385100 -0.00105300 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.74820457 3.57664869 17.79720741 T 1 0.00485900 -0.00170800 -0.00041700 0.00485900 -0.00170800 -0.00041700 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.39994380 1.26347595 17.86406617 T 1 0.01772800 -0.02514800 0.00956200 0.01772800 -0.02514800 0.00956200 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.04908092 3.36133445 18.30422514 T 1 0.00780900 -0.00807500 -0.00311300 0.00780900 -0.00807500 -0.00311300 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.46802773 5.96350029 17.89116157 T 1 0.00682500 -0.00056200 -0.00144500 0.00682500 -0.00056200 -0.00144500 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.37849197 8.19897099 17.84705179 T 1 0.04795600 -0.00072400 0.01518600 0.04795600 -0.00072400 0.01518600 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.04537424 5.89502248 17.83273733 T 1 0.00414600 0.00099300 0.00037600 0.00414600 0.00099300 0.00037600 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 14.99899563 8.22432924 18.60775104 T 1 0.05269800 0.01741700 0.66911400 0.05269800 0.01741700 0.66911400 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.01912987 1.30044692 17.86161602 T 1 -0.01054800 -0.01455000 0.00005900 -0.01054800 -0.01455000 0.00005900 +Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.34715206 3.58155554 17.79777384 T 1 0.00154400 0.00151300 -0.00085500 0.00154400 0.00151300 -0.00085500 +Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.06593683 1.31112240 17.86252420 T 1 -0.00243000 -0.00432100 -0.00092300 -0.00243000 -0.00432100 -0.00092300 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.34604374 3.60962127 18.09651566 T 1 0.00102000 0.00246300 0.00197300 0.00102000 0.00246300 0.00197300 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.65608542 5.91789854 17.82489449 T 1 0.01987700 0.02855800 0.00090400 0.01987700 0.02855800 0.00090400 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.04038014 8.26525523 17.79520992 T 1 -0.01318600 -0.00524000 -0.00782800 -0.01318600 -0.00524000 -0.00782800 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.63189993 5.96436300 17.87416872 T 1 0.00398400 -0.00003300 -0.01475600 0.00398400 -0.00003300 -0.01475600 +O 7.05316875 5.12758610 18.99177498 T 2 0.01343500 -0.00350900 -0.00974100 0.01343500 -0.00350900 -0.00974100 +H 15.60321766 8.10700495 22.18616193 T 2 -0.24409600 0.42505500 -0.54690300 -0.24409600 0.42505500 -0.54690300 +C 15.72576524 7.60471275 21.20892589 T 2 -0.13061000 0.11927400 -0.48622200 -0.13061000 0.11927400 -0.48622200 +H 15.06523110 6.74601925 21.08854958 T 2 0.12016300 -0.28074800 -0.01844200 0.12016300 -0.28074800 -0.01844200 +H 6.18442520 7.48039862 20.92308539 T 2 0.03507000 -0.23633600 -0.07252600 0.03507000 -0.23633600 -0.07252600 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-320.1713444 energy=-320.1713444 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.75948028 8.19614921 18.06282309 T 1 0.00769500 0.00031400 -0.00680300 0.00769500 0.00031400 -0.00680300 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.73336497 1.26809374 17.85413455 T 1 0.00081700 -0.00051400 0.00029400 0.00081700 -0.00051400 0.00029400 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.76142435 3.56363383 17.79963436 T 1 -0.00305300 -0.00192400 -0.00035400 -0.00305300 -0.00192400 -0.00035400 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.42790282 1.22646158 17.87845283 T 1 0.00629500 -0.01305300 0.00875000 0.00629500 -0.01305300 0.00875000 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.07479172 3.33850144 18.30242214 T 1 0.00568500 -0.00665800 0.00161900 0.00568500 -0.00665800 0.00161900 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.48224961 5.95691249 17.89321452 T 1 -0.00222200 -0.00026500 -0.00096700 -0.00222200 -0.00026500 -0.00096700 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 12.41330803 8.18683440 17.85828482 T 1 0.01137000 -0.00147000 0.00642100 0.01137000 -0.00147000 0.00642100 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 11.05978062 5.88663390 17.83467868 T 1 -0.00223800 0.00142800 -0.00024700 -0.00223800 0.00142800 -0.00024700 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 14.93826390 8.24243141 18.78387879 T 1 -0.00683900 0.02289700 0.04200200 -0.00683900 0.02289700 0.04200200 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 12.35473371 3.59288317 18.09284570 T 1 0.00332100 -0.00328000 -0.00164600 0.00332100 -0.00328000 -0.00164600 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 13.66743166 5.90841855 17.80828315 T 1 0.00258800 0.00524600 -0.00199700 0.00258800 0.00524600 -0.00199700 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 7.04979320 8.25687841 17.77349516 T 1 -0.00244400 0.00075000 -0.00558100 -0.00244400 0.00075000 -0.00558100 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Cu 5.65111428 5.93016594 17.82857238 T 1 -0.00096900 -0.00405300 -0.01383300 -0.00096900 -0.00405300 -0.01383300 +O 7.05876730 5.11343887 18.97898763 T 2 0.00159500 -0.01242700 -0.00259000 0.00159500 -0.01242700 -0.00259000 +H 15.27731976 8.46154529 21.44995818 T 2 -0.06677200 0.09589900 -0.14591900 -0.06677200 0.09589900 -0.14591900 +C 15.53999703 7.69194181 20.70485355 T 2 -0.02839900 0.00837800 -0.10393400 -0.02839900 0.00837800 -0.10393400 +H 15.03725491 6.74533050 20.95854568 T 2 -0.00117000 0.01028400 -0.02519400 -0.00117000 0.01028400 -0.02519400 +H 6.04287043 7.53315215 20.71170995 T 2 -0.04337200 0.00267000 -0.04038200 -0.04337200 0.00267000 -0.04038200 +101 +Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-320.24268744 energy=-320.24268744 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-320.23853582 pbc="T T T" +Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00169000 0.02876700 0.02069800 0.00000000 +Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01219600 0.00988200 -0.53792400 0.00000000 +Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01007600 0.01379600 -0.14725600 0.00000000 +Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03027500 0.01301100 0.07915500 0.00000000 +Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01798500 -0.01421400 0.13578600 0.00000000 +Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00479900 0.00464600 0.01938700 0.00000000 +Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01004600 -0.03110300 0.07542500 0.00000000 +Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00133100 0.01595500 0.13850900 0.00000000 +Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00302400 0.00766700 0.02312400 0.00000000 +Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03283500 -0.00117000 0.07617100 0.00000000 +Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01643300 -0.01513900 0.14518900 0.00000000 +Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00540500 -0.00907900 0.04279400 0.00000000 +Ga 9.70735504 8.21055629 18.06543144 T 1 0.00666100 0.00520100 0.01476800 0.00666100 0.00520100 0.01476800 0.00000000 +Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00813400 0.00634800 -0.06907000 0.00000000 +Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00800600 0.00506000 -0.04385000 0.00000000 +Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.02224700 0.02210900 -0.03024400 0.00000000 +Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.12768000 -0.02057600 0.09224000 0.00000000 +Cu 5.68759902 1.28337405 17.85814346 T 1 0.01480200 0.00741600 0.00353600 0.01480200 0.00741600 0.00353600 0.00000000 +Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00186500 -0.02997100 0.02916900 0.00000000 +Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.04417200 0.12005500 -0.09714500 0.00000000 +Cu 9.72778389 3.58113232 17.80248017 T 1 0.00474400 -0.00054300 -0.00863300 0.00474400 -0.00054300 -0.00863300 0.00000000 +Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01480300 0.02886800 -0.00927200 0.00000000 +Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.09370300 0.06008800 -0.10764000 0.00000000 +Cu 8.36871181 1.28887318 17.81284837 T 1 -0.00055900 0.00423900 -0.02422600 -0.00055900 0.00423900 -0.02422600 0.00000000 +Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01633800 0.01125500 0.01745200 0.00000000 +Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00129800 0.02292800 -0.56665500 0.00000000 +Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01556100 0.00777400 -0.13711200 0.00000000 +Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02503800 0.01029300 0.07758300 0.00000000 +Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.02177500 -0.01229800 0.11673200 0.00000000 +Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00706700 -0.01328200 0.02907300 0.00000000 +Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00368900 -0.03354100 0.07646300 0.00000000 +Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00162900 0.02539100 0.13873900 0.00000000 +Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00563200 -0.00509700 0.02475100 0.00000000 +Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01888300 0.00324600 0.08485700 0.00000000 +Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01514000 -0.01684200 0.14100000 0.00000000 +Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.02048800 -0.01489600 0.00768500 0.00000000 +Ga 7.02054136 3.36261744 18.30271309 T 1 0.01384600 -0.00408800 0.02669000 0.01384600 -0.00408800 0.02669000 0.00000000 +Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00058200 0.01845800 -0.07246100 0.00000000 +Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.04533000 0.00504600 -0.04422600 0.00000000 +Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.04342600 0.00245200 0.03776100 0.00000000 +Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.10427100 -0.04188500 -0.08210300 0.00000000 +Cu 8.45145759 5.96815231 17.89968897 T 1 -0.00995400 -0.02521500 -0.01415500 -0.00995400 -0.02521500 -0.01415500 0.00000000 +Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01009400 -0.04675800 -0.01008200 0.00000000 +Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.10089900 0.03670000 0.11292600 0.00000000 +Cu 12.32314310 8.20159454 17.79913440 T 1 0.00843000 -0.00391600 -0.02100700 0.00843000 -0.00391600 -0.02100700 0.00000000 +Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.04383000 0.01221800 0.10733400 0.00000000 +Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.11770400 -0.03427500 0.10134800 0.00000000 +Cu 11.02352939 5.89497847 17.83146154 T 1 0.00719600 -0.00152900 0.00545700 0.00719600 -0.00152900 0.00545700 0.00000000 +Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00995700 0.01702800 0.02695800 0.00000000 +Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00187000 0.03324200 -0.56227900 0.00000000 +Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00435000 0.00889400 -0.17262900 0.00000000 +Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03091500 0.00221700 0.08191800 0.00000000 +Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01406100 -0.01790700 0.13806700 0.00000000 +Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00337000 -0.01820900 0.03825300 0.00000000 +Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00822300 -0.03846900 0.07018200 0.00000000 +Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00210100 0.01355100 0.15507100 0.00000000 +Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00322800 -0.01756600 0.03603300 0.00000000 +Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03032700 0.01599900 0.07870100 0.00000000 +Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01883600 -0.01831600 0.12780700 0.00000000 +Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01454900 -0.00602300 0.02285900 0.00000000 +Ga 14.93051024 8.22369608 18.44850987 T 1 0.00428300 0.01975700 -0.01767700 0.00428300 0.01975700 -0.01767700 0.00000000 +Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01363800 0.00028500 -0.04541200 0.00000000 +Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.01157800 -0.05412000 0.05631400 0.00000000 +Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01506800 0.01682800 -0.00293300 0.00000000 +Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.12815500 0.01066500 -0.13468500 0.00000000 +Cu 11.01117359 1.31827979 17.82568996 T 1 -0.00250500 -0.01245100 -0.02340200 -0.00250500 -0.01245100 -0.02340200 0.00000000 +Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00220600 -0.01644600 -0.03425300 0.00000000 +Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.04083900 0.10403000 -0.09391700 0.00000000 +Cu 4.33288261 3.57811384 17.80199511 T 1 -0.00459900 0.00198500 -0.01010000 -0.00459900 0.00198500 -0.01010000 0.00000000 +Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.02187100 0.00546500 -0.01327300 0.00000000 +Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.15757100 -0.05768200 0.05736200 0.00000000 +Cu 3.04753917 1.31677881 17.86231389 T 1 0.00217300 -0.00680200 0.01161300 0.00217300 -0.00680200 0.01161300 0.00000000 +Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00087400 0.00776800 0.03169400 0.00000000 +Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01398400 0.01290600 -0.55254800 0.00000000 +Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00212100 0.00235300 -0.13262600 0.00000000 +Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02527500 0.01005800 0.08334200 0.00000000 +Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01075600 -0.01872800 0.15514900 0.00000000 +Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01775700 -0.00237800 0.02881800 0.00000000 +Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00185500 -0.04510700 0.07936700 0.00000000 +Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00121500 0.02364700 0.13320900 0.00000000 +Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00852200 0.00847600 0.03690800 0.00000000 +Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03182400 0.01496900 0.08446100 0.00000000 +Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01829900 -0.01169400 0.13400700 0.00000000 +Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00270100 0.00196200 0.04243200 0.00000000 +Ga 12.32277014 3.60920769 18.09315043 T 1 0.01087100 0.00515300 0.01835900 0.01087100 0.00515300 0.01835900 0.00000000 +Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01292700 0.02014400 -0.09525600 0.00000000 +Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.01682200 -0.07050000 0.02038100 0.00000000 +Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01879600 0.01152100 0.02101700 0.00000000 +Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.11137000 -0.06507200 0.04643200 0.00000000 +Cu 13.62848013 5.89470008 17.79676918 T 1 0.01414900 0.01672700 -0.02357500 0.01414900 0.01672700 -0.02357500 0.00000000 +Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00623900 -0.03883700 0.02532700 0.00000000 +Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.11506100 0.10458000 0.24879700 0.00000000 +Cu 7.03017143 8.26838053 17.78117423 T 1 -0.00995100 -0.00999300 -0.01165900 -0.00995100 -0.00999300 -0.01165900 0.00000000 +Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01731700 -0.00213200 -0.03186500 0.00000000 +Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.09777500 -0.08241300 -0.14161500 0.00000000 +Cu 5.62075703 5.95682164 17.86196214 T 1 -0.00174900 -0.00245500 -0.02390300 -0.00174900 -0.00245500 -0.02390300 0.00000000 +O 7.02825883 5.12847795 18.99508992 T 2 -0.00000700 0.02562100 0.01280000 -0.00000700 0.02562100 0.01280000 0.00000000 +H 9.50495693 0.10196215 20.84345132 T 2 0.02276600 -0.00807600 0.00765600 0.02276600 -0.00807600 0.00765600 0.00000000 +C 14.90106749 8.22574529 20.51338640 T 2 0.01487800 -0.00457400 0.03625100 0.01487800 -0.00457400 0.03625100 0.00000000 +H 14.03406464 7.63544619 20.84635890 T 2 0.01623500 -0.00836500 0.00414200 0.01623500 -0.00836500 0.00414200 0.00000000 +H 5.24742938 7.78889382 20.89685420 T 2 0.02391300 -0.01497200 -0.00682800 0.02391300 -0.01497200 -0.00682800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz new file mode 100644 index 000000000..28773b04c --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz @@ -0,0 +1,790 @@ +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-373.85055706 energy=-373.85055706 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-373.83267155 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00596400 -0.15588200 1.20869000 0.00000000 +Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00698700 -0.28216800 -0.45458800 0.00000000 +In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00031000 0.09172300 -0.76398200 0.00000000 +In 6.91937109 4.79296348 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5.37110311 0.42444737 11.92301843 T 1 0.00272600 -0.00617700 -0.00869500 0.00272600 -0.00617700 -0.00869500 +H 4.25651490 5.18279461 16.26472231 T 2 -0.19484800 -0.00052500 0.22253500 -0.19484800 -0.00052500 0.22253500 +H 3.98018735 6.37022147 17.25717315 T 2 0.00724500 0.05055900 0.03947600 0.00724500 0.05055900 0.03947600 +O 3.52880270 5.68784806 16.72125119 T 2 -0.12394900 -0.01352500 0.19915100 -0.12394900 -0.01352500 0.19915100 +C 6.86831722 7.82621577 15.68768345 T 2 0.01782300 0.01070500 -0.00265400 0.01782300 0.01070500 -0.00265400 +H 6.86182059 7.67976064 16.78417697 T 2 0.01423300 0.00295500 0.00188400 0.01423300 0.00295500 0.00188400 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.14383162 energy=-373.14383162 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 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0.02484000 -0.02450600 +Ti 3.80339518 1.70244305 13.50366215 T 1 -0.01992600 -0.01549100 -0.01315100 -0.01992600 -0.01549100 -0.01315100 +In 3.83083905 10.85421577 16.70066979 T 1 -0.00227500 0.00768300 0.00508900 -0.00227500 0.00768300 0.00508900 +In 3.76021827 4.84062998 13.45787334 T 1 0.04116200 -0.01173000 -0.01103900 0.04116200 -0.01173000 -0.01103900 +Ni 5.40152927 9.09878543 15.13376943 T 1 -0.00257700 0.06001300 0.01668100 -0.00257700 0.06001300 0.01668100 +Ni 5.24414501 3.18820475 14.79163030 T 1 0.05217600 -0.28343900 -0.08177000 0.05217600 -0.28343900 -0.08177000 +Ni 5.42108224 6.54479403 14.93427300 T 1 0.25945100 0.34578800 -0.49601100 0.25945100 0.34578800 -0.49601100 +Ni 5.36733666 0.43647676 11.93824928 T 1 0.00500000 -0.01377100 0.00001100 0.00500000 -0.01377100 0.00001100 +H 4.52042552 5.17647371 15.96886693 T 2 -0.97783900 0.61450600 1.09333300 -0.97783900 0.61450600 1.09333300 +H 3.96436001 6.29188052 17.21049713 T 2 0.34180500 -0.27309000 -0.13233800 0.34180500 -0.27309000 -0.13233800 +O 3.69969491 5.72030025 16.45500666 T 2 0.28362500 -0.53178000 0.02778300 0.28362500 -0.53178000 0.02778300 +C 6.84811156 7.81070450 15.69268870 T 2 0.01847500 0.00794300 0.01797600 0.01847500 0.00794300 0.01797600 +H 6.84517303 7.67618330 16.79037945 T 2 0.01512500 0.00860100 0.01896500 0.01512500 0.00860100 0.01896500 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-372.66179594 energy=-372.66179594 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 4.79296348 7.27695607 F 0 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0.00366700 0.00185700 0.00048500 0.00366700 0.00185700 +Ni 5.40243430 9.08741951 15.13015491 T 1 0.00273100 -0.00480700 -0.00169700 0.00273100 -0.00480700 -0.00169700 +Ni 5.23344187 3.24015653 14.80583988 T 1 -0.00203600 -0.00082700 -0.00187400 -0.00203600 -0.00082700 -0.00187400 +Ni 5.37205504 6.48141661 15.02810503 T 1 -0.00150400 0.00094200 0.00149200 -0.00150400 0.00094200 0.00149200 +Ni 5.36707071 0.43863253 11.93938155 T 1 0.00277000 -0.00579500 0.00522700 0.00277000 -0.00579500 0.00522700 +H 4.70550483 5.06126424 15.76619370 T 2 -0.00381800 -0.00422500 0.00078800 -0.00381800 -0.00422500 0.00078800 +H 3.89967088 6.34486688 17.23507789 T 2 0.00892100 0.00214500 0.00802000 0.00892100 0.00214500 0.00802000 +O 3.64629790 5.81984038 16.44613248 T 2 -0.00261900 -0.00160100 -0.00944400 -0.00261900 -0.00160100 -0.00944400 +C 6.84500630 7.80832863 15.68788433 T 2 0.00106800 0.00156900 -0.00043100 0.00106800 0.00156900 -0.00043100 +H 6.84200689 7.67392385 16.78597479 T 2 0.00211100 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.88621809 7.87005077 13.48563790 T 1 -0.02842100 -0.01156300 0.01781800 -0.02842100 -0.01156300 0.01781800 +Ti 6.91486302 1.75549512 13.52503903 T 1 -0.00109800 -0.00283700 -0.00081500 -0.00109800 -0.00283700 -0.00081500 +In 6.92573703 11.06392626 16.74368906 T 1 -0.00185500 -0.00185600 -0.00199200 -0.00185500 -0.00185600 -0.00199200 +In 6.94518058 4.80747500 13.59521902 T 1 0.00663400 0.02030200 -0.02284400 0.00663400 0.02030200 -0.02284400 +Ni 8.25521842 9.15974060 15.15846328 T 1 -0.00694600 0.00464200 0.00349300 -0.00694600 0.00464200 0.00349300 +Ni 8.62241057 3.02916465 14.78558510 T 1 -0.00564300 0.00899100 -0.00339100 -0.00564300 0.00899100 -0.00339100 +Ni 8.32886843 6.65352307 14.93478347 T 1 -0.01270800 0.00484100 -0.00279800 -0.01270800 0.00484100 -0.00279800 +Ni 8.46591162 0.41607264 11.93247610 T 1 -0.00224900 -0.00462100 0.00019500 -0.00224900 -0.00462100 0.00019500 +Ti 0.65722318 7.88143584 7.27695607 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0.00138800 0.00145000 -0.00277100 +In 0.67637669 4.95186214 13.70984349 T 1 0.00301100 0.01069200 0.00820700 0.00301100 0.01069200 0.00820700 +Ni 2.30802204 9.32468756 14.98159006 T 1 -0.00299800 0.01218100 -0.01683100 -0.00299800 0.01218100 -0.01683100 +Ni 2.20282397 3.03739855 14.77403542 T 1 -0.00464800 0.00357900 0.00175200 -0.00464800 0.00357900 0.00175200 +Ni 2.45823712 6.64899604 15.02137551 T 1 0.05702000 -0.03206400 0.05233000 0.05702000 -0.03206400 0.05233000 +Ni 2.24361650 0.35337225 11.98598838 T 1 0.00434600 0.00172600 -0.00146100 0.00434600 0.00172600 -0.00146100 +Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.78453643 7.91561425 13.53341942 T 1 -0.00328500 -0.00673500 0.01598200 -0.00328500 -0.00673500 0.01598200 +Ti 3.80555217 1.70649247 13.50750069 T 1 0.00354900 0.00176100 0.00013100 0.00354900 0.00176100 0.00013100 +In 3.82989983 10.85261504 16.69828022 T 1 -0.00260600 -0.00333800 -0.00454000 -0.00260600 -0.00333800 -0.00454000 +In 3.74680527 4.84528308 13.45709536 T 1 -0.02744000 0.01215800 -0.00754000 -0.02744000 0.01215800 -0.00754000 +Ni 5.40202605 9.08013320 15.13179439 T 1 0.00595400 -0.03329300 0.00858700 0.00595400 -0.03329300 0.00858700 +Ni 5.23371964 3.27647677 14.80745584 T 1 -0.00888000 0.12844400 0.00364100 -0.00888000 0.12844400 0.00364100 +Ni 5.34348050 6.44577733 15.08744002 T 1 -0.11290200 -0.13469500 0.21994900 -0.11290200 -0.13469500 0.21994900 +Ni 5.36641989 0.44003798 11.94011226 T 1 -0.00092800 0.00162300 0.00681700 -0.00092800 0.00162300 0.00681700 +H 4.86271293 4.91873977 15.63556611 T 2 0.57339000 -0.52130500 -0.47589400 0.57339000 -0.52130500 -0.47589400 +H 3.84142903 6.41144010 17.25630380 T 2 -0.20816400 0.25048000 0.09059800 -0.20816400 0.25048000 0.09059800 +O 3.60245746 5.91294808 16.45252662 T 2 -0.15475300 0.33442800 0.01359600 -0.15475300 0.33442800 0.01359600 +C 6.84263552 7.80576361 15.68711679 T 2 -0.01603200 -0.00897800 -0.00060700 -0.01603200 -0.00897800 -0.00060700 +H 6.84119748 7.67189079 16.78542192 T 2 -0.00140300 -0.00552500 -0.00352700 -0.00140300 -0.00552500 -0.00352700 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.1755074 energy=-373.1755074 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.87653877 7.86658388 13.49212348 T 1 -0.03210900 -0.00435500 0.01831700 -0.03210900 -0.00435500 0.01831700 +Ti 6.91672273 1.75012736 13.51975968 T 1 0.00348700 -0.01015000 -0.01214800 0.00348700 -0.01015000 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0.01161500 +C 6.83445409 7.79605337 15.70105125 T 2 -0.00038400 -0.00751800 0.01060800 -0.00038400 -0.00751800 0.01060800 +H 6.84332011 7.66397751 16.79973904 T 2 0.01160100 0.00002100 0.01164000 0.01160100 0.00002100 0.01164000 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.45066751 energy=-373.45066751 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 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0.00435500 -0.00579500 0.00207800 0.00435500 -0.00579500 0.00207800 +Ni 5.31763138 3.22959033 14.75526134 T 1 0.02202800 -0.00475500 0.00489700 0.02202800 -0.00475500 0.00489700 +Ni 5.33719748 6.40393336 15.24449863 T 1 0.01316200 -0.00336200 0.01352700 0.01316200 -0.00336200 0.01352700 +Ni 5.35698335 0.43896241 11.92365211 T 1 -0.00323500 -0.00900300 0.00121800 -0.00323500 -0.00900300 0.00121800 +H 5.35256819 4.74897908 15.54620969 T 2 0.09165700 -0.00845400 0.00280800 0.09165700 -0.00845400 0.00280800 +H 3.62588117 7.01213488 17.11095063 T 2 -0.01787900 0.15753400 -0.07089600 -0.01787900 0.15753400 -0.07089600 +O 3.64321927 6.27648794 16.47023491 T 2 0.00342400 0.07057900 -0.02020600 0.00342400 0.07057900 -0.02020600 +C 6.84403213 7.79140545 15.71225719 T 2 0.00709800 0.01158400 0.00593200 0.00709800 0.01158400 0.00593200 +H 6.86370054 7.66038198 16.81123911 T 2 0.00841600 0.00334200 0.00700600 0.00841600 0.00334200 0.00700600 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 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0.00380200 -0.00055300 0.00238000 +Ni 2.29444716 9.30931888 14.94849203 T 1 0.00051300 -0.00098300 0.00353900 0.00051300 -0.00098300 0.00353900 +Ni 2.17885144 3.03042980 14.76228341 T 1 0.00226000 -0.00404800 -0.00809600 0.00226000 -0.00404800 -0.00809600 +Ni 2.43648502 6.59161092 14.94412259 T 1 -0.00453300 -0.00425900 -0.01138500 -0.00453300 -0.00425900 -0.01138500 +Ni 2.22641255 0.36233650 11.97840403 T 1 0.00835800 0.00261100 -0.00327000 0.00835800 0.00261100 -0.00327000 +Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Ti 3.79679625 7.90974856 13.53400866 T 1 0.01106300 -0.00252300 0.00480800 0.01106300 -0.00252300 0.00480800 +Ti 3.79404281 1.68655943 13.49732973 T 1 0.00230400 0.00929700 0.00479300 0.00230400 0.00929700 0.00479300 +In 3.81426597 10.85392150 16.68554338 T 1 0.00369100 0.00025500 0.00109000 0.00369100 0.00025500 0.00109000 +In 3.76203369 4.82316074 13.47250327 T 1 0.00780000 -0.01042400 0.00224700 0.00780000 -0.01042400 0.00224700 +Ni 5.41163561 9.06160052 15.16100813 T 1 0.01255400 0.01149500 -0.00487700 0.01255400 0.01149500 -0.00487700 +Ni 5.32225239 3.24047238 14.76732907 T 1 0.01047400 -0.00158800 0.00087600 0.01047400 -0.00158800 0.00087600 +Ni 5.33910019 6.42656460 15.25215663 T 1 0.02301300 -0.00951500 -0.00635900 0.02301300 -0.00951500 -0.00635900 +Ni 5.35247175 0.43904641 11.92468891 T 1 -0.00046800 0.00079500 0.00809900 -0.00046800 0.00079500 0.00809900 +H 5.37828882 4.76725655 15.56723271 T 2 0.03264300 -0.00010900 0.01556600 0.03264300 -0.00010900 0.01556600 +H 3.61344862 7.30233976 16.93432478 T 2 0.00506800 0.03771700 -0.04709300 0.00506800 0.03771700 -0.04709300 +O 3.62521613 6.45050047 16.45249405 T 2 0.03073000 0.06607200 -0.00455700 0.03073000 0.06607200 -0.00455700 +C 6.85370646 7.80123733 15.71378884 T 2 0.01139900 0.01279500 -0.00347000 0.01139900 0.01279500 -0.00347000 +H 6.87461871 7.67052884 16.81307404 T 2 0.00375000 0.00212300 0.00127100 0.00375000 0.00212300 0.00127100 +77 +Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-373.57704663 energy=-373.57704663 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-373.55469619 pbc="T T T" +Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00628000 -0.15190400 1.22442600 0.00000000 +Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.01168600 -0.27470700 -0.45546200 0.00000000 +In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00413400 0.09976800 -0.75578300 0.00000000 +In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.01113900 0.07554600 -0.34608400 0.00000000 +Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00166300 -0.37245200 -0.15029700 0.00000000 +Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.01610400 -0.25217900 -0.00807900 0.00000000 +Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00969600 0.47748100 -0.35676100 0.00000000 +Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00822700 0.07124500 0.96978600 0.00000000 +Ti 6.91937109 7.88143584 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1.65731214 13.47339826 T 1 -0.00497700 0.00130700 0.01400500 -0.00497700 0.00130700 0.01400500 0.00000000 +In 0.25966905 10.93167139 16.70107324 T 1 -0.00091700 -0.00764200 -0.00260500 -0.00091700 -0.00764200 -0.00260500 0.00000000 +In 0.64666582 4.80583036 13.61781426 T 1 -0.00122500 0.00350900 0.00457800 -0.00122500 0.00350900 0.00457800 0.00000000 +Ni 1.06195901 8.35416729 15.99253568 T 1 0.00180100 -0.00633500 0.00194200 0.00180100 -0.00633500 0.00194200 0.00000000 +Ni 2.31114542 2.94735105 14.74258917 T 1 -0.00528400 -0.00148200 0.01777900 -0.00528400 -0.00148200 0.01777900 0.00000000 +Ni 2.26517157 6.49815186 14.89469770 T 1 0.02500500 0.00897500 -0.00519300 0.02500500 0.00897500 -0.00519300 0.00000000 +Ni 2.19442146 0.35639604 11.93964343 T 1 0.00982900 0.00158000 -0.00123900 0.00982900 0.00158000 -0.00123900 0.00000000 +Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00953900 -0.13434500 1.22571500 0.00000000 +Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.01176100 -0.31667200 -0.44632600 0.00000000 +In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.01273600 0.11673500 -0.77586100 0.00000000 +In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00520600 0.08909900 -0.33839700 0.00000000 +Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01650100 -0.37797200 -0.15580900 0.00000000 +Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00747900 -0.25954300 0.00486000 0.00000000 +Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00053700 0.48913700 -0.34816000 0.00000000 +Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00595900 0.06981700 0.96994600 0.00000000 +Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00396900 0.12029800 -0.07646700 0.00000000 +Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.19587400 0.10799700 -0.20110100 0.00000000 +In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.14287200 0.01215800 0.04232400 0.00000000 +In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00122600 -0.01354100 0.14669600 0.00000000 +Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.13063000 -0.08248900 -0.16107500 0.00000000 +Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.02656700 -0.24673300 0.01953200 0.00000000 +Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.18187400 0.13415300 0.03691200 0.00000000 +Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01856400 0.28458400 -0.05376500 0.00000000 +Ti 3.76795760 7.90686827 13.57093675 T 1 -0.01074100 -0.00020900 0.00852400 -0.01074100 -0.00020900 0.00852400 0.00000000 +Ti 3.81259274 1.55237679 13.43842782 T 1 -0.00289000 0.00933400 -0.00946900 -0.00289000 0.00933400 -0.00946900 0.00000000 +In 3.16134917 10.03333942 16.37122930 T 1 0.01647100 -0.00087000 -0.00908500 0.01647100 -0.00087000 -0.00908500 0.00000000 +In 3.82249785 4.80802122 13.57920054 T 1 0.00657500 0.00304400 0.00316500 0.00657500 0.00304400 0.00316500 0.00000000 +Ni 5.42982140 9.10363595 15.10637406 T 1 0.01875400 0.01644000 0.00112600 0.01875400 0.01644000 0.00112600 0.00000000 +Ni 5.27762999 2.90296679 14.77299410 T 1 0.00522600 0.00257700 -0.01148800 0.00522600 0.00257700 -0.01148800 0.00000000 +Ni 5.38473229 6.61170536 14.85860065 T 1 -0.00249600 -0.00460600 -0.00206500 -0.00249600 -0.00460600 -0.00206500 0.00000000 +Ni 5.38100574 0.42638977 11.77780301 T 1 -0.01726500 0.00608600 -0.01355600 -0.01726500 0.00608600 -0.01355600 0.00000000 +H 6.89253416 6.62975932 16.08817907 T 2 0.00876400 0.00315800 0.00771500 0.00876400 0.00315800 0.00771500 0.00000000 +H 2.98858276 7.14727903 17.08929214 T 2 0.01049500 0.02267300 0.02132600 0.01049500 0.02267300 0.02132600 0.00000000 +O 2.10462684 6.88904431 16.76129395 T 2 -0.03425000 -0.00630300 0.01234700 -0.03425000 -0.00630300 0.01234700 0.00000000 +C 6.87646346 7.76983649 15.80540688 T 2 0.01831000 0.01967200 -0.00580300 0.01831000 0.01967200 -0.00580300 0.00000000 +H 6.89806252 8.17470027 16.83654788 T 2 0.00135500 0.01415900 0.00592200 0.00135500 0.01415900 0.00592200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz new file mode 100644 index 000000000..27c078e3d --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz @@ -0,0 +1,210 @@ +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.39487934 energy=-62.39487934 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.40376814 pbc="T T T" +Bi 5.58384710 7.42680965 12.63713466 T 1 -0.00598600 0.01137500 0.01187100 -0.00598600 0.01137500 0.01187100 0.00000000 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.04224000 -0.22128600 1.18675200 0.00000000 +Te 7.87920201 0.19331430 14.78969659 T 1 -0.00540400 0.00785500 -0.00542900 -0.00540400 0.00785500 -0.00542900 0.00000000 +Te 5.60082837 4.54683161 17.09653700 T 1 -0.00008000 -0.02751200 -0.00811500 -0.00008000 -0.02751200 -0.00811500 0.00000000 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 -0.03270400 -0.46885700 -0.78009800 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 -0.11023600 0.25964300 -0.73296200 0.00000000 +Tl 8.03742564 3.07523738 13.16846950 T 1 -0.00291300 -0.01066300 -0.00837000 -0.00291300 -0.01066300 -0.00837000 0.00000000 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 -0.01396400 0.33099200 0.24417500 0.00000000 +Bi 0.86725350 7.29844261 12.81498648 T 1 0.01422200 0.00950900 0.00497300 0.01422200 0.00950900 0.00497300 0.00000000 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.00341000 -0.11756500 1.32042600 0.00000000 +Te 3.28128323 0.15148672 14.78781387 T 1 0.03095900 -0.02352600 0.01702800 0.03095900 -0.02352600 0.01702800 0.00000000 +Te 1.12967676 5.11019781 15.09850206 T 1 -0.00185500 -0.00615200 -0.02981000 -0.00185500 -0.00615200 -0.02981000 0.00000000 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.04929700 -0.21850500 -0.75481800 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.10024300 0.21635300 -0.73597300 0.00000000 +Tl 3.14736592 2.84654389 12.95301320 T 1 0.00002400 0.03654100 -0.00416300 0.00002400 0.03654100 -0.00416300 0.00000000 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00470100 0.21048700 0.27142200 0.00000000 +H 5.30143443 2.90831427 16.82229926 T 2 -0.00908000 -0.01267100 0.01794500 -0.00908000 -0.01267100 0.01794500 0.00000000 +C 8.54221723 4.76243836 15.71344625 T 2 0.02557700 0.00491100 -0.01091800 0.02557700 0.00491100 -0.01091800 0.00000000 +C 7.41266915 4.50957276 16.16420331 T 2 0.00284900 0.01907100 -0.00393500 0.00284900 0.01907100 -0.00393500 0.00000000 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.00364917 energy=-61.00364917 pbc="T T T" +Bi 5.71193428 7.37812566 12.72774280 T 1 0.05050800 0.16801900 -0.03907500 0.05050800 0.16801900 -0.03907500 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.00869808 0.07386145 14.96225155 T 1 -0.06665600 0.51441900 -0.48575500 -0.06665600 0.51441900 -0.48575500 +Te 5.38424566 4.72093323 15.13341894 T 1 -0.30431300 0.05520100 0.85120100 -0.30431300 0.05520100 0.85120100 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.04766749 2.75214405 13.18059376 T 1 -0.03976100 0.07134300 -0.05107600 -0.03976100 0.07134300 -0.05107600 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 0.98629766 7.28407725 12.82759545 T 1 -0.09774600 0.04532000 0.13398100 -0.09774600 0.04532000 0.13398100 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.34839418 0.15284812 14.79815861 T 1 -0.00475000 0.06985800 0.00038500 -0.00475000 0.06985800 0.00038500 +Te 0.69735123 5.12000891 15.06840494 T 1 0.20954300 0.05947000 0.25595900 0.20954300 0.05947000 0.25595900 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.22524545 2.76168453 12.93730522 T 1 -0.00407000 -0.01229300 -0.03560400 -0.00407000 -0.01229300 -0.03560400 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.12661044 4.55587324 16.82142684 T 2 -0.76160200 -0.43642700 -0.26677300 -0.76160200 -0.43642700 -0.26677300 +C 8.21875297 5.77340774 15.76851975 T 2 -0.18487800 -0.59113200 -0.16890600 -0.18487800 -0.59113200 -0.16890600 +C 6.98905856 5.67143843 15.98471216 T 2 1.18421500 0.00847600 -0.30003600 1.18421500 0.00847600 -0.30003600 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-59.00589455 energy=-59.00589455 pbc="T T T" +Bi 5.67242383 7.24783139 12.76539367 T 1 -0.04229900 -0.02895300 -0.04402800 -0.04229900 -0.02895300 -0.04402800 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.06465892 -0.35652590 15.34273189 T 1 -0.13797400 -0.11925400 0.01917400 -0.13797400 -0.11925400 0.01917400 +Te 5.63553290 4.67070467 14.44452426 T 1 0.02189900 -0.02385400 -0.13336200 0.02189900 -0.02385400 -0.13336200 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.08556551 2.68034063 13.24399980 T 1 -0.00779000 0.21572200 0.00560900 -0.00779000 0.21572200 0.00560900 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.07030171 7.23967755 12.72488911 T 1 -0.06668600 -0.06558300 0.17483400 -0.06668600 -0.06558300 0.17483400 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.34679378 0.08333899 14.79278323 T 1 -0.01711300 -0.00655000 0.05256000 -0.01711300 -0.00655000 0.05256000 +Te 0.55907201 5.05804495 14.87209015 T 1 -0.28911900 -0.05417100 0.14631400 -0.28911900 -0.05417100 0.14631400 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.23907538 2.77098921 12.97334210 T 1 -0.03343500 0.00333300 0.01451500 -0.03343500 0.00333300 0.01451500 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.75707458 4.90739973 17.02224283 T 2 0.59889900 0.30453600 -0.06960400 0.59889900 0.30453600 -0.06960400 +C 8.36651870 6.22200765 15.90517511 T 2 -0.93520600 -0.37480200 0.01990400 -0.93520600 -0.37480200 0.01990400 +C 6.06656241 5.64717041 16.21938193 T 2 0.93554700 0.12037800 -0.23171200 0.93554700 0.12037800 -0.23171200 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.60893386 energy=-58.60893386 pbc="T T T" +Bi 5.68548052 7.25402509 12.77360972 T 1 -0.06016900 -0.04305600 -0.03586700 -0.06016900 -0.04305600 -0.03586700 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.09351890 -0.32845274 15.33905107 T 1 0.02163800 -0.03090200 -0.06457200 0.02163800 -0.03090200 -0.06457200 +Te 5.62885258 4.67105750 14.46612780 T 1 -0.00642400 -0.00857800 -0.06102200 -0.00642400 -0.00857800 -0.06102200 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.08710932 2.62804309 13.23980105 T 1 0.00076300 0.15178200 -0.00680800 0.00076300 0.15178200 -0.00680800 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.08316193 7.25633917 12.68972865 T 1 -0.04900200 -0.01203900 0.09459600 -0.04900200 -0.01203900 0.09459600 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.35157655 0.08338790 14.78669859 T 1 -0.00557000 -0.00044100 0.03580200 -0.00557000 -0.00044100 0.03580200 +Te 0.62078377 5.07543887 14.83784114 T 1 -0.11779500 -0.02224700 0.06037300 -0.11779500 -0.02224700 0.06037300 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.24468584 2.76916601 12.96740677 T 1 -0.01574700 0.00315100 0.01136800 -0.01574700 0.00315100 0.01136800 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.61832219 4.83902759 17.04160557 T 2 0.28332000 0.11290600 -0.02506600 0.28332000 0.11290600 -0.02506600 +C 8.57327611 6.30127301 15.90374913 T 2 -0.43674100 -0.21371600 -0.01410400 -0.43674100 -0.21371600 -0.01410400 +C 5.86180232 5.62566918 16.26949693 T 2 0.37913300 0.04844200 -0.08450500 0.37913300 0.04844200 -0.08450500 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.44282835 energy=-58.44282835 pbc="T T T" +Bi 5.71320787 7.26684729 12.78549870 T 1 -0.05911800 -0.04477300 -0.03004800 -0.05911800 -0.04477300 -0.03004800 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.08244379 -0.30947584 15.37418859 T 1 0.12411800 -0.00319200 -0.13302000 0.12411800 -0.00319200 -0.13302000 +Te 5.62632207 4.67339593 14.48560023 T 1 -0.00027700 0.00784700 -0.02735400 -0.00027700 0.00784700 -0.02735400 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.08697517 2.56118265 13.24254148 T 1 0.00742800 0.10256700 -0.00950000 0.00742800 0.10256700 -0.00950000 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.10533884 7.25798105 12.65157622 T 1 -0.05604200 0.01371200 0.06451800 -0.05604200 0.01371200 0.06451800 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.35695723 0.08044732 14.77363904 T 1 -0.00435600 0.01044700 0.02203400 -0.00435600 0.01044700 0.02203400 +Te 0.66855283 5.09301786 14.81444355 T 1 -0.02581800 -0.01076400 0.03258400 -0.02581800 -0.01076400 0.03258400 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.25234039 2.76482545 12.96055688 T 1 -0.01522700 0.00587600 0.00856000 -0.01522700 0.00587600 0.00856000 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.49784439 4.79104458 17.04924867 T 2 0.11677600 0.02315500 0.01613800 0.11677600 0.02315500 0.01613800 +C 8.75656940 6.38637379 15.91588141 T 2 -0.22501100 -0.16728500 0.01414000 -0.22501100 -0.16728500 0.01414000 +C 5.70448611 5.60407777 16.29961744 T 2 0.15058300 0.02607300 -0.04420000 0.15058300 0.02607300 -0.04420000 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.35503855 energy=-58.35503855 pbc="T T T" +Bi 5.75002635 7.28240513 12.80114027 T 1 -0.02639400 -0.02594200 -0.00891300 -0.02639400 -0.02594200 -0.00891300 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 8.00170340 -0.29157310 15.46132171 T 1 0.11661800 -0.00564500 -0.10246700 0.11661800 -0.00564500 -0.10246700 +Te 5.62660925 4.67056278 14.49227310 T 1 -0.00144700 -0.00403400 -0.01616100 -0.00144700 -0.00403400 -0.01616100 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.08642820 2.49956549 13.25524473 T 1 0.01419400 0.04071900 -0.01383400 0.01419400 0.04071900 -0.01383400 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.13903672 7.24243841 12.61314129 T 1 -0.03990800 0.02121100 0.03205900 -0.03990800 0.02121100 0.03205900 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.36249066 0.07437576 14.76223400 T 1 -0.00024000 -0.00713300 0.00341600 -0.00024000 -0.00713300 0.00341600 +Te 0.67622657 5.10042746 14.80478369 T 1 -0.00979900 0.01264000 -0.00981100 -0.00979900 0.01264000 -0.00981100 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.26104138 2.75465059 12.95128403 T 1 -0.00811000 0.00061100 0.00671900 -0.00811000 0.00061100 0.00671900 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.42549122 4.76250532 17.05183545 T 2 0.04976000 0.01851100 -0.02302200 0.04976000 0.01851100 -0.02302200 +C 8.91606318 6.48767254 15.91412934 T 2 -0.11419300 -0.08364600 0.03413100 -0.11419300 -0.08364600 0.03413100 +C 5.60647952 5.58459126 16.30534611 T 2 0.06311000 -0.00466100 0.03669100 0.06311000 -0.00466100 0.03669100 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.32306807 energy=-58.32306807 pbc="T T T" +Bi 5.77780446 7.29531590 12.81831153 T 1 -0.00291500 -0.00190100 -0.01413000 -0.00291500 -0.00190100 -0.01413000 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.88694104 -0.30625907 15.58211047 T 1 -0.00404900 0.02057400 0.00247900 -0.00404900 0.02057400 0.00247900 +Te 5.62311560 4.67524524 14.49536697 T 1 0.00539400 -0.00271800 -0.00050000 0.00539400 -0.00271800 -0.00050000 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.08121398 2.45168904 13.27485414 T 1 0.00126100 -0.00666200 0.00431300 0.00126100 -0.00666200 0.00431300 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.18907041 7.22142321 12.57696158 T 1 0.00461800 -0.00452700 -0.01184400 0.00461800 -0.00452700 -0.01184400 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.36704357 0.07175866 14.75933526 T 1 0.00195200 -0.00639300 0.00187500 0.00195200 -0.00639300 0.00187500 +Te 0.66816662 5.10032232 14.80345693 T 1 0.01672300 -0.00337700 -0.01495200 0.01672300 -0.00337700 -0.01495200 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.26951169 2.74684188 12.94383782 T 1 -0.00255200 -0.01181100 0.00009100 -0.00255200 -0.01181100 0.00009100 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.37580331 4.74553085 17.04739204 T 2 0.01578100 -0.00387300 -0.00905200 0.01578100 -0.00387300 -0.00905200 +C 9.05259729 6.59901694 15.86767977 T 2 0.00936900 -0.00811000 0.01212800 0.00936900 -0.00811000 0.01212800 +C 5.53383935 5.57910883 16.30942751 T 2 -0.00198700 -0.00351000 0.01597700 -0.00198700 -0.00351000 0.01597700 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.3742463 energy=-58.3742463 pbc="T T T" +Bi 5.72369475 7.26667341 12.84916379 T 1 -0.01723200 -0.00626900 0.00979700 -0.01723200 -0.00626900 0.00979700 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.66033724 -0.33127456 15.71620107 T 1 -0.11188200 -0.01809300 0.06944400 -0.11188200 -0.01809300 0.06944400 +Te 5.62211060 4.65155887 14.50878201 T 1 0.01001800 -0.01876800 0.00069900 0.01001800 -0.01876800 0.00069900 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.10750739 2.31857680 13.35596635 T 1 0.01548600 -0.05711500 0.04213100 0.01548600 -0.05711500 0.04213100 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.22407517 7.19778648 12.63699174 T 1 0.01332500 -0.01480400 0.02977600 0.01332500 -0.01480400 0.02977600 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.36220986 0.06124332 14.81495254 T 1 -0.00032900 -0.01187500 0.02149900 -0.00032900 -0.01187500 0.02149900 +Te 0.55827391 5.06861413 14.75850178 T 1 -0.06082600 -0.02612800 -0.02634600 -0.06082600 -0.02612800 -0.02634600 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.26502513 2.71774748 12.93884931 T 1 -0.00425300 -0.02343000 -0.00126400 -0.00425300 -0.02343000 -0.00126400 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.39746752 4.77842001 17.05809148 T 2 0.01917700 0.01453300 0.00663700 0.01917700 0.01453300 0.00663700 +C 9.20065251 6.82164691 15.63491016 T 2 0.06495000 0.09349300 -0.10340100 0.06495000 0.09349300 -0.10340100 +C 5.50938584 5.60107398 16.29919021 T 2 -0.00316500 0.01197000 0.00079100 -0.00316500 0.01197000 0.00079100 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.78745231 energy=-58.78745231 pbc="T T T" +Bi 5.67944818 7.25030370 12.85880482 T 1 -0.06419100 -0.02861700 0.01951500 -0.06419100 -0.02861700 0.01951500 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.53984296 -0.33060062 15.74972437 T 1 -0.18636900 -0.00889700 0.06814000 -0.18636900 -0.00889700 0.06814000 +Te 5.61516023 4.63039253 14.50844726 T 1 -0.02256300 -0.02401000 0.02435300 -0.02256300 -0.02401000 0.02435300 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 8.11000092 2.23886855 13.41024730 T 1 0.00735700 -0.11170900 0.10446900 0.00735700 -0.11170900 0.10446900 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Bi 1.14068965 7.19996197 12.90843749 T 1 -0.12278800 0.00307700 0.43444400 -0.12278800 0.00307700 0.43444400 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.40430025 0.07703847 14.86390127 T 1 0.06627400 0.02442200 0.09022300 0.06627400 0.02442200 0.09022300 +Te 0.47945694 4.98653764 14.79519311 T 1 -0.13093400 -0.13367400 0.06988800 -0.13093400 -0.13367400 0.06988800 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Tl 3.25758090 2.71431861 12.96178472 T 1 -0.01715200 -0.01010800 0.03111500 -0.01715200 -0.01010800 0.03111500 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +H 5.41282487 4.78242201 17.06330122 T 2 0.03516900 0.00409200 0.00369800 0.03516900 0.00409200 0.00369800 +C 9.32589781 7.02257156 15.14822733 T 2 0.19076100 0.30205800 -0.77719400 0.19076100 0.30205800 -0.77719400 +C 5.50197836 5.59739636 16.29250760 T 2 -0.00960000 -0.01253400 -0.02771100 -0.00960000 -0.01253400 -0.02771100 +19 +Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-60.03281176 energy=-60.03281176 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-60.03568991 pbc="T T T" +Bi 5.38700107 7.25105957 12.72929099 T 1 -0.01591000 0.00070200 0.02391300 -0.01591000 0.00070200 0.02391300 0.00000000 +Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.03667400 -0.29455700 1.89728200 0.00000000 +Te 7.14675710 -0.05231556 15.71619222 T 1 0.01349000 -0.01720500 0.02842500 0.01349000 -0.01720500 0.02842500 0.00000000 +Te 5.20996309 4.79162383 14.73588631 T 1 0.00955300 -0.02314100 0.01683100 0.00955300 -0.02314100 0.01683100 0.00000000 +Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.20628600 -0.25821600 -0.77209600 0.00000000 +Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 -0.00587400 0.37747500 -1.04845100 0.00000000 +Tl 8.02244148 2.13505581 13.43921583 T 1 0.00900300 -0.00205400 0.02240800 0.00900300 -0.00205400 0.02240800 0.00000000 +Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00535800 0.28572900 0.29830000 0.00000000 +Bi 0.97262997 7.41953823 13.17767030 T 1 0.03283800 -0.01398200 -0.00366700 0.03283800 -0.01398200 -0.00366700 0.00000000 +Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.20047600 -0.26279700 1.48568200 0.00000000 +Te 3.38858624 0.36876454 14.80478965 T 1 -0.02252200 0.02616500 0.00923100 -0.02252200 0.02616500 0.00923100 0.00000000 +Te 1.54784041 4.88769029 15.27401105 T 1 0.02911800 0.00763900 -0.01879400 0.02911800 0.00763900 -0.01879400 0.00000000 +Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 -0.03825500 -0.27341400 -1.16379900 0.00000000 +Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00188300 0.27186700 -1.07151000 0.00000000 +Tl 3.12703741 3.06676135 12.86469642 T 1 -0.02601400 -0.00868000 0.01099400 -0.02601400 -0.00868000 0.01099400 0.00000000 +Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 -0.04348200 0.20131200 0.28364600 0.00000000 +H 3.65063603 5.63524814 16.80832356 T 2 0.00852800 0.00340700 0.00587200 0.00852800 0.00340700 0.00587200 0.00000000 +C 9.13497107 -0.17679947 15.43010381 T 2 -0.00620200 -0.02349100 -0.01678500 -0.00620200 -0.02349100 -0.01678500 0.00000000 +C 3.48579686 5.13276082 15.84764428 T 2 0.00600400 0.00323800 0.01251800 0.00600400 0.00323800 0.01251800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_91_650_15_100-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_91_650_15_100-1.xyz new file mode 100644 index 000000000..fe998a3ba --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_91_650_15_100-1.xyz @@ -0,0 +1,560 @@ +54 +Lattice="10.773274421691895 0.0 -1.732474603501847e-15 2.5233672658033163e-15 15.691385269165039 3.8113081455230713 0.0 0.0 30.49046516418457" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-230.44326253 energy=-230.44326253 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-230.45130576 pbc="T T T" +Ge 8.15194924 6.40618359 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.45508200 0.09338800 0.00695800 0.00000000 +Ge 9.80218156 1.73917590 7.71780270 F 0 0.00000000 0.00000000 0.00000000 0.79270800 -0.23334700 -0.37105100 0.00000000 +Ge 2.76531203 9.58486854 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.50224000 0.00521500 -0.28937500 0.00000000 +Ge 4.41554423 14.25187598 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.68339700 0.19370500 0.31008000 0.00000000 +Ge 5.84125264 8.33601438 9.62345689 F 0 0.00000000 0.00000000 0.00000000 -0.66013400 -0.37937500 0.47809000 0.00000000 +Ge 1.33960326 15.50072967 13.43476575 F 0 0.00000000 0.00000000 0.00000000 0.07352200 0.40782900 -0.51174900 0.00000000 +Ge 0.45461543 7.65503727 9.62345689 F 0 0.00000000 0.00000000 0.00000000 -0.89797200 0.64327700 0.49773500 0.00000000 +Ge 6.72624095 0.49032222 9.62345760 F 0 0.00000000 0.00000000 0.00000000 -0.37130500 -0.17507700 -0.22269700 0.00000000 +As 7.41037877 8.78856240 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.66815900 0.15776500 -0.96015700 0.00000000 +As 10.54375203 15.04818164 11.52911084 F 0 0.00000000 0.00000000 0.00000000 -0.12049400 0.20362800 0.30485300 0.00000000 +As 2.02374156 7.20248948 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.43175900 -0.07905100 -0.27450800 0.00000000 +As 5.15711470 0.94286929 7.71780270 F 0 0.00000000 0.00000000 0.00000000 -0.22591300 -0.15805700 0.49362400 0.00000000 +As 6.13969644 4.88886641 11.52911084 F 0 0.00000000 0.00000000 0.00000000 -0.69354500 0.68545700 -1.01639800 0.00000000 +As 1.18354897 2.97769204 11.66948669 T 1 0.01200800 -0.00122100 0.00181700 0.01200800 -0.00122100 0.00181700 0.00000000 +As 0.75305923 11.10218535 11.52911084 F 0 0.00000000 0.00000000 0.00000000 -0.96661300 -0.54020100 -0.50780000 0.00000000 +As 6.42779716 12.73455916 11.52911084 F 0 0.00000000 0.00000000 0.00000000 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0.00000000 +Ge 8.44307672 7.00324918 15.63065253 T 1 -0.00429900 0.00881100 -0.00704700 -0.00429900 0.00881100 -0.00704700 0.00000000 +Ge 9.82216365 1.62777658 11.48283493 T 1 0.00441200 -0.00102700 0.00752200 0.00441200 -0.00102700 0.00752200 0.00000000 +Ge 3.52717839 9.21750047 15.45152146 T 1 0.02228800 0.00140000 0.00931900 0.02228800 0.00140000 0.00931900 0.00000000 +Ge 4.43926682 14.13969316 15.39054260 T 1 0.00661100 0.00827400 -0.01081900 0.00661100 0.00827400 -0.01081900 0.00000000 +Ge 6.04219960 8.71715063 13.52104881 T 1 -0.02250200 -0.01131000 -0.00532700 -0.02250200 -0.01131000 -0.00532700 0.00000000 +Ge 1.05234842 15.10650238 17.02957023 T 1 0.01013400 -0.00106700 0.01906400 0.01013400 -0.00106700 0.01906400 0.00000000 +Ge 0.63281555 7.53189349 13.58823155 T 1 -0.00256300 -0.00787500 0.01167900 -0.00256300 -0.00787500 0.01167900 0.00000000 +Ge 7.27211078 0.07140904 13.17770930 T 1 0.00051700 0.00291300 -0.01011600 0.00051700 0.00291300 -0.01011600 0.00000000 +As 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16.66010530 T 2 0.00753700 -0.00631300 0.00113700 0.00753700 -0.00631300 0.00113700 0.00000000 +H 4.84849792 5.76584107 17.64172393 T 2 0.00790200 0.01120400 0.00602300 0.00790200 0.01120400 0.00602300 0.00000000 +H 5.33042893 7.28192105 16.77346585 T 2 0.00631400 0.00980100 -0.00933600 0.00631400 0.00980100 -0.00933600 0.00000000 +O 1.78082289 8.54859564 18.83568914 T 2 0.00586300 0.00685000 0.03013700 0.00586300 0.00685000 0.03013700 0.00000000 +C 1.75464694 9.39129690 16.47705478 T 2 -0.01996100 0.02787100 0.02588400 -0.01996100 0.02787100 0.02588400 0.00000000 +C 1.76678325 8.96554576 17.72530323 T 2 0.00892800 0.00282000 -0.04524400 0.00892800 0.00282000 -0.04524400 0.00000000 From e562c36a32efd5beb722e6a75db4565a7ce2aa1a Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 29 Jan 2026 19:25:07 +0100 Subject: [PATCH 05/15] get_interpolation --- .../surface_reaction/calc_surface_reaction.py | 84 ++++++++++++++++--- 1 file changed, 74 insertions(+), 10 deletions(-) diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 47d4835ed..07cc120bc 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -8,6 +8,11 @@ from ase import units from ase.io import read, write +from ase.mep.dyneb import DyNEB +from ase.optimize import BFGS +from ase.mep.neb import idpp_interpolate, interpolate +from ase.constraints import FixAtoms + import numpy as np import pytest @@ -20,16 +25,75 @@ DATA_PATH = Path(__file__).parent / "data" OUT_PATH = Path(__file__).parent / "outputs" -# Unit conversion -EV_TO_KJ_PER_MOL = units.mol / units.kJ +structs = DATA_PATH.glob("*") + +@pytest.fixture(scope="module") +def make_interpolation() -> dict[str, Atoms]: + """ + Run geometry optimisation on all structures. -#@pytest.fixture(scope="module") -#def relaxed_structs() -> dict[str, Atoms]: + Returns + ------- + dict[str, Atoms] + Relaxed structures indexed by structure name and model name. + """ + struct_names = [ + #'desorption_ood_249_10303_1_111-1', + # 'desorption_id_240_3075_0_111-1', + # 'desorption_id_182_8153_14_011-5', + # 'desorption_id_181_11171_3_100-1', + # 'desorption_id_150_10251_16_211-2', + # 'desorption_ood_87_9841_0_111-1', + # 'desorption_id_263_4981_0_211-1', + # 'desorption_id_258_8832_5_200-0', + # 'desorption_id_15_10898_8_122-6', + # 'desorption_id_153_9859_14_100-0', + # 'dissociation_ood_71_9489_25_000-3', + # 'dissociation_id_281_2644_33_200-4', + # 'dissociation_ood_393_8094_1_100-6', + # 'dissociation_id_526_4029_53_200-2', + # 'dissociation_id_154_1581_1_111-0', + # 'dissociation_id_628_3261_0_100-1', + # 'dissociation_id_397_164_30_100-0', + # 'dissociation_id_181_116_6_111-0', + # 'dissociation_ood_205_2717_39_111-5', + # 'dissociation_ood_268_6292_46_211-5', + # 'transfer_ood_578_10006_4_200-1', + # 'transfer_ood_594_10582_21_100-2', + # 'transfer_id_610_1068_2_100-2', + # 'transfer_id_641_8304_21_011-2', + # 'transfer_id_295_6103_4_211-0', + # 'transfer_id_171_9735_4_222-0', + # 'transfer_ood_567_3215_0_111-0', + # 'transfer_ood_519_6938_8_200-5', + # 'transfer_id_306_9788_21_111-0', + 'transfer_id_601_1482_1_211-5'] + interpolations = {} -structs = DATA_PATH.glob("*") -#print(list(structs)) + for struct_name in struct_names: + print(f"{struct_name = }") + for model_name, calc in MODELS.items(): + print(f"{model_name = }") + + model = MODELS[model_name] + model.device = "cuda" + calc = calc.get_calculator() + + traj = read(DATA_PATH / f"{struct_name}.xyz", ":") + initial, final = traj[0], traj[-1] + fix_indices = [i for i, tag in enumerate(initial.arrays["tags"]) if tag == 0] + + for config, struct in zip(["initial", "final"], [initial, final]): + struct.calc = calc + struct.constraints = [FixAtoms(indices=fix_indices)] + opt = BFGS(struct) + opt.run(fmax=fmax) + + images = [initial.copy()] + [initial.copy() for _ in range(numimages)] + [final.copy()] + interpolate(images, mic=True, apply_constraint=True) + idpp_interpolate(images, mic=True, traj=None, log=None) + for struct in images: + struct.calc = calc -for model_name, calc in MODELS.items(): - print(f"{model_name = }") - for struct_name in structs: - images = read(DATA_PATH / ) + interpolations[f"{struct_name}-{model_name}"] = images + return interpolations From 7d9635e2a01048f76ca45e8f936c1adc09e63987 Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 29 Jan 2026 19:39:33 +0100 Subject: [PATCH 06/15] made into pytest format --- .../surface_reaction/calc_surface_reaction.py | 42 +++++++++++++++++-- 1 file changed, 39 insertions(+), 3 deletions(-) diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 07cc120bc..0eec7e663 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -76,7 +76,7 @@ def make_interpolation() -> dict[str, Atoms]: print(f"{model_name = }") model = MODELS[model_name] - model.device = "cuda" +# model.device = "cuda" calc = calc.get_calculator() traj = read(DATA_PATH / f"{struct_name}.xyz", ":") @@ -87,9 +87,9 @@ def make_interpolation() -> dict[str, Atoms]: struct.calc = calc struct.constraints = [FixAtoms(indices=fix_indices)] opt = BFGS(struct) - opt.run(fmax=fmax) + opt.run(fmax=0.05) - images = [initial.copy()] + [initial.copy() for _ in range(numimages)] + [final.copy()] + images = [initial.copy()] + [initial.copy() for _ in range(8)] + [final.copy()] interpolate(images, mic=True, apply_constraint=True) idpp_interpolate(images, mic=True, traj=None, log=None) for struct in images: @@ -97,3 +97,39 @@ def make_interpolation() -> dict[str, Atoms]: interpolations[f"{struct_name}-{model_name}"] = images return interpolations + + +@pytest.mark.slow +@pytest.mark.parametrize("model_name", MODELS) +def test_surface_reaction(make_interpolation: dict[str, Atoms], model_name: str) -> None: + """ + Run calculations required for lithium diffusion along path B. + + Parameters + ---------- + relaxed_structs + Relaxed input structures, indexed by structure name and model name. + model_name + Name of model to use. + """ + images = make_interpolation[f"transfer_id_601_1482_1_211-5-{model_name}"] + neb = DyNEB(images, k=1.0, climb=False, method="eb", + allow_shared_calculator=True, scale_fmax=1.0) + opt = BFGS(neb) + conv = opt.run(fmax=0.05+0.4, steps=200) + if conv: + neb.climb = True + conv = opt.run(fmax=0.05, steps=300) + + if conv: + converged = True + else: + converged = False + + for at in neb.images: + at.info["converged"] = converged + at.info["mlip_energy"] = at.get_potential_energy() + at.arrays["mlip_forces"] = at.get_forces() + +# write(homedir / f"{struct_name}_{model_name}.xyz", neb.images) + From dc995641ac96a7086e6a15557491fbefd76f831a Mon Sep 17 00:00:00 2001 From: hjung Date: Fri, 30 Jan 2026 13:49:17 +0100 Subject: [PATCH 07/15] add analysis part --- .../analyse_surface_reaction.py | 170 ++++++++++++++++++ .../nebs/surface_reaction/metrics.yml | 13 ++ 2 files changed, 183 insertions(+) create mode 100644 ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py create mode 100644 ml_peg/analysis/nebs/surface_reaction/metrics.yml diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py new file mode 100644 index 000000000..6f1792e85 --- /dev/null +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -0,0 +1,170 @@ +"""Analyse Li diffusion benchmark.""" + +from __future__ import annotations + +from pathlib import Path +from typing import Literal + +from ase.io import read, write +import pytest +import numpy as np + +from ml_peg.analysis.utils.decorators import build_table, plot_scatter +from ml_peg.analysis.utils.utils import load_metrics_config +from ml_peg.app import APP_ROOT +from ml_peg.calcs import CALCS_ROOT +from ml_peg.models.get_models import get_model_names +from ml_peg.models.models import current_models + +MODELS = get_model_names(current_models) +CALC_PATH = CALCS_ROOT / "nebs" / "surface_reaction" / "outputs" +OUT_PATH = APP_ROOT / "data" / "nebs" / "surface_reaction" + +METRICS_CONFIG_PATH = Path(__file__).with_name("metrics.yml") +DEFAULT_THRESHOLDS, DEFAULT_TOOLTIPS, DEFAULT_WEIGHTS = load_metrics_config( + METRICS_CONFIG_PATH +) + +REF_VALUES = {"reaction_energy": -0.693, "forward_barrier": 0.868} + + +def plot_nebs(model: str, path: Literal["transfer_id_601_1482_1_211-5"]) -> None: + """ + Plot NEB paths and save all structure files. + + Parameters + ---------- + model + Name of MLIP. + path + Path "b" or "c" for NEB. + """ + + @plot_scatter( + filename=OUT_PATH / f"figure_{model}_neb_{path.lower()}.json", + title=f"NEB path {path.upper()}", + x_label="Image", + y_label="Energy / eV", + show_line=True, + ) + def plot_neb() -> dict[str, tuple[list[float], list[float]]]: + """ + Plot a NEB and save the structure file. + + Returns + ------- + dict[str, tuple[list[float], list[float]]] + Dictionary of tuples of image/energy for each model. + """ + results = {} + structs = read( + CALC_PATH / f"surface_reaction_{path.lower()}-{model}.xyz", + index=":", + ) + results[model] = [ + list(range(len(structs))), + [struct.info["mlip_energy"] for struct in structs], + ] + structs_dir = OUT_PATH / model + structs_dir.mkdir(parents=True, exist_ok=True) + write(structs_dir / f"{model}-{path.lower()}.xyz", structs) + + return results + + plot_neb() + + +def energies() -> dict[str, list]: + results = {"ref": [] | {mlip: [] for mlip in MODELS} + for model_name in MODELS: + structs = read(CALC_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", ":") + + results[model_name] = [struct.info["mlip_energy"] for struct in structs] + + return results + + +@pytest.fixture +def reaction_energy_error(energies: dict[str, list]) -> dict[str, float]: + """ + Get error in path B energy barrier. + + Returns + ------- + dict[str, float] + Dictionary of predicted barrier errors for all models. + """ +# OUT_PATH.mkdir(parents=True, exist_ok=True) + results = {} + for model_name in MODELS: +# plot_nebs(model_name, "transfer_id_601_1482_1_211-5") + + pred_reaction_energy = energies[model_name][-1] - energies[model_name][0] + ref_reaction_energy = energies["ref"][-1] - energies["ref"][0] +# pred_barrier = np.max(energy) - energy[0] + results[model_name] = np.abs(pred_reaction_energy - ref_reaction_energy) + + return results + +@pytest.fixture +def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: + """ + Get error in path B energy barrier. + + Returns + ------- + dict[str, float] + Dictionary of predicted barrier errors for all models. + """ +# OUT_PATH.mkdir(parents=True, exist_ok=True) + results = {} + for model_name in MODELS: +# plot_nebs(model_name, "transfer_id_601_1482_1_211-5") + + pred_forward_barrier = np.max(energies[model_name]) - energies[model_name][0] + ref_forward_barrier = np.max(energies["ref"]) - energies["ref"][0] + results[model_name] = np.abs(pred_forward_barrier - ref_forward_barrier) + + return results + + +@pytest.fixture +@build_table( + filename=OUT_PATH / "surface_reaction_metrics_table.json", + metric_tooltips=DEFAULT_TOOLTIPS, + thresholds=DEFAULT_THRESHOLDS, +) +def metrics( + reaction_energy_error: dict[str, float], forward_barrier_error: dict[str, float] +) -> dict[str, dict]: + """ + Get all new benchmark metrics. + + Parameters + ---------- + metric_1 + Metric 1 value for all models. + metric_2 + Metric 2 value for all models. + + Returns + ------- + dict[str, dict] + Metric names and values for all models. + """ + return { + "Reaction Energy Error": reaction_energy_error, + "Forward Barrier Error": forward_barrier_error, + } + + +def test_surface_reaction(metrics: dict[str, dict]) -> None: + """ + Run OC157 test. + + Parameters + ---------- + metrics + All OC157 metrics. + """ + return diff --git a/ml_peg/analysis/nebs/surface_reaction/metrics.yml b/ml_peg/analysis/nebs/surface_reaction/metrics.yml new file mode 100644 index 000000000..0c4582ae5 --- /dev/null +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -0,0 +1,13 @@ +metrics: + Reaction energy error: + good: 0.02 + bad: 0.4 + unit: eV + tooltip: "Reaction energy error" + level_of_theory: RPBE + Forward barrier error: + good: 0.1 + bad: 0.8 + unit: eV + tooltip: "Forward barrier error" + level_of_theory: RPBE From d08563025004b083c57296dd4f6828fe5b49013b Mon Sep 17 00:00:00 2001 From: hjung Date: Fri, 30 Jan 2026 14:03:28 +0100 Subject: [PATCH 08/15] fix typo --- .../nebs/surface_reaction/analyse_surface_reaction.py | 6 +++++- ml_peg/analysis/nebs/surface_reaction/metrics.yml | 4 ++-- .../calcs/nebs/surface_reaction/calc_surface_reaction.py | 9 ++++++--- 3 files changed, 13 insertions(+), 6 deletions(-) diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py index 6f1792e85..aafb9ee1f 100644 --- a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -17,6 +17,7 @@ from ml_peg.models.models import current_models MODELS = get_model_names(current_models) +DATA_PATH = CALCS_ROOT / "nebs" / "surface_reaction" / "data" CALC_PATH = CALCS_ROOT / "nebs" / "surface_reaction" / "outputs" OUT_PATH = APP_ROOT / "data" / "nebs" / "surface_reaction" @@ -74,8 +75,11 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: plot_neb() +@pytest.fixture def energies() -> dict[str, list]: - results = {"ref": [] | {mlip: [] for mlip in MODELS} + ref_traj = read(DATA_PATH / "transfer_id_601_1482_1_211-5.xyz", ":") + results = {"ref": [at.info["DFT_energy"] for at in ref_traj]} | {mlip: [] for mlip in MODELS} + for model_name in MODELS: structs = read(CALC_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", ":") diff --git a/ml_peg/analysis/nebs/surface_reaction/metrics.yml b/ml_peg/analysis/nebs/surface_reaction/metrics.yml index 0c4582ae5..d89a0651d 100644 --- a/ml_peg/analysis/nebs/surface_reaction/metrics.yml +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -1,11 +1,11 @@ metrics: - Reaction energy error: + Reaction Energy Error: good: 0.02 bad: 0.4 unit: eV tooltip: "Reaction energy error" level_of_theory: RPBE - Forward barrier error: + Forward Barrier Error: good: 0.1 bad: 0.8 unit: eV diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 0eec7e663..5313ab395 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -87,7 +87,9 @@ def make_interpolation() -> dict[str, Atoms]: struct.calc = calc struct.constraints = [FixAtoms(indices=fix_indices)] opt = BFGS(struct) - opt.run(fmax=0.05) + conv = opt.run(fmax=0.05, steps=500) + if not conv: + raise images = [initial.copy()] + [initial.copy() for _ in range(8)] + [final.copy()] interpolate(images, mic=True, apply_constraint=True) @@ -130,6 +132,7 @@ def test_surface_reaction(make_interpolation: dict[str, Atoms], model_name: str) at.info["converged"] = converged at.info["mlip_energy"] = at.get_potential_energy() at.arrays["mlip_forces"] = at.get_forces() - -# write(homedir / f"{struct_name}_{model_name}.xyz", neb.images) + + OUT_PATH.mkdir(exist_ok=True, parents=True) + write(OUT_PATH / f"{struct_name}_{model_name}.xyz", neb.images) From ebd7afedbaa9a146f49cf3d745e1c2fdc3d8aad3 Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 5 Feb 2026 16:19:16 +0000 Subject: [PATCH 09/15] App works with forward barrier --- .../analyse_surface_reaction.py | 47 ++++---- .../nebs/surface_reaction/metrics.yml | 6 -- .../surface_reaction/app_surface_reaction.py | 101 ++++++++++++++++++ 3 files changed, 125 insertions(+), 29 deletions(-) create mode 100644 ml_peg/app/nebs/surface_reaction/app_surface_reaction.py diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py index aafb9ee1f..3383c80f5 100644 --- a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -88,27 +88,27 @@ def energies() -> dict[str, list]: return results -@pytest.fixture -def reaction_energy_error(energies: dict[str, list]) -> dict[str, float]: - """ - Get error in path B energy barrier. - - Returns - ------- - dict[str, float] - Dictionary of predicted barrier errors for all models. - """ -# OUT_PATH.mkdir(parents=True, exist_ok=True) - results = {} - for model_name in MODELS: -# plot_nebs(model_name, "transfer_id_601_1482_1_211-5") - - pred_reaction_energy = energies[model_name][-1] - energies[model_name][0] - ref_reaction_energy = energies["ref"][-1] - energies["ref"][0] -# pred_barrier = np.max(energy) - energy[0] - results[model_name] = np.abs(pred_reaction_energy - ref_reaction_energy) - - return results +#@pytest.fixture +#def reaction_energy_error(energies: dict[str, list]) -> dict[str, float]: +# """ +# Get error in path B energy barrier. +# +# Returns +# ------- +# dict[str, float] +# Dictionary of predicted barrier errors for all models. +# """ +## OUT_PATH.mkdir(parents=True, exist_ok=True) +# results = {} +# for model_name in MODELS: +## plot_nebs(model_name, "transfer_id_601_1482_1_211-5") +# +# pred_reaction_energy = energies[model_name][-1] - energies[model_name][0] +# ref_reaction_energy = energies["ref"][-1] - energies["ref"][0] +## pred_barrier = np.max(energy) - energy[0] +# results[model_name] = np.abs(pred_reaction_energy - ref_reaction_energy) +# +# return results @pytest.fixture def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: @@ -139,7 +139,8 @@ def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: thresholds=DEFAULT_THRESHOLDS, ) def metrics( - reaction_energy_error: dict[str, float], forward_barrier_error: dict[str, float] +# reaction_energy_error: dict[str, float], forward_barrier_error: dict[str, float] + forward_barrier_error: dict[str, float] ) -> dict[str, dict]: """ Get all new benchmark metrics. @@ -157,7 +158,7 @@ def metrics( Metric names and values for all models. """ return { - "Reaction Energy Error": reaction_energy_error, +# "Reaction Energy Error": reaction_energy_error, "Forward Barrier Error": forward_barrier_error, } diff --git a/ml_peg/analysis/nebs/surface_reaction/metrics.yml b/ml_peg/analysis/nebs/surface_reaction/metrics.yml index d89a0651d..b9d5159c6 100644 --- a/ml_peg/analysis/nebs/surface_reaction/metrics.yml +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -1,10 +1,4 @@ metrics: - Reaction Energy Error: - good: 0.02 - bad: 0.4 - unit: eV - tooltip: "Reaction energy error" - level_of_theory: RPBE Forward Barrier Error: good: 0.1 bad: 0.8 diff --git a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py new file mode 100644 index 000000000..87322801f --- /dev/null +++ b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py @@ -0,0 +1,101 @@ +"""Run Li diffusion app.""" + +from __future__ import annotations + +from dash import Dash +from dash.html import Div + +from ml_peg.app import APP_ROOT +from ml_peg.app.base_app import BaseApp +from ml_peg.app.utils.build_callbacks import ( + plot_from_table_cell, + struct_from_scatter, +) +from ml_peg.app.utils.load import read_plot +from ml_peg.models.get_models import get_model_names +from ml_peg.models.models import current_models + +# Get all models +MODELS = get_model_names(current_models) +BENCHMARK_NAME = "Surface reaction" +DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/nebs.html#surface-reactionn" +DATA_PATH = APP_ROOT / "data" / "nebs" / "surface_reaction" + + +class SurfaceReactionApp(BaseApp): + """Surface reaction benchmark app layout and callbacks.""" + + def register_callbacks(self) -> None: + """Register callbacks to app.""" + scatter_plots = { + model: { + "Forward Barrier Error": read_plot( + DATA_PATH / f"figure_{model}_neb_transfer_id_601_1482_1_211-5.json", + id=f"{BENCHMARK_NAME}-{model}-figure-transfer_id_601_1482_1_211-5", + ), +# "Path C error": read_plot( +# DATA_PATH / f"figure_{model}_neb_c.json", +# id=f"{BENCHMARK_NAME}-{model}-figure-c", +# ), + } + for model in MODELS + } + + # Assets dir will be parent directory + assets_dir = "assets/nebs/surface_reaction" + structs = { + model: { + "Forward Barrier Error": f"{assets_dir}/{model}/{model}-transfer_id_601_1482_1_211-5.xyz", +# "Path C error": f"{assets_dir}/{model}/{model}-c-neb-band.extxyz", + } + for model in MODELS + } + + plot_from_table_cell( + table_id=self.table_id, + plot_id=f"{BENCHMARK_NAME}-figure-placeholder", + cell_to_plot=scatter_plots, + ) + + for model in MODELS: + for path in ("transfer_id_601_1482_1_211-5", ): + struct_from_scatter( + scatter_id=f"{BENCHMARK_NAME}-{model}-figure-{path}", + struct_id=f"{BENCHMARK_NAME}-struct-placeholder", + structs=structs[model][f"Forward Barrier Error"], + mode="traj", + ) + + +def get_app() -> SurfaceReactionApp: + """ + Get Li diffusion benchmark app layout and callback registration. + + Returns + ------- + LiDiffusionApp + Benchmark layout and callback registration. + """ + return SurfaceReactionApp( + name=BENCHMARK_NAME, + description=("Performance in predicting energy barriers for Surface reaction."), + docs_url=DOCS_URL, + table_path=DATA_PATH / "surface_reaction_metrics_table.json", + extra_components=[ + Div(id=f"{BENCHMARK_NAME}-figure-placeholder"), + Div(id=f"{BENCHMARK_NAME}-struct-placeholder"), + ], + ) + + +if __name__ == "__main__": + # Create Dash app + full_app = Dash(__name__, assets_folder=DATA_PATH.parent) + + # Construct layout and register callbacks + surface_reaction_app = get_app() + full_app.layout = surface_reaction_app.layout + surface_reaction_app.register_callbacks() + + # Run app + full_app.run(port=8051, debug=True) From ffb9980fdbd1e81d7b9263c9733bd9eb591742a0 Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 5 Feb 2026 17:41:23 +0000 Subject: [PATCH 10/15] enable for three different reactions --- .../analyse_surface_reaction.py | 52 ++++++++++++------- .../nebs/surface_reaction/metrics.yml | 16 +++++- .../surface_reaction/app_surface_reaction.py | 30 ++++++----- .../surface_reaction/calc_surface_reaction.py | 4 +- 4 files changed, 65 insertions(+), 37 deletions(-) diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py index 3383c80f5..3cdcce014 100644 --- a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -26,10 +26,18 @@ METRICS_CONFIG_PATH ) -REF_VALUES = {"reaction_energy": -0.693, "forward_barrier": 0.868} - - -def plot_nebs(model: str, path: Literal["transfer_id_601_1482_1_211-5"]) -> None: +REF_VALUES = { + "desorption_ood_87_9841_0_111-1" : 2.061, + "dissociation_ood_268_6292_46_211-5" : 1.505, + "transfer_id_601_1482_1_211-5": 0.868, +} +REACTIONS = [ + "desorption_ood_87_9841_0_111-1", + "dissociation_ood_268_6292_46_211-5", + "transfer_id_601_1482_1_211-5" +] + +def plot_nebs(model: str, reaction:str) -> None: """ Plot NEB paths and save all structure files. @@ -42,8 +50,8 @@ def plot_nebs(model: str, path: Literal["transfer_id_601_1482_1_211-5"]) -> None """ @plot_scatter( - filename=OUT_PATH / f"figure_{model}_neb_{path.lower()}.json", - title=f"NEB path {path.upper()}", + filename=OUT_PATH / f"figure_{model}_neb_{reaction}.json", + title=f"NEB path {reaction}", x_label="Image", y_label="Energy / eV", show_line=True, @@ -59,7 +67,8 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: """ results = {} structs = read( - CALC_PATH / f"surface_reaction_{path.lower()}-{model}.xyz", +# CALC_PATH / f"surface_reaction_{reaction}-{model}.xyz", + CALC_PATH / f"{reaction}_{model}.xyz", index=":", ) results[model] = [ @@ -68,7 +77,7 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: ] structs_dir = OUT_PATH / model structs_dir.mkdir(parents=True, exist_ok=True) - write(structs_dir / f"{model}-{path.lower()}.xyz", structs) + write(structs_dir / f"{model}-{reaction}.xyz", structs) return results @@ -111,7 +120,7 @@ def energies() -> dict[str, list]: # return results @pytest.fixture -def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: +def forward_barrier_error() -> dict[str, dict[str, float]]: """ Get error in path B energy barrier. @@ -123,11 +132,14 @@ def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: # OUT_PATH.mkdir(parents=True, exist_ok=True) results = {} for model_name in MODELS: -# plot_nebs(model_name, "transfer_id_601_1482_1_211-5") - - pred_forward_barrier = np.max(energies[model_name]) - energies[model_name][0] - ref_forward_barrier = np.max(energies["ref"]) - energies["ref"][0] - results[model_name] = np.abs(pred_forward_barrier - ref_forward_barrier) + reaction_dict = {} + for reaction in REACTIONS: + plot_nebs(model_name, reaction) + structs = read(CALC_PATH / f"{reaction}_{model_name}.xyz", ":") + energies = [struct.info["mlip_energy"] for struct in structs] + pred_forward_barrier = np.max(energies) - energies[0] + reaction_dict[reaction] = np.abs(pred_forward_barrier - REF_VALUES[reaction]) + results[model_name] = reaction_dict return results @@ -140,7 +152,7 @@ def forward_barrier_error(energies: dict[str, list]) -> dict[str, float]: ) def metrics( # reaction_energy_error: dict[str, float], forward_barrier_error: dict[str, float] - forward_barrier_error: dict[str, float] + forward_barrier_error: dict[str, dict[str, float]] ) -> dict[str, dict]: """ Get all new benchmark metrics. @@ -157,10 +169,12 @@ def metrics( dict[str, dict] Metric names and values for all models. """ - return { -# "Reaction Energy Error": reaction_energy_error, - "Forward Barrier Error": forward_barrier_error, - } + metrics_dict = {} + for reaction in REACTIONS: + metrics_dict[f"{reaction} barrier error"] = { + model : forward_barrier_error[model][reaction] for model in MODELS + } + return metrics_dict def test_surface_reaction(metrics: dict[str, dict]) -> None: diff --git a/ml_peg/analysis/nebs/surface_reaction/metrics.yml b/ml_peg/analysis/nebs/surface_reaction/metrics.yml index b9d5159c6..c519b6783 100644 --- a/ml_peg/analysis/nebs/surface_reaction/metrics.yml +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -1,7 +1,19 @@ metrics: - Forward Barrier Error: + desorption_ood_87_9841_0_111-1 barrier error: good: 0.1 bad: 0.8 unit: eV - tooltip: "Forward barrier error" + tooltip: "desorption_ood_87_9841_0_111-1 barrier error" + level_of_theory: RPBE + dissociation_ood_268_6292_46_211-5 barrier error: + good: 0.1 + bad: 0.8 + unit: eV + tooltip: "dissociation_ood_268_6292_46_211-5 barrier error" + level_of_theory: RPBE + transfer_id_601_1482_1_211-5 barrier error: + good: 0.1 + bad: 0.8 + unit: eV + tooltip: "transfer_id_601_1482_1_211-5 barrier error" level_of_theory: RPBE diff --git a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py index 87322801f..3eab24d5a 100644 --- a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py +++ b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py @@ -21,6 +21,11 @@ DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/nebs.html#surface-reactionn" DATA_PATH = APP_ROOT / "data" / "nebs" / "surface_reaction" +REACTIONS = [ + "desorption_ood_87_9841_0_111-1", + "dissociation_ood_268_6292_46_211-5", + "transfer_id_601_1482_1_211-5" +] class SurfaceReactionApp(BaseApp): """Surface reaction benchmark app layout and callbacks.""" @@ -29,14 +34,11 @@ def register_callbacks(self) -> None: """Register callbacks to app.""" scatter_plots = { model: { - "Forward Barrier Error": read_plot( - DATA_PATH / f"figure_{model}_neb_transfer_id_601_1482_1_211-5.json", - id=f"{BENCHMARK_NAME}-{model}-figure-transfer_id_601_1482_1_211-5", - ), -# "Path C error": read_plot( -# DATA_PATH / f"figure_{model}_neb_c.json", -# id=f"{BENCHMARK_NAME}-{model}-figure-c", -# ), + f"{reaction} barrier error": read_plot( + DATA_PATH / f"figure_{model}_neb_{reaction}.json", + id=f"{BENCHMARK_NAME}-{model}-figure-{reaction}" + ) + for reaction in REACTIONS } for model in MODELS } @@ -45,9 +47,9 @@ def register_callbacks(self) -> None: assets_dir = "assets/nebs/surface_reaction" structs = { model: { - "Forward Barrier Error": f"{assets_dir}/{model}/{model}-transfer_id_601_1482_1_211-5.xyz", -# "Path C error": f"{assets_dir}/{model}/{model}-c-neb-band.extxyz", - } + f"{reaction} barrier error": f"{assets_dir}/{model}/{model}-{reaction}.xyz" + for reaction in REACTIONS + } for model in MODELS } @@ -58,11 +60,11 @@ def register_callbacks(self) -> None: ) for model in MODELS: - for path in ("transfer_id_601_1482_1_211-5", ): + for reaction in REACTIONS: struct_from_scatter( - scatter_id=f"{BENCHMARK_NAME}-{model}-figure-{path}", + scatter_id=f"{BENCHMARK_NAME}-{model}-figure-{reaction}", struct_id=f"{BENCHMARK_NAME}-struct-placeholder", - structs=structs[model][f"Forward Barrier Error"], + structs=structs[model][f"{reaction} barrier error"], mode="traj", ) diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 5313ab395..78d8daf22 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -43,7 +43,7 @@ def make_interpolation() -> dict[str, Atoms]: # 'desorption_id_182_8153_14_011-5', # 'desorption_id_181_11171_3_100-1', # 'desorption_id_150_10251_16_211-2', - # 'desorption_ood_87_9841_0_111-1', + 'desorption_ood_87_9841_0_111-1', # 'desorption_id_263_4981_0_211-1', # 'desorption_id_258_8832_5_200-0', # 'desorption_id_15_10898_8_122-6', @@ -57,7 +57,7 @@ def make_interpolation() -> dict[str, Atoms]: # 'dissociation_id_397_164_30_100-0', # 'dissociation_id_181_116_6_111-0', # 'dissociation_ood_205_2717_39_111-5', - # 'dissociation_ood_268_6292_46_211-5', + 'dissociation_ood_268_6292_46_211-5', # 'transfer_ood_578_10006_4_200-1', # 'transfer_ood_594_10582_21_100-2', # 'transfer_id_610_1068_2_100-2', From 575543034626d08f35e30e0f1e670eb7fff167dd Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 5 Feb 2026 17:55:48 +0000 Subject: [PATCH 11/15] fix for multiple reactions --- .../surface_reaction/calc_surface_reaction.py | 96 +++++++++++++++++-- 1 file changed, 89 insertions(+), 7 deletions(-) diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 78d8daf22..5c29b2a08 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -27,6 +27,13 @@ structs = DATA_PATH.glob("*") +REACTIONS = [ + "desorption_ood_87_9841_0_111-1", + "dissociation_ood_268_6292_46_211-5", + "transfer_id_601_1482_1_211-5" +] + + @pytest.fixture(scope="module") def make_interpolation() -> dict[str, Atoms]: """ @@ -70,8 +77,8 @@ def make_interpolation() -> dict[str, Atoms]: 'transfer_id_601_1482_1_211-5'] interpolations = {} - for struct_name in struct_names: - print(f"{struct_name = }") + for reaction in REACTIONS: + print(f"{reaction = }") for model_name, calc in MODELS.items(): print(f"{model_name = }") @@ -79,7 +86,7 @@ def make_interpolation() -> dict[str, Atoms]: # model.device = "cuda" calc = calc.get_calculator() - traj = read(DATA_PATH / f"{struct_name}.xyz", ":") + traj = read(DATA_PATH / f"{reaction}.xyz", ":") initial, final = traj[0], traj[-1] fix_indices = [i for i, tag in enumerate(initial.arrays["tags"]) if tag == 0] @@ -97,15 +104,52 @@ def make_interpolation() -> dict[str, Atoms]: for struct in images: struct.calc = calc - interpolations[f"{struct_name}-{model_name}"] = images + interpolations[f"{reaction}-{model_name}"] = images return interpolations @pytest.mark.slow @pytest.mark.parametrize("model_name", MODELS) -def test_surface_reaction(make_interpolation: dict[str, Atoms], model_name: str) -> None: +def test_surface_reaction1(make_interpolation: dict[str, Atoms], model_name: str) -> None: + """ + Run calculations required for surface reactions with desorption_ood_87_9841_0_111-1. + + Parameters + ---------- + relaxed_structs + Relaxed input structures, indexed by structure name and model name. + model_name + Name of model to use. + """ + + images = make_interpolation[f"desorption_ood_87_9841_0_111-1-{model_name}"] + neb = DyNEB(images, k=1.0, climb=False, method="eb", + allow_shared_calculator=True, scale_fmax=1.0) + opt = BFGS(neb) + conv = opt.run(fmax=0.05+0.4, steps=200) + if conv: + neb.climb = True + conv = opt.run(fmax=0.05, steps=300) + + if conv: + converged = True + else: + converged = False + + for at in neb.images: + at.info["converged"] = converged + at.info["mlip_energy"] = at.get_potential_energy() + at.arrays["mlip_forces"] = at.get_forces() + + OUT_PATH.mkdir(exist_ok=True, parents=True) + write(OUT_PATH / f"desorption_ood_87_9841_0_111-1_{model_name}.xyz", neb.images) + + +@pytest.mark.slow +@pytest.mark.parametrize("model_name", MODELS) +def test_surface_reaction2(make_interpolation: dict[str, Atoms], model_name: str) -> None: """ - Run calculations required for lithium diffusion along path B. + Run calculations required for surface reactions with dissociation_ood_268_6292_46_211-5. Parameters ---------- @@ -114,6 +158,44 @@ def test_surface_reaction(make_interpolation: dict[str, Atoms], model_name: str) model_name Name of model to use. """ + + images = make_interpolation[f"dissociation_ood_268_6292_46_211-5-{model_name}"] + neb = DyNEB(images, k=1.0, climb=False, method="eb", + allow_shared_calculator=True, scale_fmax=1.0) + opt = BFGS(neb) + conv = opt.run(fmax=0.05+0.4, steps=200) + if conv: + neb.climb = True + conv = opt.run(fmax=0.05, steps=300) + + if conv: + converged = True + else: + converged = False + + for at in neb.images: + at.info["converged"] = converged + at.info["mlip_energy"] = at.get_potential_energy() + at.arrays["mlip_forces"] = at.get_forces() + + OUT_PATH.mkdir(exist_ok=True, parents=True) + write(OUT_PATH / f"dissociation_ood_268_6292_46_211-5_{model_name}.xyz", neb.images) + + +@pytest.mark.slow +@pytest.mark.parametrize("model_name", MODELS) +def test_surface_reaction3(make_interpolation: dict[str, Atoms], model_name: str) -> None: + """ + Run calculations required for surface reactions with transfer_id_601_1482_1_211-5. + + Parameters + ---------- + relaxed_structs + Relaxed input structures, indexed by structure name and model name. + model_name + Name of model to use. + """ + images = make_interpolation[f"transfer_id_601_1482_1_211-5-{model_name}"] neb = DyNEB(images, k=1.0, climb=False, method="eb", allow_shared_calculator=True, scale_fmax=1.0) @@ -134,5 +216,5 @@ def test_surface_reaction(make_interpolation: dict[str, Atoms], model_name: str) at.arrays["mlip_forces"] = at.get_forces() OUT_PATH.mkdir(exist_ok=True, parents=True) - write(OUT_PATH / f"{struct_name}_{model_name}.xyz", neb.images) + write(OUT_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", neb.images) From 895d2b00d6fb096b314f707af0eb1b893f1bed44 Mon Sep 17 00:00:00 2001 From: hjung Date: Thu, 5 Feb 2026 18:01:50 +0000 Subject: [PATCH 12/15] change docstring --- .../analyse_surface_reaction.py | 54 +++---------------- .../surface_reaction/app_surface_reaction.py | 2 +- 2 files changed, 9 insertions(+), 47 deletions(-) diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py index 3cdcce014..2e443b35e 100644 --- a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -45,8 +45,8 @@ def plot_nebs(model: str, reaction:str) -> None: ---------- model Name of MLIP. - path - Path "b" or "c" for NEB. + reaction + reaction id for NEB. """ @plot_scatter( @@ -84,45 +84,10 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: plot_neb() -@pytest.fixture -def energies() -> dict[str, list]: - ref_traj = read(DATA_PATH / "transfer_id_601_1482_1_211-5.xyz", ":") - results = {"ref": [at.info["DFT_energy"] for at in ref_traj]} | {mlip: [] for mlip in MODELS} - - for model_name in MODELS: - structs = read(CALC_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", ":") - - results[model_name] = [struct.info["mlip_energy"] for struct in structs] - - return results - - -#@pytest.fixture -#def reaction_energy_error(energies: dict[str, list]) -> dict[str, float]: -# """ -# Get error in path B energy barrier. -# -# Returns -# ------- -# dict[str, float] -# Dictionary of predicted barrier errors for all models. -# """ -## OUT_PATH.mkdir(parents=True, exist_ok=True) -# results = {} -# for model_name in MODELS: -## plot_nebs(model_name, "transfer_id_601_1482_1_211-5") -# -# pred_reaction_energy = energies[model_name][-1] - energies[model_name][0] -# ref_reaction_energy = energies["ref"][-1] - energies["ref"][0] -## pred_barrier = np.max(energy) - energy[0] -# results[model_name] = np.abs(pred_reaction_energy - ref_reaction_energy) -# -# return results - @pytest.fixture def forward_barrier_error() -> dict[str, dict[str, float]]: """ - Get error in path B energy barrier. + Get error in energy barrier for all reactions. Returns ------- @@ -151,18 +116,15 @@ def forward_barrier_error() -> dict[str, dict[str, float]]: thresholds=DEFAULT_THRESHOLDS, ) def metrics( -# reaction_energy_error: dict[str, float], forward_barrier_error: dict[str, float] forward_barrier_error: dict[str, dict[str, float]] ) -> dict[str, dict]: """ - Get all new benchmark metrics. + Get all surface reactions metrics. Parameters ---------- - metric_1 - Metric 1 value for all models. - metric_2 - Metric 2 value for all models. + barriers_errors + activation barriers for all reactions and all models Returns ------- @@ -179,11 +141,11 @@ def metrics( def test_surface_reaction(metrics: dict[str, dict]) -> None: """ - Run OC157 test. + Run surface reaction test. Parameters ---------- metrics - All OC157 metrics. + All surface reaction metrics. """ return diff --git a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py index 3eab24d5a..58644c3ac 100644 --- a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py +++ b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py @@ -75,7 +75,7 @@ def get_app() -> SurfaceReactionApp: Returns ------- - LiDiffusionApp + SurfaceReactionApp Benchmark layout and callback registration. """ return SurfaceReactionApp( From 4bea81080915ced368664a56357f5520bdce51a1 Mon Sep 17 00:00:00 2001 From: hjung Date: Fri, 6 Feb 2026 10:49:53 +0000 Subject: [PATCH 13/15] apply numpydocstr and change summary --- docs/source/user_guide/benchmarks/nebs.rst | 15 +- .../analyse_surface_reaction.py | 42 ++--- .../surface_reaction/app_surface_reaction.py | 17 +- .../surface_reaction/calc_surface_reaction.py | 146 ++++++++++-------- 4 files changed, 119 insertions(+), 101 deletions(-) diff --git a/docs/source/user_guide/benchmarks/nebs.rst b/docs/source/user_guide/benchmarks/nebs.rst index ec9096d22..797239a95 100644 --- a/docs/source/user_guide/benchmarks/nebs.rst +++ b/docs/source/user_guide/benchmarks/nebs.rst @@ -54,22 +54,25 @@ Surface reaction Summary ------- -Performance in running NEB for surface reactions on multiple catalytic surfaces from OC20NEB dataset. +Performance in running NEB for three surface reactions (adsorption/desorption, dissociation, transfer) from OC20NEB dataset. Metrics ------- -1. Convergence +1. Activation barrier error -2. Reaction energy and activation barrier difference compared to DFT reference +Initial and final geometries are from OC20NEB dataset and relaxed with each model with several layers of slab fixed. And interpolation is generated with 10 images including initial and final images. Following NEB setting from original paper, initially it runs without climbing image until fmax=0.45 eV/A or max steps 200 and converts to climbing image mode with fmax=0.05 eV/A or max steps 300. Barrier is measured between the highest energy point and initial image. -3. Sanity of NEB results (in terms of connectivity etc...) +The benchmark includes following reactions: + +- desorption_ood_87_9841_0_111-1 +- dissociation_ood_268_6292_46_211-5 +- transfer_id_601_1482_1_211-5 Computational cost ------------------ -Medium: tests are likely to take several minutes to run on CPU. -Or Long: +Slow: tests are likely to take more than 2 hours to run on single GPU. Data availability ----------------- diff --git a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py index 2e443b35e..064ef8949 100644 --- a/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -3,11 +3,10 @@ from __future__ import annotations from pathlib import Path -from typing import Literal from ase.io import read, write -import pytest import numpy as np +import pytest from ml_peg.analysis.utils.decorators import build_table, plot_scatter from ml_peg.analysis.utils.utils import load_metrics_config @@ -27,17 +26,18 @@ ) REF_VALUES = { - "desorption_ood_87_9841_0_111-1" : 2.061, - "dissociation_ood_268_6292_46_211-5" : 1.505, - "transfer_id_601_1482_1_211-5": 0.868, + "desorption_ood_87_9841_0_111-1": 2.061, + "dissociation_ood_268_6292_46_211-5": 1.505, + "transfer_id_601_1482_1_211-5": 0.868, } REACTIONS = [ "desorption_ood_87_9841_0_111-1", - "dissociation_ood_268_6292_46_211-5", - "transfer_id_601_1482_1_211-5" + "dissociation_ood_268_6292_46_211-5", + "transfer_id_601_1482_1_211-5", ] -def plot_nebs(model: str, reaction:str) -> None: + +def plot_nebs(model: str, reaction: str) -> None: """ Plot NEB paths and save all structure files. @@ -46,7 +46,7 @@ def plot_nebs(model: str, reaction:str) -> None: model Name of MLIP. reaction - reaction id for NEB. + Reaction id for NEB. """ @plot_scatter( @@ -67,7 +67,7 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: """ results = {} structs = read( -# CALC_PATH / f"surface_reaction_{reaction}-{model}.xyz", + # CALC_PATH / f"surface_reaction_{reaction}-{model}.xyz", CALC_PATH / f"{reaction}_{model}.xyz", index=":", ) @@ -85,7 +85,7 @@ def plot_neb() -> dict[str, tuple[list[float], list[float]]]: @pytest.fixture -def forward_barrier_error() -> dict[str, dict[str, float]]: +def barrier_error() -> dict[str, dict[str, float]]: """ Get error in energy barrier for all reactions. @@ -94,7 +94,7 @@ def forward_barrier_error() -> dict[str, dict[str, float]]: dict[str, float] Dictionary of predicted barrier errors for all models. """ -# OUT_PATH.mkdir(parents=True, exist_ok=True) + # OUT_PATH.mkdir(parents=True, exist_ok=True) results = {} for model_name in MODELS: reaction_dict = {} @@ -103,7 +103,9 @@ def forward_barrier_error() -> dict[str, dict[str, float]]: structs = read(CALC_PATH / f"{reaction}_{model_name}.xyz", ":") energies = [struct.info["mlip_energy"] for struct in structs] pred_forward_barrier = np.max(energies) - energies[0] - reaction_dict[reaction] = np.abs(pred_forward_barrier - REF_VALUES[reaction]) + reaction_dict[reaction] = np.abs( + pred_forward_barrier - REF_VALUES[reaction] + ) results[model_name] = reaction_dict return results @@ -113,18 +115,16 @@ def forward_barrier_error() -> dict[str, dict[str, float]]: @build_table( filename=OUT_PATH / "surface_reaction_metrics_table.json", metric_tooltips=DEFAULT_TOOLTIPS, - thresholds=DEFAULT_THRESHOLDS, + thresholds=DEFAULT_THRESHOLDS, ) -def metrics( - forward_barrier_error: dict[str, dict[str, float]] -) -> dict[str, dict]: +def metrics(barrier_error: dict[str, dict[str, float]]) -> dict[str, dict]: """ Get all surface reactions metrics. Parameters ---------- - barriers_errors - activation barriers for all reactions and all models + barrier_error + Activation barriers for all reactions and all models. Returns ------- @@ -134,8 +134,8 @@ def metrics( metrics_dict = {} for reaction in REACTIONS: metrics_dict[f"{reaction} barrier error"] = { - model : forward_barrier_error[model][reaction] for model in MODELS - } + model: barrier_error[model][reaction] for model in MODELS + } return metrics_dict diff --git a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py index 58644c3ac..e31db7473 100644 --- a/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py +++ b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py @@ -18,15 +18,18 @@ # Get all models MODELS = get_model_names(current_models) BENCHMARK_NAME = "Surface reaction" -DOCS_URL = "https://ddmms.github.io/ml-peg/user_guide/benchmarks/nebs.html#surface-reactionn" +DOCS_URL = ( + "https://ddmms.github.io/ml-peg/user_guide/benchmarks/nebs.html#surface-reactionn" +) DATA_PATH = APP_ROOT / "data" / "nebs" / "surface_reaction" REACTIONS = [ "desorption_ood_87_9841_0_111-1", "dissociation_ood_268_6292_46_211-5", - "transfer_id_601_1482_1_211-5" + "transfer_id_601_1482_1_211-5", ] + class SurfaceReactionApp(BaseApp): """Surface reaction benchmark app layout and callbacks.""" @@ -36,8 +39,8 @@ def register_callbacks(self) -> None: model: { f"{reaction} barrier error": read_plot( DATA_PATH / f"figure_{model}_neb_{reaction}.json", - id=f"{BENCHMARK_NAME}-{model}-figure-{reaction}" - ) + id=f"{BENCHMARK_NAME}-{model}-figure-{reaction}", + ) for reaction in REACTIONS } for model in MODELS @@ -47,9 +50,9 @@ def register_callbacks(self) -> None: assets_dir = "assets/nebs/surface_reaction" structs = { model: { - f"{reaction} barrier error": f"{assets_dir}/{model}/{model}-{reaction}.xyz" - for reaction in REACTIONS - } + f"{rxn} barrier error": f"{assets_dir}/{model}/{model}-{rxn}.xyz" + for rxn in REACTIONS + } for model in MODELS } diff --git a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py index 5c29b2a08..192fc5113 100644 --- a/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -2,21 +2,16 @@ from __future__ import annotations -from copy import copy from pathlib import Path -from typing import Any -from ase import units +from ase import Atoms +from ase.constraints import FixAtoms from ase.io import read, write from ase.mep.dyneb import DyNEB -from ase.optimize import BFGS from ase.mep.neb import idpp_interpolate, interpolate -from ase.constraints import FixAtoms - -import numpy as np +from ase.optimize import BFGS import pytest -from ml_peg.calcs.utils.utils import download_s3_data from ml_peg.models.get_models import load_models from ml_peg.models.models import current_models @@ -30,27 +25,12 @@ REACTIONS = [ "desorption_ood_87_9841_0_111-1", "dissociation_ood_268_6292_46_211-5", - "transfer_id_601_1482_1_211-5" -] - - -@pytest.fixture(scope="module") -def make_interpolation() -> dict[str, Atoms]: - """ - Run geometry optimisation on all structures. - - Returns - ------- - dict[str, Atoms] - Relaxed structures indexed by structure name and model name. - """ - struct_names = [ + "transfer_id_601_1482_1_211-5", #'desorption_ood_249_10303_1_111-1', # 'desorption_id_240_3075_0_111-1', # 'desorption_id_182_8153_14_011-5', # 'desorption_id_181_11171_3_100-1', # 'desorption_id_150_10251_16_211-2', - 'desorption_ood_87_9841_0_111-1', # 'desorption_id_263_4981_0_211-1', # 'desorption_id_258_8832_5_200-0', # 'desorption_id_15_10898_8_122-6', @@ -64,7 +44,6 @@ def make_interpolation() -> dict[str, Atoms]: # 'dissociation_id_397_164_30_100-0', # 'dissociation_id_181_116_6_111-0', # 'dissociation_ood_205_2717_39_111-5', - 'dissociation_ood_268_6292_46_211-5', # 'transfer_ood_578_10006_4_200-1', # 'transfer_ood_594_10582_21_100-2', # 'transfer_id_610_1068_2_100-2', @@ -74,31 +53,44 @@ def make_interpolation() -> dict[str, Atoms]: # 'transfer_ood_567_3215_0_111-0', # 'transfer_ood_519_6938_8_200-5', # 'transfer_id_306_9788_21_111-0', - 'transfer_id_601_1482_1_211-5'] +] + + +@pytest.fixture(scope="module") +def make_interpolation() -> dict[str, Atoms]: + """ + Relax initial and final from DFT trajectory and generate IDPP interpolation. + + Returns + ------- + dict[str, Atoms] + Relaxed structures indexed by structure name and model name. + """ interpolations = {} for reaction in REACTIONS: print(f"{reaction = }") for model_name, calc in MODELS.items(): print(f"{model_name = }") - - model = MODELS[model_name] -# model.device = "cuda" + + # model.device = "cuda" calc = calc.get_calculator() - + traj = read(DATA_PATH / f"{reaction}.xyz", ":") initial, final = traj[0], traj[-1] - fix_indices = [i for i, tag in enumerate(initial.arrays["tags"]) if tag == 0] - - for config, struct in zip(["initial", "final"], [initial, final]): + fix_indices = [ + i for i, tag in enumerate(initial.arrays["tags"]) if tag == 0 + ] + + for struct in [initial, final]: struct.calc = calc struct.constraints = [FixAtoms(indices=fix_indices)] opt = BFGS(struct) - conv = opt.run(fmax=0.05, steps=500) - if not conv: - raise - - images = [initial.copy()] + [initial.copy() for _ in range(8)] + [final.copy()] + opt.run(fmax=0.05, steps=1000) + + images = ( + [initial.copy()] + [initial.copy() for _ in range(8)] + [final.copy()] + ) interpolate(images, mic=True, apply_constraint=True) idpp_interpolate(images, mic=True, traj=None, log=None) for struct in images: @@ -110,23 +102,30 @@ def make_interpolation() -> dict[str, Atoms]: @pytest.mark.slow @pytest.mark.parametrize("model_name", MODELS) -def test_surface_reaction1(make_interpolation: dict[str, Atoms], model_name: str) -> None: +def test_surface_reaction1( + make_interpolation: dict[str, Atoms], model_name: str +) -> None: """ Run calculations required for surface reactions with desorption_ood_87_9841_0_111-1. Parameters ---------- - relaxed_structs - Relaxed input structures, indexed by structure name and model name. + make_interpolation + Relax and make interpolation, indexed by reaction name and model name. model_name Name of model to use. """ - images = make_interpolation[f"desorption_ood_87_9841_0_111-1-{model_name}"] - neb = DyNEB(images, k=1.0, climb=False, method="eb", - allow_shared_calculator=True, scale_fmax=1.0) + neb = DyNEB( + images, + k=1.0, + climb=False, + method="eb", + allow_shared_calculator=True, + scale_fmax=1.0, + ) opt = BFGS(neb) - conv = opt.run(fmax=0.05+0.4, steps=200) + conv = opt.run(fmax=0.05 + 0.4, steps=200) if conv: neb.climb = True conv = opt.run(fmax=0.05, steps=300) @@ -140,30 +139,37 @@ def test_surface_reaction1(make_interpolation: dict[str, Atoms], model_name: str at.info["converged"] = converged at.info["mlip_energy"] = at.get_potential_energy() at.arrays["mlip_forces"] = at.get_forces() - - OUT_PATH.mkdir(exist_ok=True, parents=True) + + OUT_PATH.mkdir(exist_ok=True, parents=True) write(OUT_PATH / f"desorption_ood_87_9841_0_111-1_{model_name}.xyz", neb.images) @pytest.mark.slow @pytest.mark.parametrize("model_name", MODELS) -def test_surface_reaction2(make_interpolation: dict[str, Atoms], model_name: str) -> None: +def test_surface_reaction2( + make_interpolation: dict[str, Atoms], model_name: str +) -> None: """ - Run calculations required for surface reactions with dissociation_ood_268_6292_46_211-5. + Run calculations required for surface reactions dissociation_ood_268_6292_46_211-5. Parameters ---------- - relaxed_structs - Relaxed input structures, indexed by structure name and model name. + make_interpolation + Relax and make interpolation, indexed by reaction name and model name. model_name Name of model to use. """ - images = make_interpolation[f"dissociation_ood_268_6292_46_211-5-{model_name}"] - neb = DyNEB(images, k=1.0, climb=False, method="eb", - allow_shared_calculator=True, scale_fmax=1.0) + neb = DyNEB( + images, + k=1.0, + climb=False, + method="eb", + allow_shared_calculator=True, + scale_fmax=1.0, + ) opt = BFGS(neb) - conv = opt.run(fmax=0.05+0.4, steps=200) + conv = opt.run(fmax=0.05 + 0.4, steps=200) if conv: neb.climb = True conv = opt.run(fmax=0.05, steps=300) @@ -177,30 +183,37 @@ def test_surface_reaction2(make_interpolation: dict[str, Atoms], model_name: str at.info["converged"] = converged at.info["mlip_energy"] = at.get_potential_energy() at.arrays["mlip_forces"] = at.get_forces() - - OUT_PATH.mkdir(exist_ok=True, parents=True) + + OUT_PATH.mkdir(exist_ok=True, parents=True) write(OUT_PATH / f"dissociation_ood_268_6292_46_211-5_{model_name}.xyz", neb.images) @pytest.mark.slow @pytest.mark.parametrize("model_name", MODELS) -def test_surface_reaction3(make_interpolation: dict[str, Atoms], model_name: str) -> None: +def test_surface_reaction3( + make_interpolation: dict[str, Atoms], model_name: str +) -> None: """ Run calculations required for surface reactions with transfer_id_601_1482_1_211-5. Parameters ---------- - relaxed_structs - Relaxed input structures, indexed by structure name and model name. + make_interpolation + Relax and make interpolation, indexed by reaction name and model name. model_name Name of model to use. """ - images = make_interpolation[f"transfer_id_601_1482_1_211-5-{model_name}"] - neb = DyNEB(images, k=1.0, climb=False, method="eb", - allow_shared_calculator=True, scale_fmax=1.0) + neb = DyNEB( + images, + k=1.0, + climb=False, + method="eb", + allow_shared_calculator=True, + scale_fmax=1.0, + ) opt = BFGS(neb) - conv = opt.run(fmax=0.05+0.4, steps=200) + conv = opt.run(fmax=0.05 + 0.4, steps=200) if conv: neb.climb = True conv = opt.run(fmax=0.05, steps=300) @@ -214,7 +227,6 @@ def test_surface_reaction3(make_interpolation: dict[str, Atoms], model_name: str at.info["converged"] = converged at.info["mlip_energy"] = at.get_potential_energy() at.arrays["mlip_forces"] = at.get_forces() - - OUT_PATH.mkdir(exist_ok=True, parents=True) - write(OUT_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", neb.images) + OUT_PATH.mkdir(exist_ok=True, parents=True) + write(OUT_PATH / f"transfer_id_601_1482_1_211-5_{model_name}.xyz", neb.images) From 136250b7f9f06fc2aaa0f2d419eb2f50c6bbbe3b Mon Sep 17 00:00:00 2001 From: hjung Date: Fri, 6 Feb 2026 12:19:52 +0000 Subject: [PATCH 14/15] update metric thresholds --- ml_peg/analysis/nebs/surface_reaction/metrics.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/ml_peg/analysis/nebs/surface_reaction/metrics.yml b/ml_peg/analysis/nebs/surface_reaction/metrics.yml index c519b6783..223608015 100644 --- a/ml_peg/analysis/nebs/surface_reaction/metrics.yml +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -1,19 +1,19 @@ metrics: desorption_ood_87_9841_0_111-1 barrier error: good: 0.1 - bad: 0.8 + bad: 0.5 unit: eV tooltip: "desorption_ood_87_9841_0_111-1 barrier error" level_of_theory: RPBE dissociation_ood_268_6292_46_211-5 barrier error: good: 0.1 - bad: 0.8 + bad: 0.5 unit: eV tooltip: "dissociation_ood_268_6292_46_211-5 barrier error" level_of_theory: RPBE transfer_id_601_1482_1_211-5 barrier error: good: 0.1 - bad: 0.8 + bad: 0.5 unit: eV tooltip: "transfer_id_601_1482_1_211-5 barrier error" level_of_theory: RPBE From 3ea9d6a02f06ac0187bc22f324b737618fa8dfbd Mon Sep 17 00:00:00 2001 From: hjung Date: Fri, 6 Feb 2026 12:52:07 +0000 Subject: [PATCH 15/15] remove other dft trajs --- .../data/desorption_id_135_6775_14_222-0.xyz | 870 -------------- .../data/desorption_id_150_10251_16_211-2.xyz | 710 ------------ .../data/desorption_id_153_9859_14_100-0.xyz | 550 --------- .../data/desorption_id_15_10898_8_122-6.xyz | 800 ------------- .../data/desorption_id_181_11171_3_100-1.xyz | 890 -------------- .../data/desorption_id_182_8153_14_011-5.xyz | 870 -------------- .../data/desorption_id_20_6868_18_222-0.xyz | 880 -------------- .../data/desorption_id_240_3075_0_111-1.xyz | 520 --------- .../data/desorption_id_246_8191_5_222-2.xyz | 710 ------------ .../data/desorption_id_258_8832_5_200-0.xyz | 870 -------------- .../data/desorption_id_263_4981_0_211-1.xyz | 1000 ---------------- .../data/desorption_id_26_2520_12_111-2.xyz | 680 ----------- 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ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_446_7900_3_111-3.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz delete mode 100644 ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_91_650_15_100-1.xyz diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz deleted file mode 100644 index eef00aa0e..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_135_6775_14_222-0.xyz +++ /dev/null @@ -1,870 +0,0 @@ -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-711.54537086 energy=-711.54537086 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-711.53035272 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00292800 0.17096900 -1.12396000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00032400 -0.28155800 -0.83671700 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 -0.00147600 0.06595100 0.11034500 0.00000000 -Hf 2.32467476 9.50808468 18.24985681 T 1 0.00088900 0.02242400 0.00180200 0.00088900 0.02242400 0.00180200 0.00000000 -Hf 2.32052908 2.06301645 21.24586123 T 1 0.00179600 0.00354700 0.00785100 0.00179600 0.00354700 0.00785100 0.00000000 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00006600 -0.76493000 0.20143100 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00031600 -0.04188000 -1.62284900 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00010400 -0.02798300 -0.27289800 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00111200 -0.03210900 0.54210500 0.00000000 -Hf 4.63095605 5.87725245 19.83941485 T 1 0.00341900 -0.01109100 -0.00342300 0.00341900 -0.01109100 -0.00342300 0.00000000 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00034300 0.26598400 0.00480200 0.00000000 -Ir 4.63138599 11.03461667 18.44143122 T 1 -0.00437200 0.00161100 0.00978900 -0.00437200 0.00161100 0.00978900 0.00000000 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00019900 1.20849000 2.24932100 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00014200 0.00709000 -0.00372400 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00015200 -0.17258800 -0.05917000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 -0.00256100 -0.14741300 -0.10367700 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.02261200 0.33661300 -0.06231600 0.00000000 -Ir 2.31594165 4.18746039 19.44544533 T 1 0.00216800 -0.00402500 0.00655500 0.00216800 -0.00402500 0.00655500 0.00000000 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00205300 1.14483100 1.84266300 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00267600 0.00826100 0.41048200 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 -0.00134800 0.01408000 0.10304000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00507200 -0.33082200 -0.06934000 0.00000000 -Ir 2.31589671 7.45327110 19.94234757 T 1 0.00121700 -0.00881900 0.00467400 0.00121700 -0.00881900 0.00467400 0.00000000 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00144200 -0.31052900 1.38080700 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00129000 -0.10201400 0.11308100 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00020700 -0.09866100 -0.00372800 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00033300 -0.00343900 0.14072200 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00074300 -0.43268000 -0.16188900 0.00000000 -Ir 4.63028593 0.63819274 20.92505201 T 1 0.00286500 -0.00122100 0.01449500 0.00286500 -0.00122100 0.01449500 0.00000000 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00013500 0.27624800 1.58544500 0.00000000 -Sc 4.63282293 9.01692065 20.48160445 T 1 -0.00016500 0.00706100 0.01095500 -0.00016500 0.00706100 0.01095500 0.00000000 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00030500 0.12689100 -1.39779300 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00008200 -0.27922100 -0.74215600 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00170300 0.01370800 0.01621900 0.00000000 -Sc 4.63075169 2.68356213 19.23177056 T 1 0.00393100 0.00732000 0.00780900 0.00393100 0.00732000 0.00780900 0.00000000 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00261300 0.01682600 -1.29855000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00086800 -0.12283600 -0.37277200 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00997700 0.09171900 0.12117900 0.00000000 -Sc 2.29767981 12.66695680 19.03569624 T 1 0.00071400 -0.01114800 -0.00547700 0.00071400 -0.01114800 -0.00547700 0.00000000 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00399600 -0.60284500 -0.77346000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 -0.00334900 0.17095000 -1.12385000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 -0.00080400 -0.28132400 -0.83824700 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00176400 0.06664600 0.11494100 0.00000000 -Hf 6.93675189 9.50893328 18.24799699 T 1 0.00990200 0.00796300 0.01933200 0.00990200 0.00796300 0.01933200 0.00000000 -Hf 6.94039890 2.06281540 21.24690458 T 1 0.00223200 0.00247600 -0.00512900 0.00223200 0.00247600 -0.00512900 0.00000000 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00045800 -0.75998300 0.19859000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00073300 -0.03943400 -1.61585300 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00025400 -0.05036600 -0.32304800 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00036700 -0.02310400 0.52871200 0.00000000 -Hf 9.26282190 5.86885788 19.83902772 T 1 -0.00591300 -0.01132300 -0.00154900 -0.00591300 -0.01132300 -0.00154900 0.00000000 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 -0.00028700 0.25817400 0.01558100 0.00000000 -Ir 9.26171888 11.01898555 18.42210107 T 1 -0.00234800 -0.00262300 0.00776800 -0.00234800 -0.00262300 0.00776800 0.00000000 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00012100 1.21099900 2.25523400 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00033100 0.00621800 0.00307100 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00042200 -0.16903700 -0.04821900 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00198700 -0.14733700 -0.10330200 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 -0.02258800 0.33898100 -0.06527700 0.00000000 -Ir 6.94637254 4.18817255 19.44589533 T 1 -0.00339200 -0.01034800 0.00450700 -0.00339200 -0.01034800 0.00450700 0.00000000 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00179900 1.14445500 1.84321200 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00235900 0.00788200 0.41045500 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00092800 0.01412400 0.10075700 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 -0.00602500 -0.32808700 -0.06436600 0.00000000 -Ir 6.94791479 7.45308707 19.94293395 T 1 -0.00171000 -0.00368700 -0.00380700 -0.00171000 -0.00368700 -0.00380700 0.00000000 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00071800 -0.31061800 1.38102000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00077400 -0.10203300 0.11348000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00002100 -0.10548100 -0.01894100 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00015500 -0.00692600 0.14290800 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00090600 -0.41060800 -0.06091500 0.00000000 -Ir 9.26123526 0.65334786 20.92396113 T 1 0.00042800 -0.00018600 0.00923000 0.00042800 -0.00018600 0.00923000 0.00000000 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00025400 0.27808500 1.58374200 0.00000000 -Sc 9.26317321 8.99506311 20.40927608 T 1 -0.00283200 0.00205900 0.00676000 -0.00283200 0.00205900 0.00676000 0.00000000 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00079400 0.12143200 -1.39670500 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00046400 -0.28040900 -0.73808000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 -0.00267500 0.02137700 0.01043500 0.00000000 -Sc 9.26205282 2.68384203 19.23353935 T 1 -0.00802200 0.00142800 0.00564200 -0.00802200 0.00142800 0.00564200 0.00000000 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 -0.00306000 0.01684000 -1.29901800 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00132300 -0.12204900 -0.37288800 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 -0.00864700 0.09170400 0.12472200 0.00000000 -Sc 6.96498773 12.66629129 19.03617770 T 1 0.00307800 -0.00406500 -0.00202200 0.00307800 -0.00406500 -0.00202200 0.00000000 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00451200 -0.60301500 -0.77287100 0.00000000 -N 4.73460111 10.43319054 22.41038628 T 2 0.00423100 -0.01662100 -0.00272600 0.00423100 -0.01662100 -0.00272600 0.00000000 -H 5.59350378 10.28017324 22.96501949 T 2 0.00354000 -0.00308500 0.01389600 0.00354000 -0.00308500 0.01389600 0.00000000 -H 3.95089081 10.32130182 23.07579846 T 2 -0.00431700 0.03715900 -0.00421700 -0.00431700 0.03715900 -0.00421700 0.00000000 -O 4.75377201 11.85363196 22.08618187 T 2 0.00922000 -0.01236100 -0.00405400 0.00922000 -0.01236100 -0.00405400 0.00000000 -H 4.69231819 11.87025120 21.08112562 T 2 -0.00972100 0.00334400 -0.00058700 -0.00972100 0.00334400 -0.00058700 0.00000000 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.47804173 energy=-711.47804173 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.32602984 9.50886825 18.25225591 T 1 -0.00265800 -0.00117000 -0.00315300 -0.00265800 -0.00117000 -0.00315300 -Hf 2.31822417 2.06073220 21.24826267 T 1 0.00700400 0.00090300 0.00110300 0.00700400 0.00090300 0.00110300 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63118898 5.88701114 19.83902430 T 1 -0.00111000 -0.00766500 0.00483900 -0.00111000 -0.00766500 0.00483900 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63132028 11.02538390 18.44501685 T 1 -0.00420900 0.01170900 -0.00232800 -0.00420900 0.01170900 -0.00232800 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31613771 4.18627787 19.44695003 T 1 -0.00307700 -0.00082900 0.00439200 -0.00307700 -0.00082900 0.00439200 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31798219 7.45711554 19.94669353 T 1 -0.00357300 -0.00102400 -0.00587200 -0.00357300 -0.00102400 -0.00587200 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63093702 0.63524503 20.93545684 T 1 -0.00105500 0.00861100 -0.00624900 -0.00105500 0.00861100 -0.00624900 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63074233 9.04021835 20.49968788 T 1 0.00022700 -0.00388400 -0.00494100 0.00022700 -0.00388400 -0.00494100 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63092356 2.68406592 19.23695775 T 1 0.00020400 0.00974700 0.00360800 0.00020400 0.00974700 0.00360800 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.30677792 12.66256201 19.03657434 T 1 -0.00611700 0.00436200 -0.00230800 -0.00611700 0.00436200 -0.00230800 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.93540675 9.50817965 18.25182172 T 1 0.00546200 0.00022700 -0.00113800 0.00546200 0.00022700 -0.00113800 -Hf 6.94357925 2.05981567 21.24840771 T 1 -0.00485800 0.00403100 0.00136400 -0.00485800 0.00403100 0.00136400 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00054475 5.87085083 19.83923598 T 1 -0.00108000 -0.00643500 -0.00081200 -0.00108000 -0.00643500 -0.00081200 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26151650 11.01863896 18.42376986 T 1 0.00197300 0.00283200 -0.00186000 0.00197300 0.00283200 -0.00186000 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94597436 4.18596240 19.44719088 T 1 0.00189600 0.00293500 0.00132700 0.00189600 0.00293500 0.00132700 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94552251 7.45649126 19.94697112 T 1 0.00098600 -0.00350500 -0.01082800 0.00098600 -0.00350500 -0.01082800 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26221734 0.64926140 20.92565506 T 1 -0.00215900 -0.00255600 0.00219100 -0.00215900 -0.00255600 0.00219100 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00027900 8.99947547 20.41028171 T 1 0.00049400 -0.00849600 0.01199400 0.00049400 -0.00849600 0.01199400 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00007864 2.68320508 19.23517885 T 1 -0.00044900 0.00488200 0.00303500 -0.00044900 0.00488200 0.00303500 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.95789939 12.66209840 19.03569645 T 1 0.00419400 0.00402800 -0.00082100 0.00419400 0.00402800 -0.00082100 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.68666738 10.08001156 22.70801621 T 2 -0.01433400 -0.01014700 -0.02780600 -0.01433400 -0.01014700 -0.02780600 -H 5.49144640 9.70545388 23.24033226 T 2 -0.01612400 0.00447100 -0.01689500 -0.01612400 0.00447100 -0.01689500 -H 3.85135551 9.85855999 23.27800795 T 2 0.01590000 -0.01906200 -0.02379500 0.01590000 -0.01906200 -0.02379500 -O 4.83204682 11.52667026 22.82225753 T 2 0.00738200 -0.02639000 -0.09405300 0.00738200 -0.02639000 -0.09405300 -H 4.75229364 11.84762991 21.89085121 T 2 0.00925300 -0.01108200 -0.05362300 0.00925300 -0.01108200 -0.05362300 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.30029614 energy=-711.30029614 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.33107045 9.50861397 18.25598000 T 1 -0.00274500 0.00864300 0.00494400 -0.00274500 0.00864300 0.00494400 -Hf 2.31750521 2.06324164 21.24727139 T 1 0.00347100 0.00255800 0.00339300 0.00347100 0.00255800 0.00339300 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63103520 5.90693586 19.84381750 T 1 -0.00082600 0.01001100 0.00166900 -0.00082600 0.01001100 0.00166900 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63123364 11.02241994 18.44453762 T 1 0.00092900 0.00017000 0.00389500 0.00092900 0.00017000 0.00389500 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31390462 4.19202966 19.44783578 T 1 0.00514200 -0.00340900 -0.00052300 0.00514200 -0.00340900 -0.00052300 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.32454418 7.47076479 19.95250110 T 1 0.00292500 -0.00211300 0.00183900 0.00292500 -0.00211300 0.00183900 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63125241 0.64230920 20.93467906 T 1 -0.00089200 -0.00461100 -0.00319000 -0.00089200 -0.00461100 -0.00319000 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63597753 9.08677014 20.54668983 T 1 -0.00015100 0.00783800 0.00349100 -0.00015100 0.00783800 0.00349100 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63116517 2.69271922 19.23917192 T 1 0.00013200 0.00124300 0.00034200 0.00013200 0.00124300 0.00034200 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.30765371 12.66432143 19.03603721 T 1 0.00196200 0.00041000 -0.00447200 0.00196200 0.00041000 -0.00447200 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.93185158 9.50873125 18.25444694 T 1 0.00302400 0.00749100 0.00427200 0.00302400 0.00749100 0.00427200 -Hf 6.94559544 2.06314525 21.24742093 T 1 -0.00674000 0.00349300 0.00299100 -0.00674000 0.00349300 0.00299100 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00021662 5.87776498 19.84073614 T 1 0.00256700 -0.01592900 -0.00449400 0.00256700 -0.01592900 -0.00449400 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26201397 11.01897029 18.42537713 T 1 0.00035700 0.00682200 -0.01144400 0.00035700 0.00682200 -0.01144400 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94888243 4.19188359 19.44768454 T 1 -0.00613400 -0.00423700 -0.00006100 -0.00613400 -0.00423700 -0.00006100 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.93827129 7.46984816 19.95186971 T 1 -0.00430100 0.00281000 0.00453500 -0.00430100 0.00281000 0.00453500 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26198066 0.65004817 20.92525412 T 1 -0.00167600 -0.00107800 0.00586900 -0.00167600 -0.00107800 0.00586900 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00007903 9.00476027 20.41281472 T 1 0.00125500 -0.00512800 0.00410500 0.00125500 -0.00512800 0.00410500 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00043678 2.68684857 19.23506560 T 1 -0.00074000 -0.00088300 0.00242600 -0.00074000 -0.00088300 0.00242600 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.95581368 12.66456585 19.03466639 T 1 -0.00152100 -0.00155500 -0.00225400 -0.00152100 -0.00155500 -0.00225400 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.69819496 10.19974604 22.99518220 T 2 -0.00583800 -0.04367000 -0.10175300 -0.00583800 -0.04367000 -0.10175300 -H 5.49668708 9.78717210 23.50985639 T 2 -0.00774300 -0.03925600 -0.09913300 -0.00774300 -0.03925600 -0.09913300 -H 3.86848417 9.92923271 23.55313871 T 2 -0.00928800 -0.06045600 -0.10133200 -0.00928800 -0.06045600 -0.10133200 -O 4.83740195 11.62774398 23.28867380 T 2 0.00721000 -0.03883800 -0.14508300 0.00721000 -0.03883800 -0.14508300 -H 4.77036863 12.06429273 22.41112860 T 2 -0.00003900 -0.07368100 -0.09276100 -0.00003900 -0.07368100 -0.09276100 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-711.06695725 energy=-711.06695725 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.32892390 9.51000691 18.25516350 T 1 -0.00221500 -0.00061400 0.00155400 -0.00221500 -0.00061400 0.00155400 -Hf 2.31673879 2.06512866 21.24733219 T 1 0.00105000 -0.00296000 -0.00055800 0.00105000 -0.00296000 -0.00055800 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63102919 5.90066006 19.84225227 T 1 -0.00038300 0.00544500 0.00133100 -0.00038300 0.00544500 0.00133100 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63098333 11.01948640 18.44068567 T 1 0.00090800 0.00742400 0.00513800 0.00090800 0.00742400 0.00513800 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31350355 4.19183248 19.44656594 T 1 0.00307400 -0.00089900 -0.00069600 0.00307400 -0.00089900 -0.00069600 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.32538096 7.46859034 19.95052484 T 1 0.00164800 0.00093500 -0.00096800 0.00164800 0.00093500 -0.00096800 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63115364 0.64713214 20.93359268 T 1 -0.00099200 -0.00575600 -0.00394700 -0.00099200 -0.00575600 -0.00394700 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63311131 9.06642315 20.53107132 T 1 0.00292900 0.00983200 0.00775700 0.00292900 0.00983200 0.00775700 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63097307 2.69131175 19.23750780 T 1 -0.00045400 0.00014800 0.00387700 -0.00045400 0.00014800 0.00387700 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31007381 12.66552764 19.03733719 T 1 0.00316300 -0.00065600 -0.00530900 0.00316300 -0.00065600 -0.00530900 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.93335184 9.50960008 18.25448352 T 1 0.00028900 0.00233000 0.00252200 0.00028900 0.00233000 0.00252200 -Hf 6.94531888 2.06511420 21.24745030 T 1 -0.00004700 -0.00414700 -0.00137500 -0.00004700 -0.00414700 -0.00137500 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00071305 5.87513021 19.83983327 T 1 -0.00168300 -0.00500600 -0.00310400 -0.00168300 -0.00500600 -0.00310400 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26183680 11.01978272 18.42575317 T 1 0.00083700 0.00464700 -0.00581400 0.00083700 0.00464700 -0.00581400 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94837685 4.19155306 19.44665499 T 1 -0.00194000 0.00001400 -0.00060500 -0.00194000 0.00001400 -0.00060500 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.93727285 7.46794299 19.95046314 T 1 -0.00122000 0.00150900 -0.00116000 -0.00122000 0.00150900 -0.00116000 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26200742 0.65100357 20.92565934 T 1 -0.00110700 -0.00224700 0.00444100 -0.00110700 -0.00224700 0.00444100 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00009870 9.00085249 20.41471024 T 1 0.00104300 -0.00047000 -0.00032000 0.00104300 -0.00047000 -0.00032000 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26182062 2.68535165 19.23413816 T 1 -0.00073800 0.00298000 0.00440200 -0.00073800 0.00298000 0.00440200 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.95321509 12.66538440 19.03576258 T 1 -0.00395800 -0.00078700 -0.00394600 -0.00395800 -0.00078700 -0.00394600 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.69644814 10.33810285 23.34434876 T 2 -0.00653900 -0.06743000 -0.12696800 -0.00653900 -0.06743000 -0.12696800 -H 5.49349239 9.91548366 23.85174579 T 2 -0.00425400 -0.05099900 -0.09126700 -0.00425400 -0.05099900 -0.09126700 -H 3.86796831 10.05814847 23.89926159 T 2 -0.00238600 -0.04952300 -0.09847100 -0.00238600 -0.04952300 -0.09847100 -O 4.83829222 11.75868185 23.67374102 T 2 0.00196200 -0.02366700 -0.08440600 0.00196200 -0.02366700 -0.08440600 -H 4.79081200 12.20703609 22.80494396 T 2 -0.00547400 -0.05227500 -0.09942000 -0.00547400 -0.05227500 -0.09942000 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.89050934 energy=-710.89050934 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.32410400 9.51029398 18.25167218 T 1 -0.00218800 0.00201100 0.00053800 -0.00218800 0.00201100 0.00053800 -Hf 2.31664084 2.06436746 21.24761705 T 1 -0.00136400 -0.00272900 -0.00103200 -0.00136400 -0.00272900 -0.00103200 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63120538 5.88845449 19.84007711 T 1 -0.00208900 -0.00265100 0.00240700 -0.00208900 -0.00265100 0.00240700 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63123789 11.01925849 18.43566944 T 1 -0.00108500 0.00468900 0.00064000 -0.00108500 0.00468900 0.00064000 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31476713 4.19036740 19.44591843 T 1 -0.00104000 -0.00224000 0.00185100 -0.00104000 -0.00224000 0.00185100 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.32273505 7.46297223 19.94605362 T 1 0.00190800 0.00085400 -0.00271100 0.00190800 0.00085400 -0.00271100 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63122820 0.64791419 20.93208126 T 1 -0.00080800 -0.00687500 -0.00081900 -0.00080800 -0.00687500 -0.00081900 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63107906 9.03740222 20.49189218 T 1 0.00020200 0.00478000 0.00161600 0.00020200 0.00478000 0.00161600 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63122935 2.68785147 19.23631813 T 1 -0.00077900 -0.00105500 0.00362300 -0.00077900 -0.00105500 0.00362300 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31238135 12.66474059 19.03908932 T 1 0.00236400 -0.00125100 -0.00559000 0.00236400 -0.00125100 -0.00559000 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.93774432 9.50994631 18.25180433 T 1 0.00246700 0.00585500 -0.00229700 0.00246700 0.00585500 -0.00229700 -Hf 6.94619288 2.06427352 21.24774173 T 1 -0.00090800 -0.00168800 -0.00102900 -0.00090800 -0.00168800 -0.00102900 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00024553 5.87206661 19.83894643 T 1 0.00040700 -0.00192600 -0.00077000 0.00040700 -0.00192600 -0.00077000 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26188234 11.02024599 18.42624113 T 1 0.00059700 0.00426000 -0.00152500 0.00059700 0.00426000 -0.00152500 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94784422 4.19018133 19.44628843 T 1 0.00059100 -0.00146800 0.00024600 0.00059100 -0.00146800 0.00024600 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.93943153 7.46298860 19.94622611 T 1 -0.00114300 -0.00026800 -0.00055500 -0.00114300 -0.00026800 -0.00055500 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26207537 0.64987239 20.92635251 T 1 -0.00016500 -0.00198700 -0.00041700 -0.00016500 -0.00198700 -0.00041700 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00025688 8.99776536 20.41703655 T 1 0.00271200 0.00278400 -0.00241400 0.00271200 0.00278400 -0.00241400 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26198448 2.68398118 19.23414024 T 1 0.00024800 0.00038900 0.00418300 0.00024800 0.00038900 0.00418300 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.95062669 12.66504457 19.03768817 T 1 -0.00295100 -0.00377900 -0.00445100 -0.00295100 -0.00377900 -0.00445100 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.69490904 10.50829143 23.71054673 T 2 -0.00663600 -0.05510200 -0.10242000 -0.00663600 -0.05510200 -0.10242000 -H 5.49765595 10.08415716 24.20616167 T 2 -0.00734400 -0.04113400 -0.04480200 -0.00734400 -0.04113400 -0.04480200 -H 3.87266276 10.23687298 24.27770532 T 2 0.00590900 -0.03230700 -0.05656900 0.00590900 -0.03230700 -0.05656900 -O 4.84847662 11.93167138 24.02034922 T 2 -0.00514200 -0.01227300 -0.04558800 -0.00514200 -0.01227300 -0.04558800 -H 4.80425543 12.35449077 23.14072621 T 2 -0.00302100 -0.00881800 -0.07628400 -0.00302100 -0.00881800 -0.07628400 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.78410145 energy=-710.78410145 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.32074944 9.51037022 18.24908575 T 1 -0.00053800 0.00316600 -0.00100100 -0.00053800 0.00316600 -0.00100100 -Hf 2.31630439 2.06343899 21.24751387 T 1 -0.00201600 0.00175000 0.00288200 -0.00201600 0.00175000 0.00288200 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63101668 5.87964759 19.83960913 T 1 -0.00051500 -0.00100800 -0.00045900 -0.00051500 -0.00100800 -0.00045900 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63078853 11.02013197 18.43152863 T 1 0.00052300 0.00185800 -0.00165300 0.00052300 0.00185800 -0.00165300 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31492825 4.18927163 19.44568385 T 1 -0.00009700 -0.00360000 0.00141000 -0.00009700 -0.00360000 0.00141000 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.32073880 7.45902223 19.94330385 T 1 -0.00162600 -0.00064500 -0.00241900 -0.00162600 -0.00064500 -0.00241900 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63131899 0.64868010 20.93087053 T 1 -0.00183700 -0.00855800 0.00080500 -0.00183700 -0.00855800 0.00080500 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.62983086 9.01876470 20.46355612 T 1 0.00246500 0.00194900 0.00256500 0.00246500 0.00194900 0.00256500 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082750 2.68508182 19.23539022 T 1 0.00188800 0.00141500 0.00184400 0.00188800 0.00141500 0.00184400 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31368024 12.66390509 19.03979298 T 1 0.00197500 -0.00077600 -0.00330300 0.00197500 -0.00077600 -0.00330300 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94088660 9.51041131 18.24950543 T 1 0.00028900 0.00266900 -0.00015600 0.00028900 0.00266900 -0.00015600 -Hf 6.94627790 2.06448771 21.24739277 T 1 -0.00013400 -0.00313500 0.00102500 -0.00013400 -0.00313500 0.00102500 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00052816 5.87054802 19.83871311 T 1 -0.00209300 -0.00332300 -0.00063200 -0.00209300 -0.00332300 -0.00063200 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26182095 11.02064817 18.42663507 T 1 -0.00062900 0.00243800 -0.00353100 -0.00062900 0.00243800 -0.00353100 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94719758 4.18940601 19.44565590 T 1 -0.00041800 -0.00456700 0.00248900 -0.00041800 -0.00456700 0.00248900 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94157007 7.45860492 19.94339481 T 1 0.00188700 0.00408000 0.00080100 0.00188700 0.00408000 0.00080100 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26199262 0.64944423 20.92600263 T 1 -0.00119800 -0.00559800 0.00278900 -0.00119800 -0.00559800 0.00278900 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00012827 8.99622700 20.41877317 T 1 0.00072700 0.00366800 -0.00422900 0.00072700 0.00366800 -0.00422900 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26195729 2.68306460 19.23429860 T 1 -0.00011200 0.00217200 -0.00036200 -0.00011200 0.00217200 -0.00036200 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94892594 12.66470324 19.03856090 T 1 -0.00187100 -0.00246900 -0.00271900 -0.00187100 -0.00246900 -0.00271900 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.69169758 10.68501231 24.07912734 T 2 -0.00561500 -0.01993700 -0.05188800 -0.00561500 -0.01993700 -0.05188800 -H 5.49824201 10.26729573 24.57351848 T 2 0.00264000 -0.02561000 -0.02305400 0.00264000 -0.02561000 -0.02305400 -H 3.87663533 10.42973384 24.66275246 T 2 -0.00657600 -0.02440500 -0.02952900 -0.00657600 -0.02440500 -0.02952900 -O 4.85357555 12.11608918 24.35345903 T 2 -0.00620100 -0.02439900 -0.01548600 -0.00620100 -0.02439900 -0.01548600 -H 4.81185505 12.50631356 23.45971291 T 2 -0.00038200 0.01868600 -0.05939100 -0.00038200 0.01868600 -0.05939100 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.71947499 energy=-710.71947499 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31903699 9.51111258 18.24728242 T 1 -0.00049200 -0.00197400 0.00281200 -0.00049200 -0.00197400 0.00281200 -Hf 2.31583664 2.06384853 21.24733510 T 1 0.00097200 -0.00124800 0.00304900 0.00097200 -0.00124800 0.00304900 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63112413 5.87507484 19.83856933 T 1 0.00042100 0.00008000 0.00090200 0.00042100 0.00008000 0.00090200 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63109174 11.02034983 18.42994357 T 1 0.00018900 0.00106600 -0.00110000 0.00018900 0.00106600 -0.00110000 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31527981 4.18831136 19.44533003 T 1 0.00002400 -0.00312200 0.00411800 0.00002400 -0.00312200 0.00411800 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31933784 7.45672973 19.94127455 T 1 -0.00146300 -0.00056500 -0.00220900 -0.00146300 -0.00056500 -0.00220900 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63118609 0.64874309 20.92956372 T 1 -0.00156800 -0.00548900 0.00302500 -0.00156800 -0.00548900 0.00302500 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63045734 9.00842865 20.44792582 T 1 -0.00038100 0.00042500 0.00160200 -0.00038100 0.00042500 0.00160200 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63121636 2.68397345 19.23476485 T 1 -0.00022900 -0.00310500 0.00356500 -0.00022900 -0.00310500 0.00356500 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31447285 12.66413684 19.04011857 T 1 0.00241900 -0.00246300 0.00094600 0.00241900 -0.00246300 0.00094600 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94300095 9.51065199 18.24792025 T 1 0.00047300 0.00066600 0.00036800 0.00047300 0.00066600 0.00036800 -Hf 6.94691092 2.06369118 21.24733227 T 1 -0.00235100 -0.00011800 0.00285600 -0.00235100 -0.00011800 0.00285600 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00057644 5.86891126 19.83821431 T 1 -0.00139000 0.00005600 0.00163000 -0.00139000 0.00005600 0.00163000 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26199518 11.02118849 18.42664563 T 1 -0.00045400 -0.00099700 -0.00353200 -0.00045400 -0.00099700 -0.00353200 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94741721 4.18811348 19.44519554 T 1 -0.00094900 -0.00145800 0.00593700 -0.00094900 -0.00145800 0.00593700 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94352111 7.45675219 19.94181376 T 1 0.00022700 0.00082600 -0.00035200 0.00022700 0.00082600 -0.00035200 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26210020 0.64862475 20.92586981 T 1 -0.00149700 -0.00344100 0.00572500 -0.00149700 -0.00344100 0.00572500 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00054480 8.99593123 20.41927499 T 1 0.00091400 0.00269200 0.00065100 0.00091400 0.00269200 0.00065100 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26210714 2.68211149 19.23383980 T 1 -0.00070000 0.00097500 -0.00050000 -0.00070000 0.00097500 -0.00050000 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94813603 12.66406679 19.03897636 T 1 -0.00236400 -0.00189100 0.00160000 -0.00236400 -0.00189100 0.00160000 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.69247848 10.82408103 24.46546492 T 2 -0.02978000 -0.01341000 -0.01305700 -0.02978000 -0.01341000 -0.01305700 -H 5.50428362 10.41107016 24.95602345 T 2 -0.00244000 0.01174300 -0.01701700 -0.00244000 0.01174300 -0.01701700 -H 3.88594410 10.58955065 25.06891360 T 2 -0.00447500 -0.03722300 -0.02392600 -0.00447500 -0.03722300 -0.02392600 -O 4.86253143 12.26190698 24.70027547 T 2 0.01066300 0.00242700 -0.01038200 0.01066300 0.00242700 -0.01038200 -H 4.81333142 12.62257141 23.79484931 T 2 0.00401200 0.02635400 -0.04264800 0.00401200 0.02635400 -0.04264800 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.67898317 energy=-710.67898317 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31716385 9.51137955 18.24682714 T 1 0.00159500 -0.00552900 0.00110700 0.00159500 -0.00552900 0.00110700 -Hf 2.31530077 2.06266674 21.24805286 T 1 0.00059700 0.00176700 0.00067300 0.00059700 0.00176700 0.00067300 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63076951 5.87181421 19.83829405 T 1 -0.00043400 -0.00296100 0.00194800 -0.00043400 -0.00296100 0.00194800 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63018883 11.02049057 18.42965681 T 1 0.00117400 0.00217300 -0.00236200 0.00117400 0.00217300 -0.00236200 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31530039 4.18715572 19.44593425 T 1 -0.00180100 -0.00034400 0.00155900 -0.00180100 -0.00034400 0.00155900 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31710762 7.45502388 19.94086695 T 1 -0.00112700 0.00058000 -0.00554900 -0.00112700 0.00058000 -0.00554900 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63039509 0.64660376 20.92948934 T 1 0.00166100 0.00019700 0.00063100 0.00166100 0.00019700 0.00063100 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.62911094 9.00121127 20.43891679 T 1 0.00091700 0.00022600 0.00065900 0.00091700 0.00022600 0.00065900 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63034679 2.68221391 19.23483488 T 1 0.00306600 -0.00015900 0.00306900 0.00306600 -0.00015900 0.00306900 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31422452 12.66379501 19.04057779 T 1 0.00052500 -0.00241700 -0.00050000 0.00052500 -0.00241700 -0.00050000 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94352835 9.51144221 18.24734456 T 1 0.00018800 -0.00611200 0.00153900 0.00018800 -0.00611200 0.00153900 -Hf 6.94586388 2.06266029 21.24792362 T 1 -0.00092500 0.00132100 -0.00035900 -0.00092500 0.00132100 -0.00035900 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 9.26125827 5.86895772 19.83822726 T 1 -0.00002800 -0.00276500 0.00173700 -0.00002800 -0.00276500 0.00173700 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26131543 11.02119955 18.42644443 T 1 -0.00012700 0.00037400 0.00061300 -0.00012700 0.00037400 0.00061300 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94608676 4.18721006 19.44579877 T 1 0.00052400 -0.00184100 0.00225700 0.00052400 -0.00184100 0.00225700 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94416646 7.45505382 19.94090931 T 1 -0.00092800 0.00347000 -0.00070200 -0.00092800 0.00347000 -0.00070200 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26166080 0.64840433 20.92625083 T 1 -0.00181900 -0.00417600 0.00118500 -0.00181900 -0.00417600 0.00118500 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26156393 8.99574809 20.42023417 T 1 0.00022200 0.00229100 0.00111200 0.00022200 0.00229100 0.00111200 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26173928 2.68224279 19.23453613 T 1 -0.00226500 -0.00060000 -0.00148500 -0.00226500 -0.00060000 -0.00148500 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94693461 12.66381114 19.04007430 T 1 -0.00034800 -0.00157800 0.00076000 -0.00034800 -0.00157800 0.00076000 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.71596998 10.91966946 24.85777978 T 2 -0.01557600 -0.00215200 0.00210200 -0.01557600 -0.00215200 0.00210200 -H 5.52657242 10.48593133 25.33070131 T 2 0.01084600 -0.01853500 -0.02911900 0.01084600 -0.01853500 -0.02911900 -H 3.93967527 10.79984407 25.53168047 T 2 -0.01095900 -0.01553000 -0.01339700 -0.01095900 -0.01553000 -0.01339700 -O 5.02197505 12.35137060 24.95654218 T 2 0.03801700 0.01257000 0.00730700 0.03801700 0.01257000 0.00730700 -H 4.86225496 12.65713715 24.04383257 T 2 0.02228600 0.00183800 -0.03490200 0.02228600 0.00183800 -0.03490200 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-710.65124467 energy=-710.65124467 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.31675517 9.51088636 18.24653153 T 1 0.00094600 -0.00112300 0.00302000 0.00094600 -0.00112300 0.00302000 -Hf 2.31537938 2.06312302 21.24807136 T 1 0.00076500 -0.00404600 -0.00144600 0.00076500 -0.00404600 -0.00144600 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 4.63045111 5.86928364 19.83835467 T 1 0.00091900 -0.00169300 0.00141400 0.00091900 -0.00169300 0.00141400 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63035381 11.02063654 18.42914860 T 1 0.00226300 0.00280100 0.00067400 0.00226300 0.00280100 0.00067400 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31515370 4.18702758 19.44579468 T 1 -0.00162400 -0.00289800 0.00189300 -0.00162400 -0.00289800 0.00189300 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31628381 7.45398100 19.94038864 T 1 -0.00029400 0.00147000 -0.00206500 -0.00029400 0.00147000 -0.00206500 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.63064580 0.64679570 20.92902087 T 1 0.00020800 0.00016200 -0.00046700 0.00020800 0.00016200 -0.00046700 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.62996594 8.99694596 20.43329182 T 1 0.00020400 -0.00326100 -0.00114300 0.00020400 -0.00326100 -0.00114300 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63038492 2.68136849 19.23444318 T 1 0.00223200 0.00052000 0.00309400 0.00223200 0.00052000 0.00309400 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.31417974 12.66357413 19.04025256 T 1 0.00164100 -0.00011900 -0.00102200 0.00164100 -0.00011900 -0.00102200 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.94427207 9.51064237 18.24676387 T 1 0.00061600 0.00143100 0.00250400 0.00061600 0.00143100 0.00250400 -Hf 6.94566799 2.06317263 21.24803606 T 1 0.00116000 -0.00448900 -0.00185700 0.00116000 -0.00448900 -0.00185700 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 9.26128375 5.86782167 19.83834999 T 1 0.00045900 0.00095400 0.00094900 0.00045900 0.00095400 0.00094900 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26144481 11.02106998 18.42669120 T 1 -0.00056000 0.00156900 -0.00275800 -0.00056000 0.00156900 -0.00275800 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94575973 4.18689234 19.44567880 T 1 0.00341600 -0.00364000 0.00263800 0.00341600 -0.00364000 0.00263800 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94453818 7.45391119 19.94040774 T 1 0.00080400 0.00266200 0.00217500 0.00080400 0.00266200 0.00217500 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.26150305 0.64798077 20.92584050 T 1 0.00232700 0.00080600 0.00906800 0.00232700 0.00080600 0.00906800 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26129304 8.99562161 20.42049856 T 1 0.00169800 -0.00159300 0.00122600 0.00169800 -0.00159300 0.00122600 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 9.26154126 2.68117919 19.23414310 T 1 -0.00045800 0.00389000 -0.00033900 -0.00045800 0.00389000 -0.00033900 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.94719673 12.66351062 19.04026247 T 1 -0.00083200 0.00011000 -0.00105800 -0.00083200 0.00011000 -0.00105800 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.71238034 10.92410513 25.24736710 T 2 -0.00630400 -0.01181800 -0.00449500 -0.00630400 -0.01181800 -0.00449500 -H 5.54107987 10.56837528 25.75375716 T 2 -0.00742800 0.00090800 -0.02799200 -0.00742800 0.00090800 -0.02799200 -H 3.94280564 10.84556580 25.93428624 T 2 -0.00365600 -0.00684800 0.00062800 -0.00365600 -0.00684800 0.00062800 -O 4.96441594 12.36874574 25.19195047 T 2 -0.02317200 -0.00512600 -0.00411600 -0.02317200 -0.00512600 -0.00411600 -H 4.80547942 12.56214536 24.24887040 T 2 0.02346800 0.02266300 -0.01574700 0.02346800 0.02266300 -0.01574700 -85 -Lattice="9.2616548538208 0.0 5.671128045048692e-16 -8.422879745629002e-16 13.755606651306152 -1.9453365802764893 0.0 0.0 33.07072067260742" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-710.63590987 energy=-710.63590987 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-710.62001388 pbc="T T T" -Hf 2.31541371 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 0.00001900 0.17065500 -1.12363300 0.00000000 -Hf 2.31541371 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 -0.00085400 -0.28632100 -0.83693900 0.00000000 -Hf 2.31541371 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 -0.00150900 0.06412600 0.11089900 0.00000000 -Hf 2.32145990 9.51061199 18.24715247 T 1 -0.02939500 0.00544600 -0.00406200 -0.02939500 0.00544600 -0.00406200 0.00000000 -Hf 2.31950268 2.06350110 21.24573392 T 1 -0.01703300 -0.00605100 0.00290100 -0.01703300 -0.00605100 0.00290100 0.00000000 -Hf 4.63082743 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00019300 -0.75799900 0.20050100 0.00000000 -Hf 4.63082743 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00027200 -0.03910600 -1.61692800 0.00000000 -Hf 4.63082743 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00051800 -0.04856200 -0.32041800 0.00000000 -Hf 4.63082743 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00080300 -0.04471800 0.54673300 0.00000000 -Hf 4.63161034 5.87290512 19.83986888 T 1 -0.00337200 -0.02404100 -0.00266500 -0.00337200 -0.02404100 -0.00266500 0.00000000 -Ir 0.00000000 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 -0.00006100 0.26634700 0.01173500 0.00000000 -Ir 4.62987515 11.02431990 18.43227815 T 1 0.00213700 -0.01050300 -0.00932200 0.00213700 -0.01050300 -0.00932200 0.00000000 -Ir 4.63082743 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00031100 1.21037400 2.25650100 0.00000000 -Ir 4.63082743 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 0.00004200 0.00447500 0.00117600 0.00000000 -Ir 4.63082743 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 0.00008900 -0.16838000 -0.06110500 0.00000000 -Ir 2.31541371 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 -0.00145500 -0.14717200 -0.10469600 0.00000000 -Ir 2.31541371 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 0.00044500 0.35234200 -0.06846000 0.00000000 -Ir 2.31666932 4.19080975 19.44420935 T 1 -0.00677200 -0.01862700 0.00962600 -0.00677200 -0.01862700 0.00962600 0.00000000 -Ir 2.31541371 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00051500 1.14290400 1.84253700 0.00000000 -Ir 2.31541371 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 0.00024000 0.00826100 0.40544000 0.00000000 -Ir 2.31541371 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 0.00337600 0.00424800 0.09570300 0.00000000 -Ir 2.31541371 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 0.00238800 -0.33054900 -0.06938100 0.00000000 -Ir 2.32045345 7.45606283 19.94014554 T 1 -0.01875700 -0.00025200 0.00154700 -0.01875700 -0.00025200 0.00154700 0.00000000 -Ir 2.31541371 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00037200 -0.31089400 1.37948900 0.00000000 -Ir 2.31541371 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00058900 -0.10288300 0.11192500 0.00000000 -Ir 4.63082743 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00021000 -0.10390200 -0.01269200 0.00000000 -Ir 4.63082743 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00000300 -0.00775100 0.13875000 0.00000000 -Ir 4.63082743 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00199500 -0.40183000 -0.04091400 0.00000000 -Ir 4.63017070 0.64236524 20.92462886 T 1 0.00278600 0.02228400 0.02440200 0.00278600 0.02228400 0.02440200 0.00000000 -Ir 4.63082743 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00022300 0.27732600 1.58502400 0.00000000 -Sc 4.63319167 8.99861751 20.43461537 T 1 -0.00819700 -0.01572800 -0.00133600 -0.00819700 -0.01572800 -0.00133600 0.00000000 -Sc 4.63082743 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00004300 0.11898300 -1.39463700 0.00000000 -Sc 4.63082743 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00039700 -0.28156800 -0.73982500 0.00000000 -Sc -0.00000000 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 -0.00010200 0.01744400 0.01037500 0.00000000 -Sc 4.63134866 2.68224884 19.23106506 T 1 -0.00493200 0.00270300 0.01676800 -0.00493200 0.00270300 0.01676800 0.00000000 -Sc 2.31541371 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 0.00014400 0.02159600 -1.29854700 0.00000000 -Sc 2.31541371 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00093500 -0.12234800 -0.37114800 0.00000000 -Sc 2.31541371 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 -0.00358000 0.09108000 0.11458300 0.00000000 -Sc 2.30749883 12.66318209 19.03873635 T 1 0.01315400 0.00489400 0.00402800 0.01315400 0.00489400 0.00402800 0.00000000 -Sc 2.31541371 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00015900 -0.59784600 -0.77524100 0.00000000 -Hf 6.94624090 4.01205206 12.38530922 F 0 0.00000000 0.00000000 0.00000000 -0.00080900 0.17086100 -1.12377200 0.00000000 -Hf 6.94624090 10.43133545 13.68220043 F 0 0.00000000 0.00000000 0.00000000 0.00024900 -0.28628100 -0.83722000 0.00000000 -Hf 6.94624090 3.09501147 16.92442894 F 0 0.00000000 0.00000000 0.00000000 0.00025400 0.06488600 0.10714400 0.00000000 -Hf 6.94018835 9.51077947 18.24660154 T 1 0.02531200 0.00405100 -0.00825700 0.02531200 0.00405100 -0.00825700 0.00000000 -Hf 6.94104978 2.06286396 21.24613077 T 1 0.01922100 -0.00418700 0.00486700 0.01922100 -0.00418700 0.00486700 0.00000000 -Hf 0.00000000 7.68021393 10.76419544 F 0 0.00000000 0.00000000 0.00000000 -0.00062500 -0.75679200 0.20061100 0.00000000 -Hf 0.00000000 0.34389016 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00053700 -0.03938300 -1.61520400 0.00000000 -Hf 0.00000000 6.76317358 15.30331421 F 0 0.00000000 0.00000000 0.00000000 -0.00031800 -0.04797700 -0.31947500 0.00000000 -Hf -0.00000000 13.18245697 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00027800 -0.02729700 0.54152200 0.00000000 -Hf 9.26127013 5.86774282 19.84096507 T 1 0.00769300 0.01850400 -0.01594600 0.00769300 0.01850400 -0.01594600 0.00000000 -Ir 4.63082743 4.69983244 17.24865150 F 0 0.00000000 0.00000000 0.00000000 0.00002400 0.26223700 0.00747400 0.00000000 -Ir 9.25923980 11.02014049 18.42185241 T 1 0.01475100 -0.00219500 0.02463700 0.01475100 -0.00219500 0.02463700 0.00000000 -Ir -0.00000000 12.95319653 9.46730518 F 0 0.00000000 0.00000000 0.00000000 -0.00051300 1.20938100 2.25714700 0.00000000 -Ir 0.00000000 5.61687279 12.70953274 F 0 0.00000000 0.00000000 0.00000000 -0.00092500 0.00473900 0.00229100 0.00000000 -Ir -0.00000000 12.03615570 14.00642300 F 0 0.00000000 0.00000000 0.00000000 -0.00043200 -0.16760200 -0.06343400 0.00000000 -Ir 6.94624090 5.15835238 14.97909164 F 0 0.00000000 0.00000000 0.00000000 0.00034200 -0.14719900 -0.10482200 0.00000000 -Ir 6.94624090 11.57763577 16.27598190 F 0 0.00000000 0.00000000 0.00000000 -0.00558100 0.35304500 -0.07090300 0.00000000 -Ir 6.94599144 4.19189235 19.44400026 T 1 0.00223100 -0.02185200 0.01089600 0.00223100 -0.02185200 0.01089600 0.00000000 -Ir 6.94624090 6.07539320 10.43997288 F 0 0.00000000 0.00000000 0.00000000 -0.00025500 1.14185200 1.84069100 0.00000000 -Ir 6.94624090 12.49467659 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00095000 0.00808500 0.40525700 0.00000000 -Ir 6.94624090 8.36799431 15.62753677 F 0 0.00000000 0.00000000 0.00000000 -0.00478700 0.00378300 0.09386600 0.00000000 -Ir 6.94624090 1.03167057 18.86976433 F 0 0.00000000 0.00000000 0.00000000 -0.00790600 -0.33076800 -0.07028300 0.00000000 -Ir 6.94434602 7.45591739 19.93999606 T 1 0.00726000 -0.00055400 0.00247900 0.00726000 -0.00055400 0.00247900 0.00000000 -Ir 6.94624090 9.28503513 11.08841896 F 0 0.00000000 0.00000000 0.00000000 -0.00049600 -0.31130500 1.37909700 0.00000000 -Ir 6.94624090 1.94871104 14.33064651 F 0 0.00000000 0.00000000 0.00000000 -0.00034800 -0.10300100 0.11210300 0.00000000 -Ir 0.00000000 8.82651424 13.35797787 F 0 0.00000000 0.00000000 0.00000000 -0.00049200 -0.10569400 -0.01628600 0.00000000 -Ir 0.00000000 1.49019074 16.60020638 F 0 0.00000000 0.00000000 0.00000000 -0.00052100 -0.00660800 0.14038000 0.00000000 -Ir 0.00000000 7.90947390 17.89709663 F 0 0.00000000 0.00000000 0.00000000 0.00155000 -0.41156200 -0.04393700 0.00000000 -Ir 9.26039361 0.65044049 20.92401287 T 1 0.00640200 0.00588900 0.00876400 0.00640200 0.00588900 0.00876400 0.00000000 -Ir 0.00000000 2.40723109 12.06108665 F 0 0.00000000 0.00000000 0.00000000 -0.00069800 0.27818300 1.58461200 0.00000000 -Sc 9.26116415 8.99968700 20.41627400 T 1 0.00266700 -0.01683200 0.01456800 0.00266700 -0.01683200 0.01456800 0.00000000 -Sc -0.00000000 10.88985538 11.41264153 F 0 0.00000000 0.00000000 0.00000000 -0.00087400 0.11841500 -1.39499900 0.00000000 -Sc 0.00000000 3.55353189 14.65486908 F 0 0.00000000 0.00000000 0.00000000 -0.00055700 -0.28234700 -0.73996000 0.00000000 -Sc 4.63082743 9.97281456 15.95176029 F 0 0.00000000 0.00000000 0.00000000 -0.00125200 0.03951600 0.02548600 0.00000000 -Sc 9.26072740 2.68354909 19.23230286 T 1 0.00716400 -0.00450000 0.01996100 0.00716400 -0.00450000 0.01996100 0.00000000 -Sc 6.94624090 7.22169352 13.03375530 F 0 0.00000000 0.00000000 0.00000000 -0.00094900 0.02154300 -1.29962700 0.00000000 -Sc 6.94624090 13.64097691 14.33064651 F 0 0.00000000 0.00000000 0.00000000 0.00030900 -0.12240400 -0.37172300 0.00000000 -Sc 6.94624090 6.30465317 17.57287407 F 0 0.00000000 0.00000000 0.00000000 0.00334500 0.09150800 0.10683200 0.00000000 -Sc 6.95443681 12.66266560 19.03868026 T 1 -0.01931000 0.00650900 0.00578400 -0.01931000 0.00650900 0.00578400 0.00000000 -Sc 6.94624090 0.80241042 11.73686409 F 0 0.00000000 0.00000000 0.00000000 -0.00067700 -0.59788200 -0.77508800 0.00000000 -N 4.73408452 10.83923875 25.35525337 T 2 0.00279800 0.01099500 -0.01374900 0.00279800 0.01099500 -0.01374900 0.00000000 -H 5.58760905 10.71372876 25.92623956 T 2 -0.01076500 -0.02093400 -0.00399300 -0.01076500 -0.02093400 -0.00399300 0.00000000 -H 3.95812995 10.75322729 26.03394779 T 2 0.00247000 -0.01086300 -0.01075000 0.00247000 -0.01086300 -0.01075000 0.00000000 -O 4.75031378 12.27630716 25.05721327 T 2 0.03719300 0.01767300 -0.01781700 0.03719300 0.01767300 -0.01781700 0.00000000 -H 4.69451517 12.27887927 24.08308331 T 2 -0.00563300 0.03590900 0.00208600 -0.00563300 0.03590900 0.00208600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz deleted file mode 100644 index 53f2c5049..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_150_10251_16_211-2.xyz +++ /dev/null @@ -1,710 +0,0 @@ -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-239.78832412 energy=-239.78832412 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-239.81046802 pbc="T T T" -Tl -2.92720039 8.22557584 17.91998053 T 1 0.00279500 0.00264900 -0.00782500 0.00279500 0.00264900 -0.00782500 0.00000000 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.16775800 -0.07802600 -0.07751600 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.15081000 -0.19870200 -0.08738600 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 -0.19025400 0.02331300 0.01467200 0.00000000 -Tl 3.77985813 9.73254593 21.61597772 T 1 0.00916000 0.03082300 0.02139400 0.00916000 0.03082300 0.02139400 0.00000000 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00590000 0.04576500 -0.12486400 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.03439500 -0.18048400 -0.04234900 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.37750000 0.60292000 0.03299700 0.00000000 -Tl 10.24635810 7.91427697 24.36276364 T 1 0.00024200 0.00487100 -0.00112600 0.00024200 0.00487100 -0.00112600 0.00000000 -Tl 3.91607974 5.61105076 21.05349449 T 1 0.00093800 -0.00779500 -0.00202200 0.00093800 -0.00779500 -0.00202200 0.00000000 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.12915000 0.17303900 -0.33801000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 -0.13433600 -0.02249700 0.06732700 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 -0.16382000 0.24571500 0.01733400 0.00000000 -Tl -0.58911060 6.23518219 20.99835344 T 1 -0.00353700 -0.00100900 -0.00792600 -0.00353700 -0.00100900 -0.00792600 0.00000000 -Tl 10.61597552 2.65244210 25.03784707 T 1 0.00259600 -0.00546800 0.00415300 0.00259600 -0.00546800 0.00415300 0.00000000 -Tl 7.96927792 10.99128070 20.85822412 T 1 0.00301200 -0.00726600 -0.00282200 0.00301200 -0.00726600 -0.00282200 0.00000000 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.02718200 -0.06524200 0.07305000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 -0.12678900 -0.31693100 -0.04893600 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 -0.28175800 -0.41620800 0.17732700 0.00000000 -Tl 1.30577286 1.68380332 23.46934876 T 1 -0.00746200 -0.00280700 0.00185200 -0.00746200 -0.00280700 0.00185200 0.00000000 -Ge 12.02503469 10.42001248 22.16329187 T 1 0.00415100 0.01022600 -0.00164700 0.00415100 0.01022600 -0.00164700 0.00000000 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00158700 -0.03764100 -0.47039200 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 -0.14722200 -0.23755900 -0.51314100 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 -0.23316800 1.00347600 -0.47399500 0.00000000 -Ge 5.34688289 1.31749104 24.63640401 T 1 0.02096900 0.00450500 -0.00070000 0.02096900 0.00450500 -0.00070000 0.00000000 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 -0.08720200 0.08252500 -0.00588100 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 -0.02945700 -0.07190900 -0.29469900 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.34603800 0.02493500 0.31491100 0.00000000 -Ge 12.98584434 5.76892226 26.14265805 T 1 0.00201200 -0.01612100 0.00974600 0.00201200 -0.01612100 0.00974600 0.00000000 -Ge 6.99972330 3.40953481 22.80420632 T 1 0.00201600 0.00459900 0.01530200 0.00201600 0.00459900 0.01530200 0.00000000 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.21648800 -0.06808200 0.21323000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.03376800 0.04726300 0.38188200 0.00000000 -Se 1.85840364 8.00811394 21.28838988 T 1 -0.00465700 -0.00826700 -0.00950600 -0.00465700 -0.00826700 -0.00950600 0.00000000 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00970800 0.00338400 0.15039000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.14474400 -0.18797800 0.15241700 0.00000000 -Se 12.44272427 10.28634495 24.47462007 T 1 0.00180900 0.00260400 -0.00756100 0.00180900 0.00260400 -0.00756100 0.00000000 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 -0.21237800 0.22238000 0.04068000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.03644600 0.02067400 -0.10592400 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.15317700 0.11664700 0.08919500 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 -0.42955500 0.09372000 0.09920700 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.09394400 0.13692900 0.04648700 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.38510200 0.11918600 -0.01366500 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.08585500 0.27504300 0.27478900 0.00000000 -Se 9.13551395 0.74435576 27.49982890 T 1 0.01876200 -0.01261200 -0.00202800 0.01876200 -0.01261200 -0.00202800 0.00000000 -Se -1.27683113 11.24807446 19.27682913 T 1 -0.00377100 0.00689600 0.00611200 -0.00377100 0.00689600 0.00611200 0.00000000 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 -0.23354900 -0.21719900 -0.02461900 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 -0.06076200 -0.24663700 -0.09800700 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.03193200 -0.21814700 -0.11961600 0.00000000 -Se 14.36119519 7.44199778 27.01342048 T 1 0.00615600 -0.01856100 0.00205400 0.00615600 -0.01856100 0.00205400 0.00000000 -Se 8.66681708 4.79953548 23.65811239 T 1 -0.00908100 -0.00375900 -0.00012400 -0.00908100 -0.00375900 -0.00012400 0.00000000 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.10639900 0.02252600 -0.07422800 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.20487300 -0.15663700 0.06040500 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 -0.08216400 -0.05126700 0.05336300 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.31683600 -1.02873200 0.36125700 0.00000000 -Se 4.91926460 3.62025096 24.18130774 T 1 -0.00445300 -0.01580500 -0.00818100 -0.00445300 -0.01580500 -0.00818100 0.00000000 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 -0.15353500 0.20631200 -0.06787700 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 -0.25797500 0.15000300 0.17273100 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 -0.09053400 -0.00951300 0.12562700 0.00000000 -Se 11.87900195 4.32637913 27.47998144 T 1 0.01379100 -0.01248700 0.00071400 0.01379100 -0.01248700 0.00071400 0.00000000 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 -0.21675500 0.17170100 0.02700500 0.00000000 -C 5.25779033 0.81957993 27.73620848 T 2 -0.00622200 0.01025400 0.00355600 -0.00622200 0.01025400 0.00355600 0.00000000 -C 4.31708769 1.89482290 28.25403148 T 2 0.00258300 0.00681400 0.01577800 0.00258300 0.00681400 0.01577800 0.00000000 -H -0.20756034 11.38272043 22.09763529 T 2 0.00105500 -0.00757700 -0.00059100 0.00105500 -0.00757700 -0.00059100 0.00000000 -H 5.99137112 0.51161423 28.50002376 T 2 -0.00268900 0.01538400 -0.01926800 -0.00268900 0.01538400 -0.01926800 0.00000000 -H 7.05686409 1.13181751 26.76437110 T 2 0.00777600 0.01952100 -0.01564400 0.00777600 0.01952100 -0.01564400 0.00000000 -H 3.57931624 2.19098022 27.48966427 T 2 0.01876500 -0.00135100 0.01566100 0.01876500 -0.00135100 0.01566100 0.00000000 -H 4.87156097 2.79005974 28.57887453 T 2 -0.00870600 0.00153300 0.00383500 -0.00870600 0.00153300 0.00383500 0.00000000 -H 3.76071706 1.49356263 29.11946501 T 2 -0.00174400 0.01453600 0.00183800 -0.00174400 0.01453600 0.00183800 0.00000000 -O 6.05654863 1.33340601 26.60296891 T 2 0.00535400 0.00760700 0.01979600 0.00535400 0.00760700 0.01979600 0.00000000 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.71264595 energy=-239.71264595 pbc="T T T" -Tl -2.93589260 8.24331020 17.94433905 T 1 0.00050700 0.00394400 -0.00259000 0.00050700 0.00394400 -0.00259000 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.83454183 9.89684762 21.58344900 T 1 -0.01999800 -0.00644600 0.00280100 -0.01999800 -0.00644600 0.00280100 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.25175391 7.91762546 24.35086678 T 1 0.00165300 -0.00047500 0.00167500 0.00165300 -0.00047500 0.00167500 -Tl 3.89941596 5.70435401 21.04279940 T 1 0.00963600 -0.01156000 0.00193200 0.00963600 -0.01156000 0.00193200 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.51835383 6.32843344 20.97448031 T 1 0.00055000 -0.00768100 0.00020600 0.00055000 -0.00768100 0.00020600 -Tl 10.68712156 2.62133438 24.96751879 T 1 0.00525700 0.00283500 0.00690200 0.00525700 0.00283500 0.00690200 -Tl 7.86610711 11.00259806 20.92149781 T 1 -0.00059600 -0.00535700 -0.00711000 -0.00059600 -0.00535700 -0.00711000 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.25652784 1.66642002 23.46637399 T 1 0.01879100 -0.00024000 0.01290400 0.01879100 -0.00024000 0.01290400 -Ge 12.02020613 10.41946482 22.15803814 T 1 -0.00278100 0.00166500 -0.00624200 -0.00278100 0.00166500 -0.00624200 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.37420838 1.41011358 24.70592604 T 1 -0.00193300 -0.00923800 0.04502500 -0.00193300 -0.00923800 0.04502500 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.07222762 5.69367091 26.13307591 T 1 -0.02000100 0.00378700 0.00006400 -0.02000100 0.00378700 0.00006400 -Ge 7.02471956 3.42655520 22.79076297 T 1 0.00141500 -0.03076600 0.03265200 0.00141500 -0.03076600 0.03265200 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.92650801 8.21202634 21.07643102 T 1 -0.01146500 0.01887500 -0.00104000 -0.01146500 0.01887500 -0.00104000 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43651468 10.30288780 24.47653971 T 1 0.00319400 -0.01610100 -0.00314600 0.00319400 -0.01610100 -0.00314600 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.50109346 0.77873590 27.59204277 T 1 -0.04235600 0.02109900 -0.01141800 -0.04235600 0.02109900 -0.01141800 -Se -1.25368365 11.37273343 19.57505180 T 1 0.01704300 -0.00588800 0.02021500 0.01704300 -0.00588800 0.02021500 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.38647917 7.40192172 27.03960949 T 1 0.00022000 -0.01279400 -0.01396900 0.00022000 -0.01279400 -0.01396900 -Se 8.69158756 4.79912783 23.65851367 T 1 0.01020300 -0.00524200 0.00806900 0.01020300 -0.00524200 0.00806900 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94221835 3.67215856 24.14661016 T 1 -0.01393300 0.01717100 0.03314900 -0.01393300 0.01717100 0.03314900 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.09130655 4.13699655 27.44384253 T 1 0.00498400 0.00723300 -0.00516000 0.00498400 0.00723300 -0.00516000 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.33663844 1.18535330 28.07937579 T 2 0.01064900 0.00617700 -0.02528700 0.01064900 0.00617700 -0.02528700 -C 4.44916910 2.25410585 28.70880687 T 2 0.03239500 0.00899800 -0.03958000 0.03239500 0.00899800 -0.03958000 -H 4.73895213 0.31857035 27.74674674 T 2 0.02027400 0.01306500 -0.03983900 0.02027400 0.01306500 -0.03983900 -H 6.09805821 0.83485210 28.79727787 T 2 0.01455500 -0.02203600 -0.05732000 0.01455500 -0.02203600 -0.05732000 -H 7.03528261 1.50834004 27.01389503 T 2 0.01387900 -0.02945200 -0.01366700 0.01387900 -0.02945200 -0.01366700 -H 3.71506026 2.65197088 27.98969593 T 2 0.00516000 -0.01694100 -0.03333800 0.00516000 -0.01694100 -0.03333800 -H 5.03699575 3.09561094 29.11128324 T 2 0.03377100 -0.01142700 -0.04765300 0.03377100 -0.01142700 -0.04765300 -H 3.88525024 1.80194097 29.54628857 T 2 0.03973400 -0.00326600 -0.04899400 0.03973400 -0.00326600 -0.04899400 -O 6.06484652 1.71204190 26.90293912 T 2 0.00257900 -0.02000700 -0.05808200 0.00257900 -0.02000700 -0.05808200 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.55366584 energy=-239.55366584 pbc="T T T" -Tl -2.93495042 8.25258041 17.92011994 T 1 0.00108400 -0.00620400 0.00800500 0.00108400 -0.00620400 0.00800500 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.85186359 9.93796494 21.65141218 T 1 -0.01729400 0.00694300 -0.00258300 -0.01729400 0.00694300 -0.00258300 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.24364985 7.93767158 24.33890502 T 1 -0.00020300 -0.00499500 0.00072700 -0.00020300 -0.00499500 0.00072700 -Tl 3.88205172 5.76175300 21.04442535 T 1 0.00760100 -0.00274000 0.00018900 0.00760100 -0.00274000 0.00018900 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.48563836 6.34006076 20.97879002 T 1 -0.00689300 0.00119700 -0.00331300 -0.00689300 0.00119700 -0.00331300 -Tl 10.69705736 2.70070995 24.98144003 T 1 0.00608400 -0.00350700 0.00930700 0.00608400 -0.00350700 0.00930700 -Tl 7.76164087 11.02218084 20.96800337 T 1 -0.00193900 0.00032500 -0.00394000 -0.00193900 0.00032500 -0.00394000 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.17059173 1.68346947 23.43166755 T 1 0.01503500 -0.00601700 0.00820100 0.01503500 -0.00601700 0.00820100 -Ge 12.01464382 10.41292871 22.15334533 T 1 0.00339200 0.00160900 -0.00542400 0.00339200 0.00160900 -0.00542400 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.30822172 1.38901772 24.56988830 T 1 0.02626400 -0.00545900 0.01317400 0.02626400 -0.00545900 0.01317400 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09290227 5.71303776 26.12835398 T 1 -0.01133100 0.00680700 0.00920000 -0.01133100 0.00680700 0.00920000 -Ge 7.02035734 3.44039907 22.79056844 T 1 -0.00300300 -0.01624200 0.01951900 -0.00300300 -0.01624200 0.01951900 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.92603580 8.31046709 21.09061911 T 1 0.00095900 -0.02705700 -0.01128100 0.00095900 -0.02705700 -0.01128100 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43371557 10.30228114 24.47508967 T 1 0.01379700 -0.00575200 -0.00519400 0.01379700 -0.00575200 -0.00519400 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.77885847 0.69444088 27.69372950 T 1 -0.03160000 0.03565900 -0.00045600 -0.03160000 0.03565900 -0.00045600 -Se -1.27760040 11.34610728 19.55427647 T 1 0.01070800 0.00753300 0.01875400 0.01070800 0.00753300 0.01875400 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.41767408 7.41432436 27.02719227 T 1 -0.00500400 -0.00542000 -0.02120100 -0.00500400 -0.00542000 -0.02120100 -Se 8.64320794 4.83982708 23.69017561 T 1 0.01325800 -0.00940100 0.00936100 0.01325800 -0.00940100 0.00936100 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.90695775 3.66415226 24.12852992 T 1 0.00464100 0.00826900 -0.00140800 0.00464100 0.00826900 -0.00140800 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.11337044 4.16724904 27.45279563 T 1 0.00102500 0.00622300 0.01100600 0.00102500 0.00622300 0.01100600 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.25260121 1.24910730 28.37585240 T 2 -0.01029400 0.00544300 -0.03425900 -0.01029400 0.00544300 -0.03425900 -C 4.28622957 2.27155388 28.97103412 T 2 -0.00845400 -0.02126300 -0.05080300 -0.00845400 -0.02126300 -0.05080300 -H 4.70206033 0.35170496 28.03349156 T 2 0.02402500 0.02315700 -0.02839200 0.02402500 0.02315700 -0.02839200 -H 5.98879354 0.92842238 29.13455806 T 2 0.01633100 -0.02424700 -0.02214400 0.01633100 -0.02424700 -0.02214400 -H 6.93234158 1.63960971 27.36001008 T 2 -0.01165400 -0.00954500 -0.03583100 -0.01165400 -0.00954500 -0.03583100 -H 3.58256385 2.64801104 28.20930877 T 2 0.01678400 -0.02272900 -0.01462900 0.01678400 -0.02272900 -0.01462900 -H 4.81653600 3.13329145 29.40794987 T 2 0.04330900 0.00343200 -0.03110800 0.04330900 0.00343200 -0.03110800 -H 3.69080297 1.79258539 29.77068586 T 2 0.03858900 0.00759000 -0.03513100 0.03858900 0.00759000 -0.03513100 -O 5.97380520 1.81228976 27.23244018 T 2 0.00924300 -0.01891000 -0.04731900 0.00924300 -0.01891000 -0.04731900 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.47612259 energy=-239.47612259 pbc="T T T" -Tl -2.93108757 8.25051115 17.90969369 T 1 0.00298200 -0.00609100 0.00091400 0.00298200 -0.00609100 0.00091400 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.82167267 10.00357545 21.64699169 T 1 0.00293800 0.00050900 0.01897500 0.00293800 0.00050900 0.01897500 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.24902531 7.93519225 24.34418328 T 1 -0.00531300 0.00089600 -0.00356600 -0.00531300 0.00089600 -0.00356600 -Tl 3.88516074 5.80402897 21.04579904 T 1 -0.00148000 -0.01557500 0.00592500 -0.00148000 -0.01557500 0.00592500 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.47878789 6.33941167 20.98940096 T 1 0.00696600 0.00623000 -0.00909200 0.00696600 0.00623000 -0.00909200 -Tl 10.65531877 2.68030184 25.07571976 T 1 0.01330300 -0.00553800 0.00260200 0.01330300 -0.00553800 0.00260200 -Tl 7.77152436 10.99881798 20.96768333 T 1 0.00430700 0.00118000 -0.00419700 0.00430700 0.00118000 -0.00419700 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.13639576 1.69451020 23.43247968 T 1 -0.00061700 -0.00501100 -0.00335900 -0.00061700 -0.00501100 -0.00335900 -Ge 12.01454672 10.41198697 22.15274259 T 1 0.01016100 0.00380400 -0.00167900 0.01016100 0.00380400 -0.00167900 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.25806643 1.37852977 24.42069073 T 1 0.00162300 -0.00921800 0.01340000 0.00162300 -0.00921800 0.01340000 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09796133 5.72914213 26.12610211 T 1 -0.00288300 -0.01151200 0.00035100 -0.00288300 -0.01151200 0.00035100 -Ge 7.02534597 3.45848015 22.78799742 T 1 0.00936600 -0.00727900 -0.00220000 0.00936600 -0.00727900 -0.00220000 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.92579718 8.35806835 21.06843153 T 1 -0.02114900 -0.03037900 -0.01390300 -0.02114900 -0.03037900 -0.01390300 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43772120 10.30353655 24.47434582 T 1 0.00277100 -0.00554900 -0.00587400 0.00277100 -0.00554900 -0.00587400 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.85212338 0.68534839 27.74297248 T 1 -0.02006900 0.01170500 0.01113100 -0.02006900 0.01170500 0.01113100 -Se -1.29551958 11.34485849 19.53618451 T 1 0.01592100 -0.00308600 -0.00323100 0.01592100 -0.00308600 -0.00323100 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.44124149 7.42057752 27.01795304 T 1 -0.01701400 0.00319100 -0.01971800 -0.01701400 0.00319100 -0.01971800 -Se 8.64906694 4.83882771 23.69847371 T 1 -0.00168600 0.00626000 -0.00241200 -0.00168600 0.00626000 -0.00241200 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.89647495 3.67174604 24.11524795 T 1 0.02200800 -0.02934300 -0.00550400 0.02200800 -0.02934300 -0.00550400 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.12831273 4.19549254 27.47087764 T 1 -0.00766800 -0.01302000 0.01245900 -0.00766800 -0.01302000 0.01245900 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.19568501 1.29738551 28.69682656 T 2 -0.00189200 0.00085400 0.00371800 -0.00189200 0.00085400 0.00371800 -C 4.14950534 2.28608653 29.20600671 T 2 0.00973600 0.00820300 -0.01097300 0.00973600 0.00820300 -0.01097300 -H 4.69905666 0.37935660 28.32220590 T 2 0.01812300 -0.00206900 -0.00580900 0.01812300 -0.00206900 -0.00580900 -H 5.87317802 1.00187153 29.52025457 T 2 0.00275700 -0.00958000 -0.00203000 0.00275700 -0.00958000 -0.00203000 -H 6.90736518 1.64584732 27.74335481 T 2 -0.02322300 0.01979600 -0.02086100 -0.02322300 0.01979600 -0.02086100 -H 3.48615781 2.61771999 28.38926297 T 2 0.01210900 -0.01491900 -0.02101300 0.01210900 -0.01491900 -0.02101300 -H 4.62038643 3.17901667 29.65077682 T 2 0.02010500 -0.00971000 -0.02093300 0.02010500 -0.00971000 -0.02093300 -H 3.52165979 1.80411162 29.97750292 T 2 0.01946500 0.00500800 -0.01961400 0.01946500 0.00500800 -0.01961400 -O 5.96794621 1.89165281 27.61939951 T 2 0.03207700 -0.00872200 -0.03051200 0.03207700 -0.00872200 -0.03051200 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.44061376 energy=-239.44061376 pbc="T T T" -Tl -2.93163639 8.24787878 17.89395567 T 1 0.00094000 -0.01139700 0.00472100 0.00094000 -0.01139700 0.00472100 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.82676231 10.02668009 21.65436431 T 1 -0.00414900 0.00277300 0.02787300 -0.00414900 0.00277300 0.02787300 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.24790379 7.93830930 24.34515131 T 1 -0.00857200 -0.00386900 -0.00042600 -0.00857200 -0.00386900 -0.00042600 -Tl 3.88952460 5.82631011 21.04221199 T 1 -0.01723900 -0.02607000 0.01560100 -0.01723900 -0.02607000 0.01560100 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.47075758 6.35675179 20.98812339 T 1 0.00523700 0.00807100 -0.00718100 0.00523700 0.00807100 -0.00718100 -Tl 10.62085470 2.67160619 25.15618374 T 1 0.01437700 -0.00711400 -0.00166600 0.01437700 -0.00711400 -0.00166600 -Tl 7.78744905 10.97784061 20.96379392 T 1 0.00170300 0.01546300 -0.00228800 0.00170300 0.01546300 -0.00228800 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.10466352 1.70162748 23.41767034 T 1 -0.00344600 -0.00119400 -0.00110600 -0.00344600 -0.00119400 -0.00110600 -Ge 12.01469752 10.41133213 22.15191115 T 1 0.00600900 -0.00005000 -0.00503000 0.00600900 -0.00005000 -0.00503000 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.22343742 1.35618579 24.32431534 T 1 -0.00937000 -0.00304000 0.01240900 -0.00937000 -0.00304000 0.01240900 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09745370 5.73225773 26.12596219 T 1 0.00013700 -0.00327700 0.00266000 0.00013700 -0.00327700 0.00266000 -Ge 7.03020188 3.46326669 22.78642896 T 1 -0.00173900 -0.00099400 0.00085200 -0.00173900 -0.00099400 0.00085200 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.93146425 8.39212077 21.04711173 T 1 -0.00022900 -0.01625200 -0.00640000 -0.00022900 -0.01625200 -0.00640000 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43435383 10.29970208 24.47227207 T 1 0.00843300 -0.00157200 -0.00305100 0.00843300 -0.00157200 -0.00305100 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.90899218 0.66109676 27.79429528 T 1 -0.02366100 0.00296400 0.00736800 -0.02366100 0.00296400 0.00736800 -Se -1.31549225 11.32403002 19.47998350 T 1 0.00445500 -0.01350400 0.00070000 0.00445500 -0.01350400 0.00070000 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.44758383 7.42805853 27.00200401 T 1 -0.01396900 0.00825800 -0.01397900 -0.01396900 0.00825800 -0.01397900 -Se 8.64673128 4.84264437 23.70276816 T 1 -0.00799900 0.00151100 -0.01121100 -0.00799900 0.00151100 -0.01121100 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.88558953 3.65745349 24.10200841 T 1 0.02276400 -0.01615100 0.00523900 0.02276400 -0.01615100 0.00523900 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.13035744 4.21885373 27.49732695 T 1 0.00614200 -0.01360700 -0.02131700 0.00614200 -0.01360700 -0.02131700 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.12754914 1.36021493 29.03568847 T 2 0.00138200 0.00573000 0.01326100 0.00138200 0.00573000 0.01326100 -C 4.01907168 2.32229007 29.45298006 T 2 0.00347100 0.00775200 -0.00847700 0.00347100 0.00775200 -0.00847700 -H 4.68679494 0.41370767 28.65759563 T 2 0.01862000 -0.00060600 0.00189800 0.01862000 -0.00060600 0.00189800 -H 5.76250076 1.11073691 29.90798495 T 2 0.00267900 -0.00588600 0.01031100 0.00267900 -0.00588600 0.01031100 -H 6.85181285 1.65906378 28.09502953 T 2 -0.03457500 0.01950000 -0.01906900 -0.03457500 0.01950000 -0.01906900 -H 3.39263350 2.60021215 28.58827591 T 2 0.00929900 -0.01229600 -0.01513600 0.00929900 -0.01229600 -0.01513600 -H 4.43725302 3.24701475 29.88519744 T 2 0.01029700 -0.00529600 -0.00987600 0.01029700 -0.00529600 -0.00987600 -H 3.36652497 1.84844191 30.20808525 T 2 0.01698700 -0.00255600 -0.01617500 0.01698700 -0.00255600 -0.01617500 -O 5.93074728 1.97154425 27.99698539 T 2 0.05014700 -0.00718800 -0.01401400 0.05014700 -0.00718800 -0.01401400 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.41984996 energy=-239.41984996 pbc="T T T" -Tl -2.93079606 8.24115850 17.88368425 T 1 -0.00229600 -0.00889700 0.00770400 -0.00229600 -0.00889700 0.00770400 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.83809240 10.01168714 21.66954172 T 1 -0.01623400 0.01524100 0.02461300 -0.01623400 0.01524100 0.02461300 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.24111567 7.93518699 24.34584065 T 1 -0.00238000 -0.00291500 -0.00081200 -0.00238000 -0.00291500 -0.00081200 -Tl 3.87832264 5.82260884 21.04313134 T 1 -0.00189600 -0.03071600 0.01401200 -0.00189600 -0.03071600 0.01401200 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.46763667 6.36892544 20.98829728 T 1 -0.00006900 0.00110300 -0.00327200 -0.00006900 0.00110300 -0.00327200 -Tl 10.61478186 2.65268326 25.19752194 T 1 0.00206100 -0.00002100 -0.00175700 0.00206100 -0.00002100 -0.00175700 -Tl 7.79852782 10.98057336 20.96619811 T 1 -0.01072400 0.01010400 0.00495600 -0.01072400 0.01010400 0.00495600 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.09798651 1.69837185 23.42072609 T 1 -0.00694900 -0.00140700 -0.00112200 -0.00694900 -0.00140700 -0.00112200 -Ge 12.01531796 10.41070348 22.15329667 T 1 0.00500200 0.00245300 -0.00855000 0.00500200 0.00245300 -0.00855000 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.21083025 1.34878332 24.29223758 T 1 0.00067300 0.00552000 0.01787200 0.00067300 0.00552000 0.01787200 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09531855 5.73622750 26.12649146 T 1 0.00576000 0.00492200 -0.00313400 0.00576000 0.00492200 -0.00313400 -Ge 7.03135019 3.46157574 22.78498648 T 1 -0.00441000 0.00697600 -0.00134200 -0.00441000 0.00697600 -0.00134200 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.93790524 8.38025171 21.04287114 T 1 0.00539700 0.01587100 -0.00892700 0.00539700 0.01587100 -0.00892700 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43627867 10.29740171 24.47293775 T 1 0.00700200 -0.00023900 -0.00550600 0.00700200 -0.00023900 -0.00550600 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.91035695 0.64704446 27.82456368 T 1 -0.00920100 -0.02605800 -0.00531900 -0.00920100 -0.02605800 -0.00531900 -Se -1.31751314 11.32189070 19.49449609 T 1 0.00817600 -0.00690700 -0.00664500 0.00817600 -0.00690700 -0.00664500 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.44932975 7.43599801 26.99038079 T 1 -0.00702100 0.00534800 -0.00675200 -0.00702100 0.00534800 -0.00675200 -Se 8.65108794 4.83308142 23.69987492 T 1 0.00730100 0.01537500 0.00133600 0.00730100 0.01537500 0.00133600 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.88497342 3.65429925 24.10076615 T 1 0.02166200 -0.02937200 0.00510400 0.02166200 -0.02937200 0.00510400 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.12645611 4.23593318 27.51048880 T 1 0.00569500 -0.00997400 -0.01338700 0.00569500 -0.00997400 -0.01338700 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.02949045 1.46007356 29.35324890 T 2 -0.00277000 0.00025700 0.00855500 -0.00277000 0.00025700 0.00855500 -C 3.87341309 2.38125149 29.72800243 T 2 0.00176600 0.00673900 -0.00873900 0.00176600 0.00673900 -0.00873900 -H 4.63680453 0.49711755 28.96239482 T 2 0.01575900 -0.00671400 0.00316000 0.01575900 -0.00671400 0.00316000 -H 5.64172833 1.23584453 30.24975212 T 2 0.00209100 -0.00517700 0.01073000 0.00209100 -0.00517700 0.01073000 -H 6.72443495 1.69875413 28.35219425 T 2 -0.00971000 0.02387200 -0.00558000 -0.00971000 0.02387200 -0.00558000 -H 3.25900062 2.62320961 28.84417272 T 2 0.01204500 -0.00996200 -0.01732600 0.01204500 -0.00996200 -0.01732600 -H 4.24556224 3.32645968 30.15714416 T 2 0.01005000 0.00493900 -0.00404300 0.01005000 0.00493900 -0.00404300 -H 3.22167573 1.89329449 30.47392373 T 2 0.01353100 -0.00877700 -0.01074100 0.01353100 -0.00877700 -0.01074100 -O 5.83902280 2.11070807 28.34701450 T 2 0.02455400 -0.00061500 -0.01327900 0.02455400 -0.00061500 -0.01327900 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.40059646 energy=-239.40059646 pbc="T T T" -Tl -2.93047148 8.24118312 17.88360130 T 1 -0.00650800 -0.00525900 0.00563400 -0.00650800 -0.00525900 0.00563400 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.82939474 10.01985157 21.67629902 T 1 -0.01977300 0.00693000 0.01967900 -0.01977300 0.00693000 0.01967900 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.23590827 7.93229639 24.34469375 T 1 -0.00049000 -0.00114000 -0.00187200 -0.00049000 -0.00114000 -0.00187200 -Tl 3.87385927 5.82173404 21.04434962 T 1 0.00447700 -0.02118200 0.01159300 0.00447700 -0.02118200 0.01159300 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.47643311 6.37689858 20.98341536 T 1 0.00951600 0.00035200 0.00073000 0.00951600 0.00035200 0.00073000 -Tl 10.60766144 2.65013518 25.22225151 T 1 -0.00446200 -0.00458400 -0.01180900 -0.00446200 -0.00458400 -0.01180900 -Tl 7.79493161 10.97859429 20.96990743 T 1 -0.01672300 0.00840100 0.00716100 -0.01672300 0.00840100 0.00716100 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.09495606 1.68743058 23.42193935 T 1 -0.00207900 -0.00057000 0.00239500 -0.00207900 -0.00057000 0.00239500 -Ge 12.01405545 10.41087760 22.15030490 T 1 0.00429400 -0.00326200 0.00347700 0.00429400 -0.00326200 0.00347700 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.21241600 1.34222064 24.29198289 T 1 -0.01068100 -0.00290700 0.01468800 -0.01068100 -0.00290700 0.01468800 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.08956260 5.74449295 26.12600529 T 1 0.00175800 0.00309100 -0.00489400 0.00175800 0.00309100 -0.00489400 -Ge 7.03088152 3.46049561 22.78506892 T 1 -0.00714400 0.01495500 0.00757500 -0.00714400 0.01495500 0.00757500 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.94113799 8.38532783 21.02877845 T 1 -0.00687700 -0.00763100 -0.00759500 -0.00687700 -0.00763100 -0.00759500 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43272223 10.29646834 24.46965001 T 1 0.00579200 -0.00960500 -0.00223100 0.00579200 -0.00960500 -0.00223100 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.90631696 0.64215730 27.84386159 T 1 0.00765800 -0.01190600 -0.01067300 0.00765800 -0.01190600 -0.01067300 -Se -1.30364600 11.31361890 19.52050155 T 1 -0.00922200 -0.01005900 0.00057700 -0.00922200 -0.01005900 0.00057700 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.44297707 7.44335740 26.99017391 T 1 0.00444800 0.01919600 -0.00454400 0.00444800 0.01919600 -0.00454400 -Se 8.65039979 4.83100314 23.70079263 T 1 0.00671800 0.01573500 -0.00365100 0.00671800 0.01573500 -0.00365100 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.88435895 3.64595218 24.10818007 T 1 0.02268200 -0.00691000 -0.01130900 0.02268200 -0.00691000 -0.01130900 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.10771852 4.25622543 27.51285904 T 1 0.01960100 -0.01388700 0.01392300 0.01960100 -0.01388700 0.01392300 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.90227809 1.55061350 29.65305592 T 2 0.00193000 0.00152100 0.00398400 0.00193000 0.00152100 0.00398400 -C 3.74637195 2.46948284 30.03235129 T 2 0.00588200 0.00704100 -0.00443600 0.00588200 0.00704100 -0.00443600 -H 4.51066083 0.58542427 29.26614217 T 2 0.01250400 -0.00165700 0.00079600 0.01250400 -0.00165700 0.00079600 -H 5.52083511 1.32929147 30.54667875 T 2 0.00159900 -0.00039500 0.00703500 0.00159900 -0.00039500 0.00703500 -H 6.56084211 1.74997189 28.58596579 T 2 -0.00172100 0.01540700 0.00187400 -0.00172100 0.01540700 0.00187400 -H 3.12468620 2.70451699 29.15192225 T 2 0.00729300 -0.00897300 -0.01432700 0.00729300 -0.00897300 -0.01432700 -H 4.11971072 3.41812892 30.45295880 T 2 0.00964700 0.00450000 -0.00526200 0.00964700 0.00450000 -0.00526200 -H 3.10361432 1.98409957 30.78736709 T 2 0.00803300 -0.00908800 -0.01089900 0.00803300 -0.00908800 -0.01089900 -O 5.70038844 2.20670294 28.64185482 T 2 0.01362300 0.00294400 -0.00957500 0.01362300 0.00294400 -0.00957500 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.38148693 energy=-239.38148693 pbc="T T T" -Tl -2.93264246 8.24015365 17.88057063 T 1 -0.00338000 -0.00685400 0.00511600 -0.00338000 -0.00685400 0.00511600 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.82402338 10.03138765 21.67810743 T 1 -0.00649600 0.00453800 0.00881400 -0.00649600 0.00453800 0.00881400 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 10.23242849 7.93143763 24.34273511 T 1 0.00480000 0.00040400 -0.00189000 0.00480000 0.00040400 -0.00189000 -Tl 3.87738329 5.81971955 21.04625895 T 1 0.00961200 -0.01450700 0.00444600 0.00961200 -0.01450700 0.00444600 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.46753148 6.39105407 20.98387440 T 1 -0.00508400 -0.00253500 -0.00030000 -0.00508400 -0.00253500 -0.00030000 -Tl 10.60133013 2.65170963 25.22545469 T 1 0.00097400 -0.00469300 -0.00920900 0.00097400 -0.00469300 -0.00920900 -Tl 7.79104871 10.97963719 20.97282172 T 1 -0.01430600 0.00562200 0.00442300 -0.01430600 0.00562200 0.00442300 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.08667925 1.68274068 23.42165595 T 1 -0.00081200 0.00145000 0.00080600 -0.00081200 0.00145000 0.00080600 -Ge 12.01407093 10.41079094 22.14933497 T 1 0.00250900 -0.00375100 0.00128200 0.00250900 -0.00375100 0.00128200 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.20485835 1.32712595 24.27402597 T 1 -0.00196100 -0.00749700 0.01272900 -0.00196100 -0.00749700 0.01272900 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09742342 5.74183957 26.12440716 T 1 -0.00791700 0.00980400 0.00291500 -0.00791700 0.00980400 0.00291500 -Ge 7.02714711 3.46073670 22.78693343 T 1 -0.00557700 0.00758500 -0.00054400 -0.00557700 0.00758500 -0.00054400 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.95197479 8.39697087 20.99835859 T 1 -0.01578800 -0.00012800 0.02541200 -0.01578800 -0.00012800 0.02541200 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43355060 10.29505204 24.46841495 T 1 -0.00233800 -0.00942200 0.00379300 -0.00233800 -0.00942200 0.00379300 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.44185116 7.44791222 26.98950202 T 1 0.01007300 0.00884200 -0.01201900 0.01007300 0.00884200 -0.01201900 -Se 8.64691982 4.83134204 23.70146046 T 1 0.00609800 0.01651500 0.00698500 0.00609800 0.01651500 0.00698500 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.88000221 3.63375422 24.11216640 T 1 0.01907500 -0.00593600 -0.01342100 0.01907500 -0.00593600 -0.01342100 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.12428037 4.24720403 27.51105697 T 1 0.00880600 -0.01648000 0.00151200 0.00880600 -0.01648000 0.00151200 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.75652812 1.63499008 29.94354989 T 2 0.00015600 0.00308100 0.00545500 0.00015600 0.00308100 0.00545500 -C 3.61596959 2.56148067 30.34821634 T 2 0.00178000 0.00595500 -0.00503200 0.00178000 0.00595500 -0.00503200 -H 4.35077941 0.67233925 29.56529687 T 2 0.00756500 -0.00272700 -0.00066000 0.00756500 -0.00272700 -0.00066000 -H 5.39314384 1.40955839 30.82377724 T 2 0.00711000 0.00112000 0.00111200 0.00711000 0.00112000 0.00111200 -H 6.36853879 1.79778841 28.80296680 T 2 -0.00471500 0.01686600 0.00316000 -0.00471500 0.01686600 0.00316000 -H 2.97621542 2.79898293 29.48163766 T 2 0.00383700 -0.00597000 -0.01364100 0.00383700 -0.00597000 -0.01364100 -H 4.00537359 3.50836478 30.75841890 T 2 0.00790100 -0.00030600 -0.00621400 0.00790100 -0.00030600 -0.00621400 -H 2.98775544 2.08156273 31.11862580 T 2 0.00769600 -0.00791300 -0.00850200 0.00769600 -0.00791300 -0.00850200 -O 5.53342629 2.28900715 28.91498669 T 2 0.01682900 0.00253800 -0.00396700 0.01682900 0.00253800 -0.00396700 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-239.36753996 energy=-239.36753996 pbc="T T T" -Tl -2.93418366 8.23747347 17.88219826 T 1 -0.00394200 -0.00222900 0.00839900 -0.00394200 -0.00222900 0.00839900 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl -0.47841315 6.40648367 20.97893375 T 1 0.00057100 -0.00673200 0.00287600 0.00057100 -0.00673200 0.00287600 -Tl 10.59962927 2.65163198 25.21540364 T 1 0.00450400 -0.01146000 -0.00902000 0.00450400 -0.01146000 -0.00902000 -Tl 7.77779769 10.97454988 20.98027601 T 1 -0.00946300 0.01176200 0.00072800 -0.00946300 0.01176200 0.00072800 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 1.07655172 1.68262352 23.41980926 T 1 0.00074600 0.00371400 0.00134700 0.00074600 0.00371400 0.00134700 -Ge 12.01409764 10.41046096 22.14950709 T 1 -0.00066700 -0.00931100 -0.00009600 -0.00066700 -0.00931100 -0.00009600 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.20061971 1.32373958 24.26470691 T 1 0.00264700 -0.00498900 0.01069400 0.00264700 -0.00498900 0.01069400 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 13.09547675 5.73827562 26.12290732 T 1 -0.00197000 -0.00113300 0.00307000 -0.00197000 -0.00113300 0.00307000 -Ge 7.03055559 3.46091395 22.78534032 T 1 -0.01110300 0.00478300 0.01174100 -0.01110300 0.00478300 0.01174100 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.94233234 8.40671434 21.00319827 T 1 -0.00214200 -0.00776400 0.01613800 -0.00214200 -0.00776400 0.01613800 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.43352471 10.29214338 24.46879360 T 1 -0.00151300 -0.00405800 0.00059600 -0.00151300 -0.00405800 0.00059600 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.91799071 0.64566450 27.84848788 T 1 0.01089800 0.00027800 -0.00018300 0.01089800 0.00027800 -0.00018300 -Se -1.30846215 11.29763720 19.51916003 T 1 -0.00539900 -0.00304500 -0.01079300 -0.00539900 -0.00304500 -0.01079300 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 14.42771241 7.44833682 26.99483508 T 1 0.00427600 0.01499800 -0.01251600 0.00427600 0.01499800 -0.01251600 -Se 8.64334526 4.83388059 23.70883133 T 1 0.00429200 0.01707100 -0.01059200 0.00429200 0.01707100 -0.01059200 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.87939414 3.63066053 24.10122157 T 1 0.00747300 -0.00212500 -0.00168400 0.00747300 -0.00212500 -0.00168400 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.14052534 4.22445227 27.50023826 T 1 0.00306500 -0.02296300 0.01661300 0.00306500 -0.02296300 0.01661300 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.61475445 1.71943371 30.23783635 T 2 0.00211800 0.00011300 -0.00015500 0.00211800 0.00011300 -0.00015500 -C 3.49858750 2.65977925 30.67592824 T 2 0.00165600 0.00053200 -0.00520800 0.00165600 0.00053200 -0.00520800 -H 4.18643680 0.76594565 29.86106560 T 2 0.00539700 0.00129700 0.00115600 0.00539700 0.00129700 0.00115600 -H 5.26916769 1.47711596 31.10064712 T 2 0.00446600 0.00228100 0.00255800 0.00446600 0.00228100 0.00255800 -H 6.18288229 1.85122447 29.03480530 T 2 0.00502900 0.00533300 0.00085900 0.00502900 0.00533300 0.00085900 -H 2.84410617 2.91434064 29.82523452 T 2 0.00414300 -0.00425400 -0.00690500 0.00414300 -0.00425400 -0.00690500 -H 3.91305573 3.59645178 31.08480759 T 2 0.00295900 0.00255500 -0.00347100 0.00295900 0.00255500 -0.00347100 -H 2.88069668 2.18232583 31.45598673 T 2 0.00511900 -0.00206600 -0.00397300 0.00511900 -0.00206600 -0.00397300 -O 5.37561298 2.37268391 29.19711033 T 2 -0.00039200 0.00243200 -0.00739300 -0.00039200 0.00243200 -0.00739300 -69 -Lattice="17.774307250976562 7.434862928864551e-16 6.07102632522583 -4.917368412017822 11.453399658203125 -5.287814617156982 -0.0 4.868287983026201e-15 39.752586364746094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-239.34226021 energy=-239.34226021 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-239.36334976 pbc="T T T" -Tl -2.93275052 8.22222047 17.91839802 T 1 0.00022400 0.00188300 -0.00547900 0.00022400 0.00188300 -0.00547900 0.00000000 -Tl 8.86690998 5.78991842 20.67683220 F 0 0.00000000 0.00000000 0.00000000 0.17913800 0.02264800 -0.09587000 0.00000000 -Tl 2.74066043 3.49923825 17.31835556 F 0 0.00000000 0.00000000 0.00000000 0.15357200 -0.20241700 -0.07846600 0.00000000 -Tl 14.38871861 1.20855832 20.03090477 F 0 0.00000000 0.00000000 0.00000000 -0.17781700 -0.01399000 0.05777500 0.00000000 -Tl 3.67026968 10.02389185 21.78963815 T 1 0.03481900 -0.00311300 -0.01830700 0.03481900 -0.00311300 -0.01830700 0.00000000 -Tl 15.63808823 3.37280154 23.68045807 F 0 0.00000000 0.00000000 0.00000000 -0.01629800 0.00748400 -0.12690700 0.00000000 -Tl 9.51183891 1.08212161 20.32198143 F 0 0.00000000 0.00000000 0.00000000 0.07151600 -0.20473700 -0.04925200 0.00000000 -Tl -1.53177941 10.24484158 11.67569065 F 0 0.00000000 0.00000000 0.00000000 0.37045600 0.60013500 0.03118900 0.00000000 -Tl 10.21906072 7.93896771 24.32643764 T 1 0.00106300 0.00039100 0.00258400 0.00106300 0.00039100 0.00258400 0.00000000 -Tl 3.90667813 5.77819820 21.06488404 T 1 0.01039800 0.01784500 -0.01247200 0.01039800 0.01784500 -0.01247200 0.00000000 -Tl 4.93683577 0.50974798 20.73447990 F 0 0.00000000 0.00000000 0.00000000 0.09305600 0.21381500 -0.53233900 0.00000000 -Tl 11.66752529 9.67246819 18.15921593 F 0 0.00000000 0.00000000 0.00000000 -0.19693200 0.00226500 0.06502400 0.00000000 -Tl 5.54127598 7.38178778 14.80073833 F 0 0.00000000 0.00000000 0.00000000 -0.13931200 0.25595400 0.01523100 0.00000000 -Tl -0.53115630 6.32850687 20.97861701 T 1 -0.01505300 0.01231300 0.00150500 -0.01505300 0.01231300 0.00150500 0.00000000 -Tl 10.59376243 2.64996010 25.14699620 T 1 -0.00890000 0.00472800 -0.00200800 -0.00890000 0.00472800 -0.00200800 0.00000000 -Tl 7.66166272 10.97682133 21.01421073 T 1 0.02459300 -0.00882400 -0.01143900 0.02459300 -0.00882400 -0.01143900 0.00000000 -Tl 1.79385424 8.65297222 17.55178452 F 0 0.00000000 0.00000000 0.00000000 0.08185800 -0.07103700 0.07693600 0.00000000 -Tl 13.44191265 6.36229181 20.26433372 F 0 0.00000000 0.00000000 0.00000000 -0.13917800 -0.30434000 -0.05488500 0.00000000 -Tl 7.31566334 4.07161188 16.90585709 F 0 0.00000000 0.00000000 0.00000000 -0.27821700 -0.40653100 0.16318000 0.00000000 -Tl 1.05516443 1.67376774 23.41636478 T 1 0.00608300 0.00208800 0.00079600 0.00608300 0.00208800 0.00079600 0.00000000 -Ge 12.01446780 10.40815137 22.14989481 T 1 -0.01471100 -0.03434000 0.00246800 -0.01471100 -0.03434000 0.00246800 0.00000000 -Ge 5.92448187 8.10485840 18.83049202 F 0 0.00000000 0.00000000 0.00000000 0.07085900 -0.02918300 -0.17854300 0.00000000 -Ge -0.20176780 5.81417894 15.47201538 F 0 0.00000000 0.00000000 0.00000000 -0.15947800 -0.23923000 -0.55023300 0.00000000 -Ge 11.44629097 3.52349877 18.18456459 F 0 0.00000000 0.00000000 0.00000000 -0.22753400 1.03581400 -0.43165300 0.00000000 -Ge 5.20312063 1.32794222 24.27967789 T 1 0.03587300 -0.02787100 -0.01634700 0.03587300 -0.02787100 -0.01634700 0.00000000 -Ge 0.80620825 1.05786121 19.45577240 F 0 0.00000000 0.00000000 0.00000000 -0.03906000 0.08935300 -0.01345000 0.00000000 -Ge 7.53689814 10.22058105 16.88050652 F 0 0.00000000 0.00000000 0.00000000 0.10786800 0.02885900 -0.23488500 0.00000000 -Ge 1.41064870 7.92990112 13.52202988 F 0 0.00000000 0.00000000 0.00000000 0.34722900 0.03015900 0.30553600 0.00000000 -Ge 13.02081952 5.73729046 26.13338947 T 1 0.00539500 0.01330700 0.03108600 0.00539500 0.01330700 0.03108600 0.00000000 -Ge 7.02746431 3.45521092 22.78692114 T 1 0.00808500 -0.00189200 -0.02795800 0.00808500 -0.00189200 -0.02795800 0.00000000 -Se 0.42907968 1.16576934 17.10550308 F 0 0.00000000 0.00000000 0.00000000 0.21779200 -0.06449600 0.22994600 0.00000000 -Se 7.15976954 10.32848930 14.53023911 F 0 0.00000000 0.00000000 0.00000000 -0.02064700 0.03489800 0.35405000 0.00000000 -Se 1.87901060 8.29298475 21.18488411 T 1 0.00014600 -0.00201000 -0.01229900 0.00014600 -0.00201000 -0.01229900 0.00000000 -Se 12.68157864 5.74712944 23.82245827 F 0 0.00000000 0.00000000 0.00000000 0.01295900 0.00285800 0.17065300 0.00000000 -Se 6.55532932 3.45644927 20.46398163 F 0 0.00000000 0.00000000 0.00000000 0.09005000 -0.20171600 0.15781600 0.00000000 -Se 12.43829712 10.28175617 24.47137928 T 1 -0.00194600 0.01568400 -0.02359800 -0.00194600 0.01568400 -0.02359800 0.00000000 -Se 6.30161047 7.99695063 21.18075943 F 0 0.00000000 0.00000000 0.00000000 -0.19189900 0.04986000 -0.13102200 0.00000000 -Se 0.17536078 5.70627069 17.82228279 F 0 0.00000000 0.00000000 0.00000000 0.04695800 0.03023500 -0.06088100 0.00000000 -Se 11.82341957 3.41559052 20.53483200 F 0 0.00000000 0.00000000 0.00000000 0.13126800 0.10809000 0.06298100 0.00000000 -Se 5.69716978 1.12491059 17.17635536 F 0 0.00000000 0.00000000 0.00000000 -0.43860000 0.08853300 0.17106800 0.00000000 -Se 10.41828632 8.89189625 21.30097961 F 0 0.00000000 0.00000000 0.00000000 0.11146700 0.08309900 0.06091100 0.00000000 -Se 4.29203749 6.60121632 17.94250107 F 0 0.00000000 0.00000000 0.00000000 0.32792600 0.09765800 -0.03691900 0.00000000 -Se -1.83421206 4.31053638 14.58402443 F 0 0.00000000 0.00000000 0.00000000 0.11336000 0.29244100 0.29246200 0.00000000 -Se 9.83934317 0.62538457 27.84322540 T 1 0.00753900 0.00579500 0.00241500 0.00753900 0.00579500 0.00241500 0.00000000 -Se -1.29208256 11.29534730 19.54223272 T 1 -0.01033600 -0.00001300 -0.00226800 -0.01033600 -0.00001300 -0.00226800 0.00000000 -Se 2.43865252 2.56150365 20.34376335 F 0 0.00000000 0.00000000 0.00000000 -0.23623900 -0.22899900 0.00795700 0.00000000 -Se 14.08671093 0.27082378 23.05631256 F 0 0.00000000 0.00000000 0.00000000 -0.07210100 -0.26225200 -0.21435900 0.00000000 -Se 3.04309297 9.43354321 14.41002083 F 0 0.00000000 0.00000000 0.00000000 0.02265200 -0.20654400 -0.11832200 0.00000000 -Se 14.38522382 7.41827199 27.02265897 T 1 0.00891100 -0.03810600 -0.00192000 0.00891100 -0.03810600 -0.00192000 0.00000000 -Se 8.64567177 4.82614848 23.70627475 T 1 0.01426300 0.01720000 0.01333900 0.01426300 0.01720000 0.01333900 0.00000000 -Se 16.48799896 1.29324365 26.84214211 F 0 0.00000000 0.00000000 0.00000000 0.16127100 0.02991800 -0.03775000 0.00000000 -Se 5.44438124 10.45596313 18.19585037 F 0 0.00000000 0.00000000 0.00000000 0.15503100 -0.12582500 0.05135700 0.00000000 -Se -0.68186843 8.16528320 14.83737278 F 0 0.00000000 0.00000000 0.00000000 -0.08674700 -0.04257400 0.05414600 0.00000000 -Se 10.96619034 5.87460375 17.54992294 F 0 0.00000000 0.00000000 0.00000000 0.31410000 -1.05256900 0.35076300 0.00000000 -Se 4.88199023 3.63228431 24.10347592 T 1 -0.01721000 0.03543900 0.00864400 -0.01721000 0.03543900 0.00864400 0.00000000 -Se -3.63105965 10.16015625 14.80259991 F 0 0.00000000 0.00000000 0.00000000 -0.13357900 0.22441500 -0.06043600 0.00000000 -Se 8.01699924 7.86947632 17.51515007 F 0 0.00000000 0.00000000 0.00000000 -0.28568000 0.14440200 0.11048800 0.00000000 -Se 1.89074934 5.57879639 14.15667248 F 0 0.00000000 0.00000000 0.00000000 -0.09204200 -0.01186500 0.13392100 0.00000000 -Se 11.95434442 4.27818085 27.49235559 T 1 0.01059000 0.00640500 -0.00272100 0.01059000 0.00640500 -0.00272100 0.00000000 -Se 7.41255856 0.99743629 23.44889069 F 0 0.00000000 0.00000000 0.00000000 -0.37191800 0.16020300 0.16430600 0.00000000 -C 4.42421814 1.71633275 30.46203623 T 2 0.02568400 0.00181600 -0.01864400 0.02568400 0.00181600 -0.01864400 0.00000000 -C 3.39256119 2.72579856 30.94870199 T 2 0.00773600 -0.01037200 -0.00341700 0.00773600 -0.01037200 -0.00341700 0.00000000 -H 3.91877194 0.79725190 30.09434425 T 2 0.01129700 0.01404700 0.00177800 0.01129700 0.01404700 0.00177800 0.00000000 -H 5.09471266 1.42115875 31.29610379 T 2 -0.00328200 0.00856800 -0.00265200 -0.00328200 0.00856800 -0.00265200 0.00000000 -H 5.93918223 1.74973238 29.18438208 T 2 -0.00632200 0.01354700 0.00953000 -0.00632200 0.01354700 0.00953000 0.00000000 -H 2.72262901 3.02684986 30.12618057 T 2 -0.00541400 0.00217100 -0.01051700 -0.00541400 0.00217100 -0.01051700 0.00000000 -H 3.88523384 3.63047194 31.34210182 T 2 0.00266800 0.00416300 -0.00021300 0.00266800 0.00416300 -0.00021300 0.00000000 -H 2.77788361 2.28541603 31.75189671 T 2 -0.00860400 -0.00402300 0.01029000 -0.00860400 -0.00402300 0.01029000 0.00000000 -O 5.18631302 2.33083951 29.39757351 T 2 -0.00070100 -0.01161700 0.00629700 -0.00070100 -0.01161700 0.00629700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz deleted file mode 100644 index e401ffec0..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_153_9859_14_100-0.xyz +++ /dev/null @@ -1,550 +0,0 @@ -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-245.07056588 energy=-245.07056588 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-245.0783678 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.02351200 0.02097400 0.99389200 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00503300 0.18056000 0.00870200 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00335300 -0.16925800 -0.09553800 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00513100 0.07302200 -0.13336500 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00051700 0.25367000 -0.15648600 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.13266700 0.00354500 -0.15180900 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.11293100 0.01654200 -0.07423600 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00075700 -0.38109600 -0.31162300 0.00000000 -Nb 0.01106920 2.20120869 16.45409455 T 1 -0.01817900 -0.03317300 -0.03201900 -0.01817900 -0.03317300 -0.03201900 0.00000000 -Nb 1.92657089 6.53534042 18.32479678 T 1 -0.00632600 -0.01900300 0.03487800 -0.00632600 -0.01900300 0.03487800 0.00000000 -Al 1.93773781 2.75712671 18.37080434 T 1 -0.00312500 0.02488300 0.02432000 -0.00312500 0.02488300 0.02432000 0.00000000 -Al 0.00554745 6.61174483 16.39365571 T 1 -0.00245000 -0.00440800 0.00953000 -0.00245000 -0.00440800 0.00953000 0.00000000 -Al 1.93133999 0.07213656 16.56886289 T 1 0.00283100 -0.01496400 0.01940900 0.00283100 -0.01496400 0.01940900 0.00000000 -Ga 11.45235489 4.49110280 18.45038476 T 1 0.00428000 0.01874000 0.02115700 0.00428000 0.01874000 0.02115700 0.00000000 -Ga 11.50455005 8.63771305 18.36803619 T 1 -0.00761100 -0.00316200 -0.00170700 -0.00761100 -0.00316200 -0.00170700 0.00000000 -Ga 1.92934392 4.44949445 16.37509108 T 1 0.00587400 -0.01307100 0.02078900 0.00587400 -0.01307100 0.02078900 0.00000000 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.02192000 0.02111200 0.98937700 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.08030800 0.03656600 -0.01184600 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.03281000 -0.03226000 -0.13817100 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00549700 0.07615500 -0.13158700 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01867200 0.25173400 -0.18382000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.13962700 0.00242800 -0.14352100 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.11909400 0.00612000 -0.07651800 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00895600 -0.37354600 -0.27094400 0.00000000 -Nb 3.85526139 2.19479167 16.45083926 T 1 -0.00659800 0.01327800 -0.02314700 -0.00659800 0.01327800 -0.02314700 0.00000000 -Nb 5.83003545 6.56022478 18.20904447 T 1 0.00072500 -0.01292900 0.01090200 0.00072500 -0.01292900 0.01090200 0.00000000 -Al 5.77897094 2.01858355 18.39580560 T 1 0.02813100 0.02370600 0.00453400 0.02813100 0.02370600 0.00453400 0.00000000 -Al 3.85434722 6.60688657 16.39668143 T 1 0.01740000 -0.00330800 -0.00297500 0.01740000 -0.00330800 -0.00297500 0.00000000 -Al 5.80694865 8.75752932 16.42847981 T 1 0.00997800 -0.00509000 0.00056600 0.00997800 -0.00509000 0.00056600 0.00000000 -Ga 3.99783457 4.49385223 18.45019385 T 1 -0.01014900 0.01263100 0.00851900 -0.01014900 0.01263100 0.00851900 0.00000000 -Ga 3.93521859 8.62975859 18.37577698 T 1 -0.00126900 -0.02471200 -0.01593000 -0.00126900 -0.02471200 -0.01593000 0.00000000 -Ga 5.80396564 4.31139783 16.47314851 T 1 -0.01248800 0.04220700 0.00731100 -0.01248800 0.04220700 0.00731100 0.00000000 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00009600 0.01575100 0.98476400 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.07788700 0.05281900 -0.02871600 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.04483500 -0.03515400 -0.12531100 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00081600 0.11014300 -0.13770500 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01823700 0.25105500 -0.18083700 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.00422100 -0.05405200 -0.16115200 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01012100 0.00982800 -0.21182200 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00724900 -0.37354000 -0.27356600 0.00000000 -Nb 7.72333572 2.18011327 16.44364121 T 1 -0.00390900 -0.01034600 -0.01546100 -0.00390900 -0.01034600 -0.01546100 0.00000000 -Nb 9.61695210 6.56125096 18.20599331 T 1 0.01564500 -0.00945700 0.02796000 0.01564500 -0.00945700 0.02796000 0.00000000 -Al 9.66593125 2.08364599 18.39847404 T 1 -0.02213500 0.00378900 -0.01285400 -0.02213500 0.00378900 -0.01285400 0.00000000 -Al 7.72422530 6.55492185 16.35979638 T 1 -0.01542000 0.01552300 -0.02509200 -0.01542000 0.01552300 -0.02509200 0.00000000 -Al 9.63953204 8.76639983 16.43594711 T 1 -0.01436200 0.00770800 -0.01315800 -0.01436200 0.00770800 -0.01315800 0.00000000 -Ga 7.72156125 4.42987301 18.43739160 T 1 0.01057900 0.01561600 0.00196500 0.01057900 0.01561600 0.00196500 0.00000000 -Ga 7.73089866 8.65264777 18.39539477 T 1 -0.01756700 0.01136300 0.00946300 -0.01756700 0.01136300 0.00946300 0.00000000 -Ga 9.64479368 4.32263264 16.46768866 T 1 0.00711600 0.02144200 -0.00855100 0.00711600 0.02144200 -0.00855100 0.00000000 -N 1.89942835 6.66876618 20.68359953 T 2 0.00180100 0.01497700 -0.01205900 0.00180100 0.01497700 -0.01205900 0.00000000 -H 1.03397992 7.12838988 21.00694900 T 2 0.00595200 -0.02124000 -0.01413500 0.00595200 -0.02124000 -0.01413500 0.00000000 -H 2.68878817 7.24833617 21.00897223 T 2 0.00824800 -0.03273700 0.02859600 0.00824800 -0.03273700 0.02859600 0.00000000 -O 1.98040121 5.43882516 21.46607405 T 2 0.00630200 0.02850100 -0.03154300 0.00630200 0.02850100 -0.03154300 0.00000000 -H 2.05693009 4.75161791 20.75753702 T 2 -0.01273300 -0.00988200 0.00056900 -0.01273300 -0.00988200 0.00056900 0.00000000 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.93026437 energy=-244.93026437 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01261058 2.19938782 16.45995560 T 1 -0.00458600 -0.00396500 -0.01455900 -0.00458600 -0.00396500 -0.01455900 -Nb 1.93018847 6.52358290 18.43210297 T 1 -0.00424500 0.00606700 -0.00005000 -0.00424500 0.00606700 -0.00005000 -Al 1.93177173 2.74941366 18.39627056 T 1 -0.00026500 0.00962300 -0.00341300 -0.00026500 0.00962300 -0.00341300 -Al 0.02434082 6.61740780 16.42517302 T 1 -0.01465300 -0.00770100 -0.00073100 -0.01465300 -0.00770100 -0.00073100 -Al 1.93164686 0.07401025 16.60599642 T 1 -0.00296000 -0.01107400 -0.00510100 -0.00296000 -0.01107400 -0.00510100 -Ga 11.46139908 4.49865165 18.48981640 T 1 -0.00746400 -0.00759000 -0.00297500 -0.00746400 -0.00759000 -0.00297500 -Ga 11.51134034 8.63015834 18.41765979 T 1 0.00558200 0.00331000 0.00527700 0.00558200 0.00331000 0.00527700 -Ga 1.93053179 4.45023209 16.40308198 T 1 -0.00203800 -0.01146500 -0.00000500 -0.00203800 -0.01146500 -0.00000500 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.84984371 2.19799746 16.45951149 T 1 0.00454200 -0.00042200 -0.01644100 0.00454200 -0.00042200 -0.01644100 -Nb 5.83304560 6.55842747 18.22122282 T 1 -0.00408100 -0.00117500 -0.00159600 -0.00408100 -0.00117500 -0.00159600 -Al 5.77893537 2.05937298 18.40223541 T 1 0.01466500 0.01504100 -0.01712400 0.01466500 0.01504100 -0.01712400 -Al 3.83708316 6.61075247 16.42543961 T 1 0.01918200 -0.00411600 -0.00555400 0.01918200 -0.00411600 -0.00555400 -Al 5.79723396 0.01220684 16.44199308 T 1 -0.00608400 -0.00606200 0.01052200 -0.00608400 -0.00606200 0.01052200 -Ga 3.98568847 4.49503628 18.49112892 T 1 0.00593700 -0.00612100 -0.00413000 0.00593700 -0.00612100 -0.00413000 -Ga 3.93436979 8.62445637 18.41576093 T 1 -0.00876900 0.00027900 -0.00099100 -0.00876900 0.00027900 -0.00099100 -Ga 5.79195535 4.32652163 16.48394346 T 1 0.00177600 0.00098700 -0.01104500 0.00177600 0.00098700 -0.01104500 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72289043 2.18329590 16.44722291 T 1 -0.00201200 -0.00337100 -0.01563100 -0.00201200 -0.00337100 -0.01563100 -Nb 9.61302522 6.56023741 18.22061448 T 1 0.00835500 0.00301400 -0.00125800 0.00835500 0.00301400 -0.00125800 -Al 9.66577357 2.09418762 18.40144366 T 1 -0.01239300 0.00307900 -0.01744200 -0.01239300 0.00307900 -0.01744200 -Al 7.72314884 6.56989424 16.35854807 T 1 0.00133300 -0.00140700 0.01509800 0.00133300 -0.00140700 0.01509800 -Al 9.64968621 0.01786270 16.44892870 T 1 0.00129200 -0.00668200 0.00201100 0.00129200 -0.00668200 0.00201100 -Ga 7.72446806 4.43412739 18.43436677 T 1 0.00030600 0.00378100 0.00035500 0.00030600 0.00378100 0.00035500 -Ga 7.72297961 8.65763088 18.39367352 T 1 0.00730200 0.00231300 0.00341600 0.00730200 0.00231300 0.00341600 -Ga 9.65752565 4.33181468 16.47757966 T 1 -0.00439900 -0.00275800 -0.00371900 -0.00439900 -0.00275800 -0.00371900 -N 1.90276409 6.65137144 20.95534422 T 2 0.00119200 0.00390200 -0.11771400 0.00119200 0.00390200 -0.11771400 -H 1.03984633 7.13404133 21.25685735 T 2 0.04422800 0.02021900 -0.13654900 0.04422800 0.02021900 -0.13654900 -H 2.69009401 7.23553239 21.28381284 T 2 -0.04351500 0.01140100 -0.13864900 -0.04351500 0.01140100 -0.13864900 -O 1.95639220 5.49255651 21.85110054 T 2 0.00026900 0.00858000 -0.15075900 0.00026900 0.00858000 -0.15075900 -H 2.03826410 4.73390488 21.23266130 T 2 -0.00623500 0.00065600 -0.16768000 -0.00623500 0.00065600 -0.16768000 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.63820746 energy=-244.63820746 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01251063 2.20000388 16.45752672 T 1 -0.00344200 -0.00270100 -0.00502200 -0.00344200 -0.00270100 -0.00502200 -Nb 1.93025595 6.53219078 18.41773261 T 1 -0.00323300 -0.00129100 0.03636600 -0.00323300 -0.00129100 0.03636600 -Al 1.93221828 2.75513415 18.39348712 T 1 0.00158500 0.00659400 0.00556000 0.00158500 0.00659400 0.00556000 -Al 0.02144787 6.61681644 16.42446107 T 1 0.00042700 -0.00871000 0.01273200 0.00042700 -0.00871000 0.01273200 -Al 1.93032735 0.07565885 16.60363555 T 1 0.00145800 -0.01271400 0.00456500 0.00145800 -0.01271400 0.00456500 -Ga 11.46370234 4.49939132 18.49524769 T 1 0.00363200 0.00370000 0.00100500 0.00363200 0.00370000 0.00100500 -Ga 11.51517929 8.62919728 18.41909938 T 1 0.00703600 -0.00084300 0.01084500 0.00703600 -0.00084300 0.01084500 -Ga 1.92996079 4.44856081 16.40081139 T 1 0.00323800 -0.00311100 -0.00298500 0.00323800 -0.00311100 -0.00298500 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85050371 2.19774640 16.45732214 T 1 0.00025100 0.00463100 -0.00814100 0.00025100 0.00463100 -0.00814100 -Nb 5.83118578 6.55814904 18.22182087 T 1 -0.00172100 -0.00614300 0.00369300 -0.00172100 -0.00614300 0.00369300 -Al 5.77797414 2.04930075 18.40122126 T 1 0.01168500 0.01562300 -0.01150700 0.01168500 0.01562300 -0.01150700 -Al 3.84010945 6.61010870 16.42328397 T 1 0.00145600 -0.00697100 0.01702200 0.00145600 -0.00697100 0.01702200 -Al 5.79710057 0.01099564 16.44173576 T 1 -0.00377700 -0.00684100 0.00915200 -0.00377700 -0.00684100 0.00915200 -Ga 3.98208528 4.49895996 18.49277709 T 1 -0.00455600 0.00280600 0.00488000 -0.00455600 0.00280600 0.00488000 -Ga 3.92883111 8.62218611 18.41521004 T 1 -0.00436400 -0.00181200 0.01030800 -0.00436400 -0.00181200 0.01030800 -Ga 5.79178309 4.32477333 16.48891535 T 1 0.00291900 0.00044700 -0.01186000 0.00291900 0.00044700 -0.01186000 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72285957 2.18295717 16.44784557 T 1 -0.00143800 -0.00347200 -0.01409700 -0.00143800 -0.00347200 -0.01409700 -Nb 9.61611694 6.56007914 18.22228705 T 1 0.00228600 -0.00210000 0.00557600 0.00228600 -0.00210000 0.00557600 -Al 9.66737794 2.09535791 18.40045285 T 1 -0.01258000 0.00267300 -0.01552400 -0.01258000 0.00267300 -0.01552400 -Al 7.72401760 6.56770166 16.36086580 T 1 -0.00438200 -0.00097800 0.01118700 -0.00438200 -0.00097800 0.01118700 -Al 9.64916982 0.01798359 16.45033674 T 1 0.00459000 -0.00523700 0.00371600 0.00459000 -0.00523700 0.00371600 -Ga 7.72622296 4.43495638 18.43579815 T 1 -0.00027800 0.00419200 0.00440000 -0.00027800 0.00419200 0.00440000 -Ga 7.72328755 8.65592413 18.39409685 T 1 0.00743300 0.00813400 0.00659300 0.00743300 0.00813400 0.00659300 -Ga 9.65819832 4.33150028 16.47885818 T 1 -0.00735200 0.00136200 -0.00141600 -0.00735200 0.00136200 -0.00141600 -N 1.90228104 6.64614444 21.27362282 T 2 -0.00128500 0.01300600 -0.17738500 -0.00128500 0.01300600 -0.17738500 -H 1.04183271 7.13476333 21.57581645 T 2 0.02623800 0.01204600 -0.18798100 0.02623800 0.01204600 -0.18798100 -H 2.68276145 7.23642576 21.61106240 T 2 -0.02819100 0.00516700 -0.19404200 -0.02819100 0.00516700 -0.19404200 -O 1.94976505 5.50514513 22.19302730 T 2 -0.00310800 0.02546600 -0.17497800 -0.00310800 0.02546600 -0.17497800 -H 2.04396571 4.73731457 21.59462772 T 2 -0.00235400 -0.02036200 -0.17571700 -0.00235400 -0.02036200 -0.17571700 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.40038762 energy=-244.40038762 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01167393 2.20138087 16.45267500 T 1 -0.00103600 -0.00565200 -0.00493300 -0.00103600 -0.00565200 -0.00493300 -Nb 1.93014715 6.54149611 18.34255637 T 1 -0.00260000 -0.00511100 0.02819200 -0.00260000 -0.00511100 0.02819200 -Al 1.93309305 2.75971300 18.38466751 T 1 -0.00201400 0.00482100 0.00130600 -0.00201400 0.00482100 0.00130600 -Al 0.01243703 6.61954643 16.41037127 T 1 -0.01154200 -0.00724100 -0.00843500 -0.01154200 -0.00724100 -0.00843500 -Al 1.92927671 0.07671444 16.58722839 T 1 0.00305400 -0.00335300 0.00402300 0.00305400 -0.00335300 0.00402300 -Ga 11.47076538 4.50543955 18.47560002 T 1 0.00295300 0.00157300 0.00803700 0.00295300 0.00157300 0.00803700 -Ga 11.52158516 8.62829705 18.40903286 T 1 0.00403600 -0.00021300 0.00563100 0.00403600 -0.00021300 0.00563100 -Ga 1.92973910 4.44754672 16.38685891 T 1 0.00059000 -0.00949000 0.00598000 0.00059000 -0.00949000 0.00598000 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85113865 2.19820973 16.45192487 T 1 0.00089200 0.00151300 -0.00442400 0.00089200 0.00151300 -0.00442400 -Nb 5.82697201 6.55839078 18.21947327 T 1 -0.00012100 -0.00056600 -0.00086100 -0.00012100 -0.00056600 -0.00086100 -Al 5.77568632 2.04023063 18.39782529 T 1 0.00429800 0.01041400 -0.00878600 0.00429800 0.01041400 -0.00878600 -Al 3.84927580 6.60873042 16.40907700 T 1 0.01323500 0.00042300 -0.00136300 0.01323500 0.00042300 -0.00136300 -Al 5.79912978 0.01066004 16.43968113 T 1 -0.00190200 -0.00701700 0.00568400 -0.00190200 -0.00701700 0.00568400 -Ga 3.97372521 4.50640406 18.47731660 T 1 0.00357000 0.00007300 -0.00008700 0.00357000 0.00007300 -0.00008700 -Ga 3.91898778 8.62029661 18.40188901 T 1 0.00359800 -0.00399400 0.01558500 0.00359800 -0.00399400 0.01558500 -Ga 5.79373767 4.32136066 16.48799543 T 1 0.00649100 0.00789600 -0.00259200 0.00649100 0.00789600 -0.00259200 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72281797 2.18199070 16.44606135 T 1 -0.00254900 -0.00126500 -0.00769000 -0.00254900 -0.00126500 -0.00769000 -Nb 9.62139979 6.56152982 18.22021205 T 1 -0.00056900 -0.00348900 0.00000100 -0.00056900 -0.00348900 0.00000100 -Al 9.66915465 2.09140161 18.39711051 T 1 -0.00675400 0.00327200 -0.01177000 -0.00675400 0.00327200 -0.01177000 -Al 7.72456695 6.56530165 16.36240807 T 1 -0.00833800 0.00452000 0.00726800 -0.00833800 0.00452000 0.00726800 -Al 9.64749806 0.01919102 16.44851277 T 1 0.00065500 -0.00479300 -0.00021000 0.00065500 -0.00479300 -0.00021000 -Ga 7.72732104 4.43566261 18.43665178 T 1 -0.00556500 0.01009000 -0.00079200 -0.00556500 0.01009000 -0.00079200 -Ga 7.72444658 8.65675771 18.39694749 T 1 -0.00018100 -0.01006300 0.00387400 -0.00018100 -0.01006300 0.00387400 -Ga 9.65398009 4.33014519 16.47612495 T 1 -0.00210900 -0.00511900 -0.00557100 -0.00210900 -0.00511900 -0.00557100 -N 1.90446962 6.64902652 21.61449507 T 2 -0.00303200 0.00658200 -0.10877800 -0.00303200 0.00658200 -0.10877800 -H 1.04182312 7.13271655 21.91788842 T 2 0.01595000 0.00832500 -0.11685700 0.01595000 0.00832500 -0.11685700 -H 2.68043240 7.23847316 21.96317758 T 2 -0.01886600 0.00229200 -0.12436000 -0.01886600 0.00229200 -0.12436000 -O 1.95205886 5.48741644 22.50501961 T 2 -0.00375200 0.02021000 -0.08062200 -0.00375200 0.02021000 -0.08062200 -H 2.04336625 4.74369909 21.87854209 T 2 -0.00153400 -0.02434000 -0.09839200 -0.00153400 -0.02434000 -0.09839200 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.2607044 energy=-244.2607044 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01090784 2.20000519 16.44961704 T 1 0.00213300 -0.00356000 0.00136600 0.00213300 -0.00356000 0.00136600 -Nb 1.93016295 6.54172811 18.28825408 T 1 -0.00214900 0.00224000 0.02344500 -0.00214900 0.00224000 0.02344500 -Al 1.93307886 2.76222256 18.37925443 T 1 0.00021100 0.00108900 0.00589700 0.00021100 0.00108900 0.00589700 -Al 11.58901469 6.61540076 16.39707520 T 1 -0.00473500 -0.00220100 -0.00854100 -0.00473500 -0.00220100 -0.00854100 -Al 1.93094043 0.07630283 16.57468969 T 1 0.00045300 -0.00149400 0.00240200 0.00045300 -0.00149400 0.00240200 -Ga 11.47510484 4.50822169 18.47042361 T 1 -0.00169300 -0.00107400 0.00348500 -0.00169300 -0.00107400 0.00348500 -Ga 11.53098473 8.62393597 18.39946968 T 1 -0.00081700 0.00542200 -0.00210800 -0.00081700 0.00542200 -0.00210800 -Ga 1.93033961 4.44052798 16.37758010 T 1 0.00051200 -0.00700100 -0.01440000 0.00051200 -0.00700100 -0.01440000 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85243706 2.19711306 16.44896322 T 1 -0.00059200 -0.00136500 0.00139000 -0.00059200 -0.00136500 0.00139000 -Nb 5.82342571 6.55805956 18.21769290 T 1 0.00205900 -0.00353700 0.00414900 0.00205900 -0.00353700 0.00414900 -Al 5.77404630 2.03437024 18.39635939 T 1 0.00177100 0.00762100 -0.00494200 0.00177100 0.00762100 -0.00494200 -Al 3.85783806 6.60616127 16.39632129 T 1 0.00574200 -0.00001800 -0.00661800 0.00574200 -0.00001800 -0.00661800 -Al 5.80127717 8.76034449 16.43898145 T 1 -0.00284200 0.00299400 0.00058000 -0.00284200 0.00299400 0.00058000 -Ga 3.97102796 4.50922194 18.47034487 T 1 -0.00078800 -0.00489100 0.00585300 -0.00078800 -0.00489100 0.00585300 -Ga 3.91568126 8.61453280 18.39421576 T 1 0.00169500 0.00628700 0.00482500 0.00169500 0.00628700 0.00482500 -Ga 5.79492224 4.31853885 16.48670278 T 1 0.00454300 0.00557300 0.00037700 0.00454300 0.00557300 0.00037700 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72286128 2.18118273 16.44634882 T 1 -0.00081500 -0.00171800 -0.00482000 -0.00081500 -0.00171800 -0.00482000 -Nb 9.62557128 6.56116469 18.21856441 T 1 -0.00408800 -0.00119700 0.00526800 -0.00408800 -0.00119700 0.00526800 -Al 9.67110738 2.08466441 18.39542473 T 1 -0.00268400 0.00500500 -0.00741900 -0.00268400 0.00500500 -0.00741900 -Al 7.72409400 6.56440672 16.36379685 T 1 -0.00226400 0.00254900 -0.00486700 -0.00226400 0.00254900 -0.00486700 -Al 9.64657536 0.01834360 16.44801268 T 1 0.00158700 0.00059400 -0.00514800 0.00158700 0.00059400 -0.00514800 -Ga 7.72620742 4.43847216 18.43646617 T 1 -0.00054100 0.00074600 0.00341100 -0.00054100 0.00074600 0.00341100 -Ga 7.72602748 8.65465785 18.39987768 T 1 -0.00270800 -0.00444400 0.00080300 -0.00270800 -0.00444400 0.00080300 -Ga 9.65248992 4.32749642 16.47615999 T 1 -0.00178900 0.00383500 -0.00025600 -0.00178900 0.00383500 -0.00025600 -N 1.90676766 6.66344209 21.95644004 T 2 -0.00210600 0.01082500 -0.06851200 -0.00210600 0.01082500 -0.06851200 -H 1.04299189 7.13671620 22.27304179 T 2 0.00854500 0.00564300 -0.07068200 0.00854500 0.00564300 -0.07068200 -H 2.67785619 7.24439553 22.32946948 T 2 -0.01232500 -0.00042300 -0.07150900 -0.01232500 -0.00042300 -0.07150900 -O 1.95321434 5.47098311 22.80622946 T 2 -0.00197600 0.01464100 -0.05055600 -0.00197600 0.01464100 -0.05055600 -H 2.04403445 4.75473956 22.14987014 T 2 -0.00055800 -0.02597400 -0.06333100 -0.00055800 -0.02597400 -0.06333100 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.18765002 energy=-244.18765002 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01049531 2.19893936 16.44791560 T 1 0.00018900 -0.00145600 0.00023800 0.00018900 -0.00145600 0.00023800 -Nb 1.92996923 6.54267686 18.25963664 T 1 -0.00023600 -0.00184300 0.01865000 -0.00023600 -0.00184300 0.01865000 -Al 1.93350635 2.75991070 18.37576202 T 1 -0.00164800 0.00302600 0.00678600 -0.00164800 0.00302600 0.00678600 -Al 11.58521029 6.61244243 16.39007923 T 1 -0.00778400 -0.00218600 -0.00588900 -0.00778400 -0.00218600 -0.00588900 -Al 1.93116557 0.07509050 16.56567617 T 1 -0.00025000 0.00267300 0.00148100 -0.00025000 0.00267300 0.00148100 -Ga 11.47724125 4.50935635 18.46840016 T 1 0.00202300 0.00030800 -0.00188700 0.00202300 0.00030800 -0.00188700 -Ga 11.53595264 8.62160967 18.39269261 T 1 0.00046500 0.00072000 -0.00286000 0.00046500 0.00072000 -0.00286000 -Ga 1.93109446 4.43727748 16.37378450 T 1 -0.00881300 -0.00515300 -0.00336800 -0.00881300 -0.00515300 -0.00336800 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85280301 2.19676147 16.44693415 T 1 -0.00153400 0.00011900 0.00381500 -0.00153400 0.00011900 0.00381500 -Nb 5.82028312 6.55876576 18.21764803 T 1 -0.00085200 -0.00316700 0.00129600 -0.00085200 -0.00316700 0.00129600 -Al 5.77288613 2.02687199 18.39494760 T 1 -0.00002300 0.00946800 -0.00183200 -0.00002300 0.00946800 -0.00183200 -Al 3.86126153 6.60649127 16.39044916 T 1 0.00909200 -0.00088700 -0.00898800 0.00909200 -0.00088700 -0.00898800 -Al 5.80097642 8.75967660 16.43818213 T 1 -0.00079600 0.00148600 -0.00186900 -0.00079600 0.00148600 -0.00186900 -Ga 3.96980026 4.51063446 18.46699314 T 1 -0.00703000 -0.00094300 0.00174500 -0.00703000 -0.00094300 0.00174500 -Ga 3.90960558 8.61620774 18.39189929 T 1 0.00804900 0.00144700 -0.00301500 0.00804900 0.00144700 -0.00301500 -Ga 5.79593983 4.31688378 16.48612647 T 1 0.00095900 0.00678800 -0.00069500 0.00095900 0.00678800 -0.00069500 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72222240 2.18037581 16.44644467 T 1 0.00150900 0.00122500 0.00054800 0.00150900 0.00122500 0.00054800 -Nb 9.62798323 6.56099923 18.21779312 T 1 0.00162300 -0.00464100 0.00162000 0.00162300 -0.00464100 0.00162000 -Al 9.67149515 2.07837738 18.39340190 T 1 0.00075700 0.00453100 -0.00646200 0.00075700 0.00453100 -0.00646200 -Al 7.72370416 6.56318205 16.36457938 T 1 -0.00062700 0.00219600 -0.00636100 -0.00062700 0.00219600 -0.00636100 -Al 9.64541270 0.01733104 16.44574752 T 1 0.00572500 -0.00097600 -0.00186800 0.00572500 -0.00097600 -0.00186800 -Ga 7.72453139 4.43929087 18.43512818 T 1 0.00432500 -0.00122000 0.00189200 0.00432500 -0.00122000 0.00189200 -Ga 7.72673691 8.65192815 18.40021194 T 1 -0.00327200 -0.00075300 0.00329700 -0.00327200 -0.00075300 0.00329700 -Ga 9.65169368 4.32619889 16.47661384 T 1 0.00213000 0.00487500 -0.00058200 0.00213000 0.00487500 -0.00058200 -N 1.90919984 6.67251075 22.29607446 T 2 0.00218700 0.00201800 -0.02708200 0.00218700 0.00201800 -0.02708200 -H 1.04433355 7.13952087 22.61842624 T 2 0.00573700 0.00413100 -0.03319300 0.00573700 0.00413100 -0.03319300 -H 2.67785423 7.24826731 22.68104748 T 2 -0.00917400 0.00053500 -0.03159500 -0.00917400 0.00053500 -0.03159500 -O 1.95573982 5.46236683 23.12310489 T 2 -0.00618300 0.01223700 -0.01905400 -0.00618300 0.01223700 -0.01905400 -H 2.04538781 4.76327852 22.44813467 T 2 -0.00200900 -0.01442500 -0.02275600 -0.00200900 -0.01442500 -0.02275600 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.14780999 energy=-244.14780999 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01025548 2.19885056 16.44798069 T 1 -0.00268600 -0.00379000 0.00027400 -0.00268600 -0.00379000 0.00027400 -Nb 1.92925640 6.54362710 18.24512206 T 1 -0.00065100 0.00137500 0.00939600 -0.00065100 0.00137500 0.00939600 -Al 1.93294871 2.76004700 18.37535316 T 1 -0.00332200 0.00002600 0.00750000 -0.00332200 0.00002600 0.00750000 -Al 11.58223230 6.61173189 16.38593853 T 1 -0.00438600 -0.00198200 -0.00355200 -0.00438600 -0.00198200 -0.00355200 -Al 1.93064110 0.07605967 16.56120868 T 1 0.00025400 -0.00209600 0.00304300 0.00025400 -0.00209600 0.00304300 -Ga 11.47927661 4.51158325 18.46696559 T 1 0.00430600 0.00021500 -0.00124700 0.00430600 0.00021500 -0.00124700 -Ga 11.53773226 8.62098984 18.39060246 T 1 0.00172900 -0.00395600 0.00114700 0.00172900 -0.00395600 0.00114700 -Ga 1.92943067 4.43449512 16.37102319 T 1 0.00282200 0.00388800 -0.00354700 0.00282200 0.00388800 -0.00354700 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85282952 2.19643016 16.44743639 T 1 0.00009300 -0.00235400 0.00455500 0.00009300 -0.00235400 0.00455500 -Nb 5.81817917 6.55921041 18.21734721 T 1 0.00174400 -0.00256000 0.00130500 0.00174400 -0.00256000 0.00130500 -Al 5.77259030 2.01283726 18.39426444 T 1 -0.00254900 0.00988400 -0.00157600 -0.00254900 0.00988400 -0.00157600 -Al 3.86374795 6.60427307 16.38625323 T 1 0.00271600 0.00159700 -0.00599200 0.00271600 0.00159700 -0.00599200 -Al 5.80131918 8.75795576 16.43592569 T 1 0.00074500 -0.00061500 0.00055800 0.00074500 -0.00061500 0.00055800 -Ga 3.96522111 4.51143915 18.46523216 T 1 0.00374200 0.00482200 -0.00293400 0.00374200 0.00482200 -0.00293400 -Ga 3.90566725 8.61450453 18.38915662 T 1 0.00351300 -0.00398900 -0.00043800 0.00351300 -0.00398900 -0.00043800 -Ga 5.79474205 4.31568186 16.48795064 T 1 0.00387600 0.00470400 0.00288800 0.00387600 0.00470400 0.00288800 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72222150 2.18013052 16.44741978 T 1 -0.00091100 -0.00041600 0.00323800 -0.00091100 -0.00041600 0.00323800 -Nb 9.62932580 6.56145859 18.21746866 T 1 -0.00025000 -0.00347300 0.00376700 -0.00025000 -0.00347300 0.00376700 -Al 9.67254525 2.06996605 18.39282409 T 1 -0.00153200 0.00616400 -0.00253900 -0.00153200 0.00616400 -0.00253900 -Al 7.72343621 6.56115234 16.36450182 T 1 0.00136700 0.00319200 0.00005500 0.00136700 0.00319200 0.00005500 -Al 9.64527123 0.01666525 16.44431691 T 1 0.00071500 -0.00386500 -0.00270500 0.00071500 -0.00386500 -0.00270500 -Ga 7.72498029 4.44070528 18.43494718 T 1 0.00375600 0.00105700 -0.00270600 0.00375600 0.00105700 -0.00270600 -Ga 7.72787586 8.65042278 18.40205261 T 1 -0.00091700 0.00042400 -0.00051200 -0.00091700 0.00042400 -0.00051200 -Ga 9.65144675 4.32506635 16.47917023 T 1 0.00084000 0.00338100 -0.00094600 0.00084000 0.00338100 -0.00094600 -N 1.91103917 6.68408552 22.63756141 T 2 0.00359600 0.00422600 -0.02019200 0.00359600 0.00422600 -0.02019200 -H 1.04636131 7.14400055 22.96996799 T 2 0.00107800 0.00532400 -0.01754100 0.00107800 0.00532400 -0.01754100 -H 2.67827293 7.25237435 23.03580588 T 2 -0.00560300 0.00024400 -0.01500900 -0.00560300 0.00024400 -0.01500900 -O 1.95754839 5.45646086 23.43933374 T 2 -0.00592900 0.00489100 -0.01445200 -0.00592900 0.00489100 -0.01445200 -H 2.04689779 4.77212613 22.74982007 T 2 -0.00207700 -0.01043100 -0.02235500 -0.00207700 -0.01043100 -0.02235500 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.12549392 energy=-244.12549392 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00954216 2.19839336 16.44753593 T 1 -0.00006600 -0.00213500 0.00273500 -0.00006600 -0.00213500 0.00273500 -Nb 1.92937535 6.54601103 18.23694501 T 1 -0.00197700 -0.00247000 0.00166000 -0.00197700 -0.00247000 0.00166000 -Al 1.93342663 2.75515079 18.37546801 T 1 -0.00281400 0.00198900 -0.00058000 -0.00281400 0.00198900 -0.00058000 -Al 11.58084035 6.61101433 16.38358357 T 1 0.00347500 -0.00045300 -0.00189500 0.00347500 -0.00045300 -0.00189500 -Al 1.92955700 0.07552746 16.55784764 T 1 0.00053900 0.00184100 0.00125300 0.00053900 0.00184100 0.00125300 -Ga 11.48175572 4.51113255 18.46291157 T 1 -0.00113700 0.00133200 0.00591600 -0.00113700 0.00133200 0.00591600 -Ga 11.53864495 8.62067073 18.39085426 T 1 0.00146500 0.00165600 0.00268000 0.00146500 0.00165600 0.00268000 -Ga 1.92944597 4.43375235 16.37071538 T 1 0.00235800 -0.00016000 0.00251000 0.00235800 -0.00016000 0.00251000 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85346377 2.19615535 16.44727600 T 1 -0.00119100 -0.00290900 0.00223300 -0.00119100 -0.00290900 0.00223300 -Nb 5.81686297 6.56025208 18.21770788 T 1 0.00158500 -0.00725200 0.00108400 0.00158500 -0.00725200 0.00108400 -Al 5.77291637 1.99876629 18.39387096 T 1 -0.00297500 0.01074700 -0.00220200 -0.00297500 0.01074700 -0.00220200 -Al 3.86506995 6.60180546 16.38370341 T 1 -0.00222400 0.00316000 -0.00202800 -0.00222400 0.00316000 -0.00202800 -Al 5.80230055 8.75551562 16.43236519 T 1 -0.00147200 0.00505800 0.00773100 -0.00147200 0.00505800 0.00773100 -Ga 3.96256836 4.51266283 18.46543647 T 1 -0.00474800 -0.00021500 -0.00341900 -0.00474800 -0.00021500 -0.00341900 -Ga 3.90151337 8.61494482 18.38499513 T 1 0.00293300 -0.00267000 -0.00310400 0.00293300 -0.00267000 -0.00310400 -Ga 5.79478025 4.31585944 16.48995270 T 1 -0.00218700 -0.00045200 0.00300000 -0.00218700 -0.00045200 0.00300000 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72193875 2.17987518 16.44754874 T 1 -0.00038000 -0.00317700 0.00300600 -0.00038000 -0.00317700 0.00300600 -Nb 9.63053943 6.56119787 18.21746463 T 1 0.00070800 -0.00204600 0.00324000 0.00070800 -0.00204600 0.00324000 -Al 9.67228527 2.05962697 18.39270027 T 1 -0.00096400 0.00755300 -0.00525300 -0.00096400 0.00755300 -0.00525300 -Al 7.72350634 6.55948868 16.36455950 T 1 -0.00006800 0.00072100 -0.00152300 -0.00006800 0.00072100 -0.00152300 -Al 9.64465840 0.01482648 16.44207017 T 1 0.00306800 0.00229300 0.00170900 0.00306800 0.00229300 0.00170900 -Ga 7.72575283 4.44161871 18.43408893 T 1 0.00239300 -0.00605800 0.00069400 0.00239300 -0.00605800 0.00069400 -Ga 7.72867612 8.64717463 18.40364344 T 1 0.00049900 0.00333500 0.00024100 0.00049900 0.00333500 0.00024100 -Ga 9.65085257 4.32458476 16.47996554 T 1 -0.00045700 -0.00132400 0.00163200 -0.00045700 -0.00132400 0.00163200 -N 1.91216038 6.68485438 22.96970065 T 2 0.00428800 -0.00042900 -0.01311300 0.00428800 -0.00042900 -0.01311300 -H 1.04659123 7.14787835 23.29571665 T 2 0.00096000 0.00371500 -0.01477800 0.00096000 0.00371500 -0.01477800 -H 2.67714509 7.25831320 23.36486861 T 2 -0.00296600 0.00026800 -0.01031600 -0.00296600 0.00026800 -0.01031600 -O 1.95765763 5.46620061 23.78766386 T 2 -0.00249400 0.01144900 -0.00540600 -0.00249400 0.01144900 -0.00540600 -H 2.04778105 4.77494757 23.10514965 T 2 -0.00160800 -0.00753700 -0.00935400 -0.00160800 -0.00753700 -0.00935400 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-244.111445 energy=-244.111445 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00945481 2.19773037 16.44782257 T 1 0.00013300 -0.00099000 0.00340500 0.00013300 -0.00099000 0.00340500 -Nb 1.92863255 6.54661977 18.23139752 T 1 0.00113600 -0.00381800 0.00676900 0.00113600 -0.00381800 0.00676900 -Al 1.93332579 2.75401628 18.37577326 T 1 -0.00227100 0.00060700 -0.00471200 -0.00227100 0.00060700 -0.00471200 -Al 11.58035491 6.61020783 16.38273110 T 1 -0.00209400 -0.00207600 -0.00595900 -0.00209400 -0.00207600 -0.00595900 -Al 1.92998123 0.07537506 16.55622938 T 1 -0.00122100 0.00522700 -0.00401700 -0.00122100 0.00522700 -0.00401700 -Ga 11.48277009 4.51045727 18.46263652 T 1 0.00043000 0.00533400 0.00011500 0.00043000 0.00533400 0.00011500 -Ga 11.54224575 8.62020623 18.39021539 T 1 -0.00171400 -0.00207200 -0.00135700 -0.00171400 -0.00207200 -0.00135700 -Ga 1.92935680 4.43355961 16.36989809 T 1 0.00242600 -0.00359300 0.00429100 0.00242600 -0.00359300 0.00429100 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.85336275 2.19569684 16.44778544 T 1 0.00105100 -0.00276000 0.00181800 0.00105100 -0.00276000 0.00181800 -Nb 5.81634722 6.56030428 18.21782163 T 1 0.00086400 -0.00431500 -0.00427400 0.00086400 -0.00431500 -0.00427400 -Al 5.77119735 1.98410601 18.39424909 T 1 0.00041900 0.01255300 -0.00421500 0.00041900 0.01255300 -0.00421500 -Al 3.86526314 6.60124529 16.38289132 T 1 0.00354600 0.00227300 -0.00475100 0.00354600 0.00227300 -0.00475100 -Al 5.80237827 8.75357900 16.42969423 T 1 -0.00268200 0.00390800 0.00898000 -0.00268200 0.00390800 0.00898000 -Ga 3.96046585 4.51366325 18.46326176 T 1 -0.00016600 0.00440100 -0.00108700 -0.00016600 0.00440100 -0.00108700 -Ga 3.89931838 8.61385235 18.38441573 T 1 0.00053100 0.00233900 0.00380700 0.00053100 0.00233900 0.00380700 -Ga 5.79507782 4.31448891 16.49273210 T 1 -0.00232600 -0.00101300 0.00068200 -0.00232600 -0.00101300 0.00068200 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 7.72166745 2.17889356 16.44910482 T 1 0.00009700 -0.00304900 -0.00090200 0.00009700 -0.00304900 -0.00090200 -Nb 9.63154201 6.56152971 18.21771830 T 1 0.00094200 -0.00283200 -0.00200100 0.00094200 -0.00283200 -0.00200100 -Al 9.67289527 2.04618006 18.39324486 T 1 0.00196100 0.00797200 -0.00591600 0.00196100 0.00797200 -0.00591600 -Al 7.72374330 6.55789807 16.36488074 T 1 -0.00111700 0.00034600 0.00211300 -0.00111700 0.00034600 0.00211300 -Al 9.64500545 0.01302024 16.44043921 T 1 0.00322600 0.00142500 0.00056900 0.00322600 0.00142500 0.00056900 -Ga 7.72650536 4.44143790 18.43292633 T 1 0.00248800 0.00095600 0.00130200 0.00248800 0.00095600 0.00130200 -Ga 7.72926796 8.64676594 18.40368340 T 1 -0.00141100 -0.00114300 -0.00205600 -0.00141100 -0.00114300 -0.00205600 -Ga 9.65028965 4.32254843 16.48193055 T 1 0.00370400 0.00080400 0.00103700 0.00370400 0.00080400 0.00103700 -N 1.91086892 6.69922615 23.32610167 T 2 0.00250600 0.00123700 -0.01316300 0.00250600 0.00123700 -0.01316300 -H 1.04504425 7.15143948 23.66494596 T 2 -0.00360600 0.00618900 -0.00332400 -0.00360600 0.00618900 -0.00332400 -H 2.67570637 7.26033052 23.73786400 T 2 0.00060700 0.00230200 0.00577800 0.00060700 0.00230200 0.00577800 -O 1.95650217 5.45529169 24.10280069 T 2 -0.00543700 -0.00963900 -0.00868200 -0.00543700 -0.00963900 -0.00868200 -H 2.04835061 4.78504252 23.39999169 T 2 -0.00261600 0.00405300 -0.01770700 -0.00261600 0.00405300 -0.01770700 -53 -Lattice="11.58487606048584 0.0 7.093690763204728e-16 -5.358410892460693e-16 8.750948905944824 5.358410892460693e-16 0.0 0.0 30.893003463745117" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-244.09881491 energy=-244.09881491 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-244.10604539 pbc="T T T" -Nb -0.00000000 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01540100 0.01908100 0.99428800 0.00000000 -Nb 1.93081272 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.00181700 0.18239600 0.04264000 0.00000000 -Al 1.93081272 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01136700 -0.17412100 -0.09633900 0.00000000 -Al -0.00000000 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00785300 0.07675700 -0.13378900 0.00000000 -Al 1.93081272 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00169900 0.25470900 -0.16542900 0.00000000 -Ga -0.00000000 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.17165400 -0.01810400 -0.17859200 0.00000000 -Ga 0.00000000 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.11167200 0.03766100 -0.08510100 0.00000000 -Ga 1.93081272 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00186900 -0.38603900 -0.31767200 0.00000000 -Nb 0.01422857 2.19611528 16.45199703 T 1 -0.00569400 0.00516400 0.02528600 -0.00569400 0.00516400 0.02528600 0.00000000 -Nb 1.92529692 6.53421772 18.22977702 T 1 0.00214100 0.02159100 -0.01749200 0.00214100 0.02159100 -0.01749200 0.00000000 -Al 1.93666800 2.82368840 18.37920224 T 1 -0.00106400 -0.03323100 -0.01148400 -0.00106400 -0.03323100 -0.01148400 0.00000000 -Al 11.57573067 6.60669705 16.37783274 T 1 0.02955100 -0.00062000 0.01417600 0.02955100 -0.00062000 0.01417600 0.00000000 -Al 1.93177660 0.07425942 16.55218536 T 1 -0.00270500 0.00059700 0.00938800 -0.00270500 0.00059700 0.00938800 0.00000000 -Ga 11.46684479 4.51518477 18.47112237 T 1 0.00136900 -0.00454500 -0.00817000 0.00136900 -0.00454500 -0.00817000 0.00000000 -Ga 11.54622252 8.61247710 18.38383099 T 1 -0.00670200 0.00259600 -0.00051900 -0.00670200 0.00259600 -0.00051900 0.00000000 -Ga 1.92886335 4.44095386 16.35221458 T 1 0.00484500 -0.01741800 0.01785200 0.00484500 -0.01741800 0.01785200 0.00000000 -Nb 3.86162543 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01226700 0.01999500 0.99064500 0.00000000 -Nb 5.79243803 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01537600 0.00912200 -0.05287700 0.00000000 -Al 5.79243803 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01497200 -0.00605600 -0.09461400 0.00000000 -Al 3.86162543 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00785300 0.08117200 -0.13313200 0.00000000 -Al 5.79243803 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.01689200 0.24913800 -0.19271400 0.00000000 -Ga 3.86162543 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.18516900 -0.02189000 -0.16269000 0.00000000 -Ga 3.86162543 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.12708900 0.02847100 -0.08852300 0.00000000 -Ga 5.79243803 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00077200 -0.37178400 -0.26825300 0.00000000 -Nb 3.85230372 2.19294046 16.45254915 T 1 -0.00104400 0.00891900 0.02343100 -0.00104400 0.00891900 0.02343100 0.00000000 -Nb 5.82148708 6.55921788 18.21778864 T 1 0.00534400 0.01433200 -0.00107400 0.00534400 0.01433200 -0.00107400 0.00000000 -Al 5.75751073 1.90072808 18.40182298 T 1 0.01594100 0.02476800 -0.02165600 0.01594100 0.02476800 -0.02165600 0.00000000 -Al 3.86921375 6.59646513 16.38051484 T 1 -0.02365800 0.00322200 0.00930900 -0.02365800 0.00322200 0.00930900 0.00000000 -Al 5.80154602 8.74121943 16.41724143 T 1 -0.00592900 0.01067800 0.01550400 -0.00592900 0.01067800 0.01550400 0.00000000 -Ga 3.97287030 4.52671306 18.46395427 T 1 0.00274600 -0.01653900 -0.00158800 0.00274600 -0.01653900 -0.00158800 0.00000000 -Ga 3.88724813 8.59306141 18.38955917 T 1 0.00495400 0.00313900 -0.01045300 0.00495400 0.00313900 -0.01045300 0.00000000 -Ga 5.79701808 4.30614143 16.49904538 T 1 -0.00752600 -0.00941600 0.00391000 -0.00752600 -0.00941600 0.00391000 0.00000000 -Nb 7.72325087 2.18851924 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.00154900 0.02187900 0.99707400 0.00000000 -Nb 9.65406418 6.56242943 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01836000 0.02731500 -0.06363200 0.00000000 -Al 9.65406418 2.17575955 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.01443300 -0.02103400 -0.09314400 0.00000000 -Al 7.72325087 6.57518911 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00191200 0.11782600 -0.14755700 0.00000000 -Al 9.65406418 0.00000000 12.55028248 F 0 0.00000000 0.00000000 0.00000000 -0.01604700 0.24811800 -0.18765400 0.00000000 -Ga 7.72325087 4.37547445 14.48109531 F 0 0.00000000 0.00000000 0.00000000 -0.01096100 -0.06514800 -0.11118400 0.00000000 -Ga 7.72325087 0.00000000 14.48109531 F 0 0.00000000 0.00000000 0.00000000 0.02035600 0.01522900 -0.19936900 0.00000000 -Ga 9.65406418 4.37547445 12.55028248 F 0 0.00000000 0.00000000 0.00000000 0.00408500 -0.37180800 -0.27173900 0.00000000 -Nb 7.72127599 2.17433265 16.46114945 T 1 -0.00687600 -0.00122200 0.00645400 -0.00687600 -0.00122200 0.00645400 0.00000000 -Nb 9.63155938 6.55989951 18.21682578 T 1 -0.00891700 0.01848400 0.00165700 -0.00891700 0.01848400 0.00165700 0.00000000 -Al 9.68608623 2.00310672 18.40018537 T 1 -0.01917000 0.01517400 -0.02749500 -0.01917000 0.01517400 -0.02749500 0.00000000 -Al 7.72492068 6.54749904 16.36189833 T 1 0.00010400 0.00603300 0.00146800 0.00010400 0.00603300 0.00146800 0.00000000 -Al 9.64422818 0.00757009 16.43150035 T 1 0.00607300 0.00492900 0.00446300 0.00607300 0.00492900 0.00446300 0.00000000 -Ga 7.73355421 4.43982148 18.42416134 T 1 0.00088900 -0.01078500 -0.00213200 0.00088900 -0.01078500 -0.00213200 0.00000000 -Ga 7.73579948 8.63882124 18.40637122 T 1 -0.00252200 0.00424000 0.00455100 -0.00252200 0.00424000 0.00455100 0.00000000 -Ga 9.65356041 4.31358420 16.48420649 T 1 0.01077800 -0.00548800 -0.00233800 0.01077800 -0.00548800 -0.00233800 0.00000000 -N 1.90839203 6.68966625 23.61695019 T 2 0.00588200 -0.00690100 0.02736800 0.00588200 -0.00690100 0.02736800 0.00000000 -H 1.04876220 7.14207457 23.97272507 T 2 0.00541400 -0.00369900 -0.01929300 0.00541400 -0.00369900 -0.01929300 0.00000000 -H 2.67819712 7.26610430 23.99905031 T 2 -0.00931600 -0.01039500 -0.01038500 -0.00931600 -0.01039500 -0.01038500 0.00000000 -O 1.98505634 5.46288697 24.42282569 T 2 -0.02087600 0.01919500 -0.00501200 -0.02087600 0.01919500 -0.00501200 0.00000000 -H 2.07236789 4.77928333 23.73223767 T 2 -0.00464000 0.00431000 -0.00636800 -0.00464000 0.00431000 -0.00636800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz deleted file mode 100644 index 746486c00..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_15_10898_8_122-6.xyz +++ /dev/null @@ -1,800 +0,0 @@ -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-430.77156925 energy=-430.77156925 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-430.7567088 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 -0.04624300 0.17976200 1.00129800 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 -0.04731200 -0.01153300 0.01063200 0.00000000 -Ni 4.12933860 0.32055590 15.42021228 T 1 0.00987600 0.01066500 -0.00203000 0.00987600 0.01066500 -0.00203000 0.00000000 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00574100 -0.00480500 -0.06915800 0.00000000 -Ni 3.34014840 5.18275153 15.31229757 T 1 -0.01001800 0.02895200 -0.00295400 -0.01001800 0.02895200 -0.00295400 0.00000000 -Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.03224200 0.17441000 1.00635200 0.00000000 -As 6.66120722 4.02073131 16.93832508 T 1 0.03919900 -0.01272900 -0.00135000 0.03919900 -0.01272900 -0.00135000 0.00000000 -As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00538900 -0.03285200 -0.60719700 0.00000000 -As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 -0.59954300 0.00081900 0.19174200 0.00000000 -As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 -0.00156400 -0.08208400 -0.71974400 0.00000000 -As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.52879700 0.03967400 -0.06791500 0.00000000 -As 0.85030854 8.91867305 16.78124983 T 1 0.00153400 0.00809200 0.01234200 0.00153400 0.00809200 0.01234200 0.00000000 -As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 -0.64571500 0.45169900 0.08996200 0.00000000 -As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.20636900 -0.18515900 -0.26564700 0.00000000 -As 4.72796175 7.18938556 15.80394459 T 1 -0.00352100 -0.01487800 0.01525100 -0.00352100 -0.01487800 0.01525100 0.00000000 -As 2.75019005 2.37754909 15.86952807 T 1 0.03181600 0.01399200 -0.01233800 0.03181600 0.01399200 -0.01233800 0.00000000 -As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.64158200 0.45419200 0.08210400 0.00000000 -As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 -0.29814400 -0.12037900 -0.18189600 0.00000000 -Rh 7.22015244 1.62128537 16.87192462 T 1 0.01703700 0.00544100 0.02729100 0.01703700 0.00544100 0.02729100 0.00000000 -Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 -0.20731000 -0.09913100 0.11195600 0.00000000 -Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.02485700 0.13626700 -0.65239400 0.00000000 -Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.21762200 0.35200500 -0.03224400 0.00000000 -Rh 0.35068222 6.50812612 16.71699561 T 1 0.02486600 0.00317900 0.02569200 0.02486600 0.00317900 0.02569200 0.00000000 -Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.26071900 -0.08948300 0.18511000 0.00000000 -Rh 1.49854054 3.99069774 17.15685433 T 1 0.00779000 -0.01163300 0.00360400 0.00779000 -0.01163300 0.00360400 0.00000000 -Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00969800 -0.27476300 -0.16790300 0.00000000 -Rh 1.38932565 0.49259612 15.13294111 T 1 -0.01253400 -0.01520900 0.01622900 -0.01253400 -0.01520900 0.01622900 0.00000000 -Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 -0.01518600 -0.24263800 -0.21718000 0.00000000 -Rh 6.13060662 5.41728671 14.93434215 T 1 -0.01247100 0.00649000 0.03939500 -0.01247100 0.00649000 0.03939500 0.00000000 -Rh 5.90029644 9.02856674 16.78014850 T 1 0.02965700 -0.02463500 -0.01200300 0.02965700 -0.02463500 -0.01200300 0.00000000 -Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.13096700 0.14771600 1.02740800 0.00000000 -Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 -0.52081300 -0.32003400 -0.85440400 0.00000000 -Rh 2.49377775 7.77840508 15.19824383 T 1 0.02322800 -0.01214900 0.00033600 0.02322800 -0.01214900 0.00033600 0.00000000 -Rh 5.04144554 2.86070001 15.35116769 T 1 -0.00730300 -0.02982600 -0.01018700 -0.00730300 -0.02982600 -0.01018700 0.00000000 -Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 -0.12619700 0.12153000 1.02302700 0.00000000 -Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.55987400 -0.30772300 -0.83840500 0.00000000 -Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 -0.01623400 0.16637900 1.00948300 0.00000000 -Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 -0.03099600 0.00898000 -0.01034500 0.00000000 -Ni 11.69642849 0.30318136 15.46135557 T 1 0.01248300 -0.00521700 -0.00415200 0.01248300 -0.00521700 -0.00415200 0.00000000 -Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.05133700 -0.04244900 -0.07998600 0.00000000 -Ni 10.91767897 5.22610935 15.27982712 T 1 -0.01442700 0.00990600 -0.00633600 -0.01442700 0.00990600 -0.00633600 0.00000000 -Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.03164900 0.19093000 0.99727800 0.00000000 -As 14.12497271 3.99298228 16.91609231 T 1 0.00368900 -0.02633700 -0.00710600 0.00368900 -0.02633700 -0.00710600 0.00000000 -As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.01530900 -0.03747800 -0.63182300 0.00000000 -As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 -0.62044300 -0.00992800 -0.05648800 0.00000000 -As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 -0.01096400 -0.03441400 -0.55894000 0.00000000 -As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.52744100 0.00812800 0.27310700 0.00000000 -As 8.36162842 8.94216245 16.78659930 T 1 -0.00922900 0.01554800 -0.01313800 -0.00922900 0.01554800 -0.01313800 0.00000000 -As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 -0.66318700 0.43814900 0.08319100 0.00000000 -As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.20824500 -0.13143400 -0.32885000 0.00000000 -As 12.24639896 7.21108583 15.77797624 T 1 -0.01615700 -0.02068800 0.00281000 -0.01615700 -0.02068800 0.00281000 0.00000000 -As 10.31753774 2.26920784 16.03581471 T 1 -0.01014000 -0.00354900 0.00098000 -0.01014000 -0.00354900 0.00098000 0.00000000 -As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.64267600 0.44591300 0.08006200 0.00000000 -As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 -0.23211500 -0.17108000 -0.19500200 0.00000000 -Rh 14.67084573 1.59126127 16.87842650 T 1 -0.01881200 0.00853300 0.00981200 -0.01881200 0.00853300 0.00981200 0.00000000 -Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 -0.21744100 -0.11349300 0.12401200 0.00000000 -Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 -0.02325400 0.04308700 -0.41535500 0.00000000 -Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 -0.05408300 0.12538500 -0.61663500 0.00000000 -Rh 7.81795325 6.53830142 16.72723755 T 1 0.00782700 -0.00557100 0.00180600 0.00782700 -0.00557100 0.00180600 0.00000000 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.22333900 -0.09875800 0.14848100 0.00000000 -Rh 9.12024499 4.12367074 16.95755094 T 1 -0.01055000 -0.04108600 -0.00430900 -0.01055000 -0.04108600 -0.00430900 0.00000000 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.01909200 -0.24028900 -0.22424000 0.00000000 -Rh 8.94575540 0.50569182 15.10134567 T 1 -0.00252000 -0.01663400 0.01670000 -0.00252000 -0.01663400 0.01670000 0.00000000 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 -0.09481000 -0.25043100 -0.21068300 0.00000000 -Rh 13.66919962 5.41653262 14.94545189 T 1 -0.00464800 -0.01547300 0.02109200 -0.00464800 -0.01547300 0.02109200 0.00000000 -Rh 13.48913496 8.95674239 16.83862675 T 1 0.00951400 -0.03490800 0.00583600 0.00951400 -0.03490800 0.00583600 0.00000000 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.13961000 0.12246500 1.02225400 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 -0.56082500 -0.32399900 -0.83893800 0.00000000 -Rh 9.99755384 7.77802370 15.20347713 T 1 0.00368400 -0.01656800 0.01619300 0.00368400 -0.01656800 0.01619300 0.00000000 -Rh 12.52762453 2.85538020 15.33823339 T 1 0.01965300 -0.00376400 0.00779900 0.01965300 -0.00376400 0.00779900 0.00000000 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 -0.14263100 0.14568900 1.02384300 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.55978100 -0.29257200 -0.79455700 0.00000000 -C 2.32825545 5.01996908 18.91082105 T 2 -0.00738700 -0.01724100 -0.01233100 -0.00738700 -0.01724100 -0.01233100 0.00000000 -C 2.02073067 3.68175233 19.24108961 T 2 0.00510400 0.02271200 -0.02381600 0.00510400 0.02271200 -0.02381600 0.00000000 -H 3.35603258 5.31914308 18.68568260 T 2 0.01297900 0.00590100 0.01422900 0.01297900 0.00590100 0.01422900 0.00000000 -H 1.66934558 5.83525981 19.23469811 T 2 0.01539600 -0.01155500 0.00044800 0.01539600 -0.01155500 0.00044800 0.00000000 -H 2.81385710 2.93006850 19.30188029 T 2 0.03465700 -0.03051400 -0.00693400 0.03465700 -0.03051400 -0.00693400 0.00000000 -H 1.11544117 3.44465049 19.80810786 T 2 -0.03759900 -0.00551900 0.02576700 -0.03759900 -0.00551900 0.02576700 0.00000000 -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-430.60878052 energy=-430.60878052 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.13755590 0.31063515 15.42197364 T 1 -0.01234800 0.00342500 -0.00260300 -0.01234800 0.00342500 -0.00260300 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 3.30134444 5.14880643 15.35391105 T 1 -0.00301000 -0.01179500 -0.00473400 -0.00301000 -0.01179500 -0.00473400 -Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 6.68200118 4.00692212 16.92690201 T 1 -0.00343700 -0.00010600 0.00301200 -0.00343700 -0.00010600 0.00301200 -As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 0.87790181 8.87619972 16.77778043 T 1 -0.00969300 -0.00165000 0.00343300 -0.00969300 -0.00165000 0.00343300 -As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.72092750 7.15059356 15.85399119 T 1 0.00810100 0.01330200 0.00506900 0.00810100 0.01330200 0.00506900 -As 2.72667878 2.45517995 15.93704109 T 1 -0.03361400 -0.00382800 0.00546100 -0.03361400 -0.00382800 0.00546100 -As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.22307306 1.60711711 16.87639775 T 1 0.00071100 -0.00144500 -0.00925300 0.00071100 -0.00144500 -0.00925300 -Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.41861777 6.45718945 16.74549365 T 1 -0.00052600 -0.00293200 0.00045300 -0.00052600 -0.00293200 0.00045300 -Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.44662336 3.89669241 17.41705201 T 1 0.00526500 -0.00036100 -0.03158300 0.00526500 -0.00036100 -0.03158300 -Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.41852026 0.50913717 15.17690016 T 1 -0.00304600 0.01676400 -0.00894700 -0.00304600 0.01676400 -0.00894700 -Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.11445682 5.41065002 14.93984242 T 1 -0.00471100 -0.00916400 -0.00436800 -0.00471100 -0.00916400 -0.00436800 -Rh 5.89129417 9.01424055 16.77690685 T 1 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0.00493300 0.01297200 0.00703000 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.00297050 7.76676515 15.20141512 T 1 -0.01262500 0.01000700 0.00479800 -0.01262500 0.01000700 0.00479800 -Rh 12.54052366 2.84487115 15.33428177 T 1 -0.00089900 0.00333600 0.01845600 -0.00089900 0.00333600 0.01845600 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.18390658 4.89110866 19.32602361 T 2 -0.02748200 -0.02781500 -0.14987800 -0.02748200 -0.02781500 -0.14987800 -C 1.84803675 3.55695188 19.60904759 T 2 -0.03872400 -0.03958000 -0.15967300 -0.03872400 -0.03958000 -0.15967300 -H 3.23023200 5.19064102 19.20885553 T 2 0.00133700 -0.02442600 -0.14787700 0.00133700 -0.02442600 -0.14787700 -H 1.50725420 5.69957001 19.62777442 T 2 -0.03447100 -0.00443700 -0.13388500 -0.03447100 -0.00443700 -0.13388500 -H 2.63570769 2.80380284 19.72484414 T 2 -0.01528100 -0.04763900 -0.14645700 -0.01528100 -0.04763900 -0.14645700 -H 0.91175228 3.32547071 20.12980911 T 2 -0.05081300 -0.03373100 -0.13981900 -0.05081300 -0.03373100 -0.13981900 -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-430.14645532 energy=-430.14645532 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.13484744 0.31227268 15.42225286 T 1 0.00723500 0.00338500 -0.00299700 0.00723500 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0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.42400491 6.45803522 16.74811289 T 1 0.01057100 -0.01305300 0.00129100 0.01057100 -0.01305300 0.00129100 -Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.46527318 3.89351175 17.44011570 T 1 0.01341900 -0.02167600 0.17555000 0.01341900 -0.02167600 0.17555000 -Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.41425364 0.50949737 15.17512550 T 1 0.02061400 0.00912700 0.00963700 0.02061400 0.00912700 0.00963700 -Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.11450014 5.41295856 14.93923626 T 1 -0.00468900 -0.00021600 -0.00761700 -0.00468900 -0.00021600 -0.00761700 -Rh 5.89364272 9.00864307 16.77797749 T 1 -0.01374000 0.00176500 -0.01542600 -0.01374000 0.00176500 -0.01542600 -Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.51529931 7.76297675 15.19320877 T 1 0.00776300 -0.00389100 -0.00495300 0.00776300 -0.00389100 -0.00495300 -Rh 5.01987022 2.84604481 15.35614790 T 1 -0.02049800 -0.00435500 0.00256100 -0.02049800 -0.00435500 0.00256100 -Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.72506306 0.27981435 15.48606227 T 1 -0.00543100 0.00044500 0.00264800 -0.00543100 0.00044500 0.00264800 -Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.92268629 5.21600220 15.27584930 T 1 0.00325100 -0.00122400 -0.00092300 0.00325100 -0.00122400 -0.00092300 -Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 14.16953769 3.96897809 16.93212712 T 1 0.00428400 -0.00623400 -0.00054300 0.00428400 -0.00623400 -0.00054300 -As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.35249763 8.92858782 16.78558490 T 1 -0.00386800 -0.00444800 -0.00070900 -0.00386800 -0.00444800 -0.00070900 -As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.24910739 7.20096619 15.78317117 T 1 -0.00409000 -0.00520300 -0.00761900 -0.00409000 -0.00520300 -0.00761900 -As 10.34244826 2.24279680 16.03254601 T 1 0.00890400 0.00305100 -0.00747600 0.00890400 0.00305100 -0.00747600 -As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.63547863 1.54297308 16.90180909 T 1 -0.00165000 -0.01723900 0.00821000 -0.00165000 -0.01723900 0.00821000 -Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.82404638 6.51828259 16.72233765 T 1 0.00035200 0.00221700 0.00098300 0.00035200 0.00221700 0.00098300 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.14654799 4.09211785 16.95266979 T 1 0.00253400 0.00904400 0.00103800 0.00253400 0.00904400 0.00103800 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.95105683 0.49613102 15.10549842 T 1 0.00072500 0.00452600 -0.00453100 0.00072500 0.00452600 -0.00453100 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 13.68439221 5.40962837 14.97377693 T 1 0.00190500 -0.01282900 0.00769700 0.00190500 -0.01282900 0.00769700 -Rh 13.52814670 8.89516083 16.87980793 T 1 -0.00713900 0.00441000 -0.00120300 -0.00713900 0.00441000 -0.00120300 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.00662764 7.76887596 15.20383817 T 1 -0.00605500 0.00046500 -0.00547600 -0.00605500 0.00046500 -0.00547600 -Rh 12.55149374 2.85141646 15.34514627 T 1 -0.00410600 -0.00173000 0.00743600 -0.00410600 -0.00173000 0.00743600 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.24995654 4.94385851 19.70846153 T 2 -0.04967400 -0.05423400 -0.24584200 -0.04967400 -0.05423400 -0.24584200 -C 1.93228500 3.63548571 19.98705127 T 2 -0.05898600 -0.04220300 -0.28166400 -0.05898600 -0.04220300 -0.28166400 -H 3.28493714 5.24895690 19.52253196 T 2 -0.04022900 -0.02985700 -0.17659100 -0.04022900 -0.02985700 -0.17659100 -H 1.54314091 5.75039565 19.93609773 T 2 -0.01983900 -0.03801800 -0.19714800 -0.01983900 -0.03801800 -0.19714800 -H 2.71001359 2.86533650 20.03732234 T 2 -0.04696000 -0.02801700 -0.18390300 -0.04696000 -0.02801700 -0.18390300 -H 0.96951495 3.37813715 20.44401252 T 2 -0.02729400 -0.03699800 -0.21157100 -0.02729400 -0.03699800 -0.21157100 -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.8635297 energy=-429.8635297 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.13830926 0.31288157 15.42422017 T 1 0.00270800 0.00076100 -0.00190700 0.00270800 0.00076100 -0.00190700 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 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7.82900534 6.52171075 16.72268333 T 1 0.00190700 -0.00704600 0.00004200 0.00190700 -0.00704600 0.00004200 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.14551025 4.09125636 16.95450931 T 1 0.01002200 0.00495400 0.00604700 0.01002200 0.00495400 0.00604700 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.95071150 0.49662655 15.10369677 T 1 0.00149100 0.00491600 0.00328900 0.00149100 0.00491600 0.00328900 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 13.68000607 5.40940588 14.97433674 T 1 -0.00527800 0.00482800 -0.00322200 -0.00527800 0.00482800 -0.00322200 -Rh 13.53031279 8.90461445 16.87668404 T 1 -0.01110500 0.00336000 0.00098500 -0.01110500 0.00336000 0.00098500 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.00989338 7.76784685 15.20318977 T 1 -0.00184300 0.00349900 -0.00582300 -0.00184300 0.00349900 -0.00582300 -Rh 12.54976483 2.85100954 15.34716419 T 1 -0.00865800 -0.00634800 -0.00554100 -0.00865800 -0.00634800 -0.00554100 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.32892637 4.99393777 20.07185079 T 2 -0.01427700 -0.02831900 -0.07582200 -0.01427700 -0.02831900 -0.07582200 -C 2.02323335 3.70956964 20.35476390 T 2 -0.00534000 0.00220400 -0.07367500 -0.00534000 0.00220400 -0.07367500 -H 3.33985952 5.29360858 19.77624288 T 2 -0.01834800 -0.01195200 -0.05038400 -0.01834800 -0.01195200 -0.05038400 -H 1.59629895 5.79778585 20.20384500 T 2 0.00386700 -0.02084400 -0.06821600 0.00386700 -0.02084400 -0.06821600 -H 2.77482827 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0.00208300 0.00558500 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.15002350 4.09083342 16.95418380 T 1 0.00200100 -0.00042900 -0.00034700 0.00200100 -0.00042900 -0.00034700 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.95095713 0.50041344 15.10041366 T 1 0.00302500 -0.00191100 -0.00072000 0.00302500 -0.00191100 -0.00072000 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 13.67681869 5.41101724 14.97414140 T 1 0.00044900 0.00257400 -0.00653800 0.00044900 0.00257400 -0.00653800 -Rh 13.53314593 8.91759518 16.87547618 T 1 -0.00585500 -0.00701700 -0.00635800 -0.00585500 -0.00701700 -0.00635800 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.01309406 7.77102931 15.20390628 T 1 0.00375200 0.00199400 -0.00347000 0.00375200 0.00199400 -0.00347000 -Rh 12.55320271 2.85316392 15.34943382 T 1 0.00213600 -0.00375500 -0.00056900 0.00213600 -0.00375500 -0.00056900 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.36865476 5.02192804 20.39366909 T 2 -0.00223800 -0.00598700 -0.02942700 -0.00223800 -0.00598700 -0.02942700 -C 2.07066303 3.74529354 20.69060136 T 2 0.00472800 -0.00017300 -0.01332600 0.00472800 -0.00017300 -0.01332600 -H 3.36706414 5.31710685 20.05252477 T 2 -0.01310600 -0.00811800 -0.01048600 -0.01310600 -0.00811800 -0.01048600 -H 1.63271462 5.82537166 20.51083216 T 2 0.01252900 -0.01786800 -0.02772500 0.01252900 -0.01786800 -0.02772500 -H 2.81362063 2.94462117 20.60572778 T 2 -0.01135000 0.00438100 -0.02707600 -0.01135000 0.00438100 -0.02707600 -H 1.08035741 3.45783023 21.06153381 T 2 0.00857100 -0.00508800 -0.04218600 0.00857100 -0.00508800 -0.04218600 -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.73871386 energy=-429.73871386 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.14639984 0.30736402 15.42894702 T 1 0.00074800 0.00187500 -0.00366600 0.00074800 0.00187500 -0.00366600 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 3.34564257 5.19584013 15.32277820 T 1 -0.00227500 -0.00128600 0.00003800 -0.00227500 -0.00128600 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4.71843612 7.15082715 15.87987089 T 1 -0.00502100 0.00544300 -0.00126500 -0.00502100 0.00544300 -0.00126500 -As 2.79081949 2.33193429 15.89888591 T 1 0.00441200 0.00184600 0.00274800 0.00441200 0.00184600 0.00274800 -As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.22577804 1.60224863 16.87892984 T 1 0.00308000 0.00477600 -0.00194700 0.00308000 0.00477600 -0.00194700 -Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.38799682 6.49594482 16.72836953 T 1 -0.00424900 -0.00040000 0.00129900 -0.00424900 -0.00040000 0.00129900 -Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.51964632 3.99208295 17.06791956 T 1 -0.01104500 0.00171100 0.00570100 -0.01104500 0.00171100 0.00570100 -Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.39544426 0.48901598 15.13956843 T 1 -0.00542300 -0.00821200 -0.00357000 -0.00542300 -0.00821200 -0.00357000 -Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.12315960 5.41968039 14.94202307 T 1 0.00592300 0.01161000 0.00470100 0.00592300 0.01161000 0.00470100 -Rh 5.91241305 9.00212590 16.79360653 T 1 -0.00199500 -0.00027600 -0.00559000 -0.00199500 -0.00027600 -0.00559000 -Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.51308562 7.77189992 15.19992559 T 1 0.00054700 0.00318300 -0.00149400 0.00054700 0.00318300 -0.00149400 -Rh 5.05846814 2.85392419 15.35612215 T 1 -0.01081700 -0.00635200 0.00157700 -0.01081700 -0.00635200 0.00157700 -Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.72030811 0.28517275 15.47515403 T 1 0.00255700 0.00406200 0.00113100 0.00255700 0.00406200 0.00113100 -Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.92325939 5.22274067 15.27573590 T 1 -0.00032400 0.00269400 0.00016300 -0.00032400 0.00269400 0.00016300 -Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 14.17276118 3.98952290 16.94036573 T 1 0.00323100 -0.00747400 0.00789400 0.00323100 -0.00747400 0.00789400 -As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.36807534 8.93658924 16.78073429 T 1 0.00867800 -0.00468600 -0.00242000 0.00867800 -0.00468600 -0.00242000 -As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.25962358 7.20913908 15.79445728 T 1 0.00385700 0.00297100 -0.00290600 0.00385700 0.00297100 -0.00290600 -As 10.35172347 2.24272496 16.03101335 T 1 -0.00425400 0.00297200 0.00213800 -0.00425400 0.00297200 0.00213800 -As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.67908981 1.57399593 16.88996791 T 1 -0.00145200 -0.00425700 -0.00700800 -0.00145200 -0.00425700 -0.00700800 -Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.84302321 6.52396738 16.72245161 T 1 -0.00241200 -0.00314500 -0.00115000 -0.00241200 -0.00314500 -0.00115000 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.15326276 4.08772632 16.95470103 T 1 -0.00297700 -0.00230000 -0.00508200 -0.00297700 -0.00230000 -0.00508200 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.95117595 0.50202828 15.10065660 T 1 -0.00061700 0.00007000 -0.00205500 -0.00061700 0.00007000 -0.00205500 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 13.67665066 5.41137658 14.97126447 T 1 -0.00138600 0.01173100 -0.00071300 -0.00138600 0.01173100 -0.00071300 -Rh 13.52817243 8.92760650 16.86979102 T 1 -0.00277700 -0.00007400 -0.00440200 -0.00277700 -0.00007400 -0.00440200 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.01587387 7.77330367 15.20389702 T 1 -0.00203100 -0.00355500 -0.00301000 -0.00203100 -0.00355500 -0.00301000 -Rh 12.56038674 2.85469541 15.35216796 T 1 -0.00614300 -0.00646900 0.00128400 -0.00614300 -0.00646900 0.00128400 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.37763090 5.03289802 20.71366939 T 2 -0.00062200 -0.01971100 -0.00555600 -0.00062200 -0.01971100 -0.00555600 -C 2.08385806 3.76022095 21.02131809 T 2 0.00893200 0.01072000 -0.00220900 0.00893200 0.01072000 -0.00220900 -H 3.36814447 5.32390183 20.34765359 T 2 0.00253200 -0.00254400 -0.00601000 0.00253200 -0.00254400 -0.00601000 -H 1.64305156 5.83702893 20.83062475 T 2 0.00177600 -0.00362200 -0.01304300 0.00177600 -0.00362200 -0.01304300 -H 2.82152004 2.95701420 20.91915152 T 2 -0.00027500 -0.00331000 -0.01235900 -0.00027500 -0.00331000 -0.01235900 -H 1.09722329 3.47350683 21.40152378 T 2 0.00123300 -0.00628500 -0.01940700 0.00123300 -0.00628500 -0.01940700 -78 -Lattice="15.075569152832031 -1.1304866704696985e-31 -9.231123877854975e-16 6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.72191857 energy=-429.72191857 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.15050354 0.30635751 15.43204697 T 1 0.00022600 0.00484000 -0.00371800 0.00022600 0.00484000 -0.00371800 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 3.35220908 5.20464041 15.31639194 T 1 -0.00176300 -0.00236600 -0.00222900 -0.00176300 -0.00236600 -0.00222900 -Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 6.70014869 4.01778926 16.93608999 T 1 0.00549300 -0.00125300 -0.00153400 0.00549300 -0.00125300 -0.00153400 -As 6.46150398 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 6.46150398 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.07628047 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.07628047 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 0.88524132 8.91564083 16.79469825 T 1 0.00282600 0.00517200 -0.00324400 0.00282600 0.00517200 -0.00324400 -As 4.82277632 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.82277632 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.72076820 7.15881398 15.87075198 T 1 -0.00676600 0.00672800 -0.00139800 -0.00676600 0.00672800 -0.00139800 -As 2.80130179 2.31478016 15.91932504 T 1 0.00675800 0.00496000 -0.00196000 0.00675800 0.00496000 -0.00196000 -As 2.71500826 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.71500826 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.22723004 1.60528027 16.87870673 T 1 -0.00139100 -0.00077200 0.00236600 -0.00139100 -0.00077200 0.00236600 -Rh 7.00186777 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.00186777 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.53591669 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.37855810 6.50446549 16.72607993 T 1 -0.00159600 -0.00206800 0.00168800 -0.00159600 -0.00206800 0.00168800 -Rh 0.53591669 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.53853231 4.01324941 17.03966527 T 1 -0.00544100 0.00200300 -0.00082100 -0.00544100 0.00200300 -0.00082100 -Rh 1.37483978 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.39820143 0.49309353 15.12975308 T 1 -0.00417100 -0.01453200 0.00127700 -0.00417100 -0.01453200 0.00127700 -Rh 6.16294479 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.12482344 5.42034828 14.94215702 T 1 0.00555300 0.00574200 0.00541100 0.00555300 0.00574200 0.00541100 -Rh 5.91881421 9.00157115 16.79740476 T 1 -0.00560100 0.00127700 -0.00112500 -0.00560100 0.00127700 -0.00112500 -Rh 2.48259377 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.48259377 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.51040768 7.77585224 15.20071834 T 1 -0.00054500 0.00351100 0.00203300 -0.00054500 0.00351100 0.00203300 -Rh 5.05917332 2.85602527 15.35770513 T 1 -0.01123000 -0.00766800 0.00066500 -0.01123000 -0.00766800 0.00066500 -Rh 5.05519104 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.05519104 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.82920456 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 11.71740025 0.28882638 15.47034765 T 1 0.00531700 0.00022600 0.00006000 0.00531700 0.00022600 0.00006000 -Ni 10.78414917 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.92328335 5.22550570 15.27710905 T 1 -0.00170200 0.00112300 -0.00182200 -0.00170200 0.00112300 -0.00182200 -Ni 10.78414917 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 14.18420766 3.99505255 16.94088032 T 1 0.00886400 -0.00384900 0.01328500 0.00886400 -0.00384900 0.01328500 -As 13.99928856 7.28784513 12.18139839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 13.99928856 0.73069263 14.73560524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 2.36998057 12.33778858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.61406517 5.64855671 14.57921505 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.37187939 8.93683162 16.77916698 T 1 0.00096500 -0.00292900 0.00076400 0.00096500 -0.00292900 0.00076400 -As 12.36056137 0.86849147 11.01551437 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.36056137 4.14706755 13.25694084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.26037645 7.20867484 15.80305859 T 1 0.00235600 0.00615400 0.00346700 0.00235600 0.00615400 0.00346700 -As 10.35507332 2.24300570 16.02995664 T 1 -0.00474900 0.01281200 0.00396400 -0.00474900 0.01281200 0.00396400 -As 10.25279331 5.78635550 10.85912418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 10.25279331 9.06493187 13.10055065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.69654105 1.58121086 16.88645527 T 1 -0.00166000 -0.00095800 -0.00442900 -0.00166000 -0.00095800 -0.00442900 -Rh 14.53965282 4.81110764 12.28563786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 14.53965282 8.08968353 14.52706432 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.07370090 3.17181945 14.68345451 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.84829273 6.52316524 16.72225974 T 1 -0.00521200 0.00310700 -0.00158800 -0.00521200 0.00310700 -0.00158800 -Rh 8.07370090 9.72897148 12.12924767 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.15378812 4.08642772 16.95443999 T 1 0.00066100 -0.00934800 -0.00270500 0.00066100 -0.00934800 -0.00270500 -Rh 8.91262436 7.03085566 12.55730057 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.95083382 0.50399045 15.09990353 T 1 -0.00260500 -0.00825400 -0.00522200 -0.00260500 -0.00825400 -0.00522200 -Rh 13.70072937 2.11299157 12.71369076 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 13.67463217 5.41396848 14.97017205 T 1 0.00034700 -0.00077000 -0.00528700 0.00034700 -0.00077000 -0.00528700 -Rh 13.52611482 8.94130985 16.86121434 T 1 -0.00869500 -0.00339000 -0.00437600 -0.00869500 -0.00339000 -0.00437600 -Rh 10.02037811 1.12507451 10.64020538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.02037811 4.40365076 12.88163185 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.01906259 7.77559004 15.20446272 T 1 0.00067200 -0.00087500 -0.00453100 0.00067200 -0.00087500 -0.00453100 -Rh 12.56564476 2.85630273 15.35472282 T 1 -0.00454600 -0.00620800 0.00120700 -0.00454600 -0.00620800 0.00120700 -Rh 12.59297562 6.04293871 10.48381519 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.59297562 9.32151508 12.72524166 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.37606091 5.04434750 21.04185283 T 2 -0.00088100 -0.01242400 -0.00300000 -0.00088100 -0.01242400 -0.00300000 -C 2.08563479 3.77375922 21.35560651 T 2 0.00533100 0.00620500 -0.00141500 0.00533100 0.00620500 -0.00141500 -H 3.36028722 5.33279476 20.65750691 T 2 0.00875900 -0.00111100 -0.00466900 0.00875900 -0.00111100 -0.00466900 -H 1.64327659 5.84934843 21.16327168 T 2 -0.00195400 -0.00024300 -0.00599100 -0.00195400 -0.00024300 -0.00599100 -H 2.81954901 2.96913990 21.24053662 T 2 0.00611300 -0.00913400 -0.00603600 0.00611300 -0.00913400 -0.00603600 -H 1.10319050 3.48776955 21.74640484 T 2 -0.00395400 -0.00765800 -0.00717700 -0.00395400 -0.00765800 -0.00717700 -78 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6.022646718159227e-16 9.835728645324707 -0.3127800524234772 -0.0 3.447165326759616e-15 28.14824104309082" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-429.70585043 energy=-429.70585043 pbc="T T T" -Ni 4.29141998 3.38533282 10.85261440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.29141998 6.66390896 13.09404087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.15174645 0.30656579 15.43331573 T 1 0.00140400 0.00279800 -0.00231700 0.00140400 0.00279800 -0.00231700 -Ni 3.24636483 1.74604475 13.25043106 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 3.35631720 5.20955534 15.31188498 T 1 0.00117900 0.00101200 -0.00117200 0.00117900 0.00101200 -0.00117200 -Ni 3.24636483 8.30319691 10.69622421 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 6.70218316 4.01907651 16.93624963 T 1 0.00238900 -0.00229200 -0.00684400 0.00238900 -0.00229200 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0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-328.79134318 energy=-328.79134318 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-328.7790713 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.04292000 -0.17663400 0.23485400 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 -0.07095800 -0.15459800 -0.42517700 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 -0.03199300 0.14939700 0.06569800 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 -0.07648200 0.11169000 0.67714400 0.00000000 -Na -3.28017887 10.30198362 19.79816818 T 1 -0.00118200 0.00225600 -0.00314200 -0.00118200 0.00225600 -0.00314200 0.00000000 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 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-0.00697600 -0.21846900 0.50039200 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.05492900 0.13770400 0.11474500 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.06319000 -0.08701800 -0.05445400 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.22291100 0.42753800 -0.23635100 0.00000000 -Cl 8.06568948 2.22193970 23.04408362 T 1 0.00494400 -0.00251400 -0.00508700 0.00494400 -0.00251400 -0.00508700 0.00000000 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 -0.04285000 -0.14982100 0.02113700 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 -0.20675500 0.39602200 0.02580400 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.09333000 -0.04033600 -0.22694200 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 -0.06644100 0.01013500 0.07669000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 -0.19130700 -0.59662200 -0.26378700 0.00000000 -Cl 8.23087999 4.59816966 20.11553921 T 1 0.00066700 -0.00095600 -0.01037900 0.00066700 -0.00095600 -0.01037900 0.00000000 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.13321800 0.32583200 -0.13323700 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.05064700 -0.13878700 0.12307500 0.00000000 -Cl 11.83616521 0.82269685 23.73229171 T 1 -0.00950800 -0.00201200 0.00125400 -0.00950800 -0.00201200 0.00125400 0.00000000 -Cl 5.56545921 7.32555663 20.88382359 T 1 -0.01127400 0.00246300 0.00833100 -0.01127400 0.00246300 0.00833100 0.00000000 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 -0.13758400 0.01877900 -0.12994700 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 -0.04208900 -0.30878000 0.17579100 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 -0.02622300 -0.01135200 -0.02120300 0.00000000 -N 8.48309760 6.39273234 23.20668238 T 2 -0.01107700 -0.02001000 0.02586700 -0.01107700 -0.02001000 0.02586700 0.00000000 -H 9.30310751 5.80193945 23.43981307 T 2 0.00026600 -0.01116600 0.00257800 0.00026600 -0.01116600 0.00257800 0.00000000 -H 8.47032672 7.13122267 23.93235135 T 2 -0.00557200 0.00005900 -0.00181400 -0.00557200 0.00005900 -0.00181400 0.00000000 -O 8.97519363 7.10812070 22.01422409 T 2 0.01612700 0.01548900 -0.03207300 0.01612700 0.01548900 -0.03207300 0.00000000 -H 8.14689172 7.39993226 21.56858131 T 2 0.00665700 0.00430100 -0.00202400 0.00665700 0.00430100 -0.00202400 0.00000000 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.67456076 energy=-328.67456076 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.15223519 10.14277708 19.97670832 T 1 -0.00119200 -0.00345500 -0.00396300 -0.00119200 -0.00345500 -0.00396300 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.45443984 3.50270441 22.24162316 T 1 -0.00917400 0.00509500 -0.00433100 -0.00917400 0.00509500 -0.00433100 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -3.49825953 5.97504538 20.42278446 T 1 0.00921700 -0.01078300 -0.01799800 0.00921700 -0.01078300 -0.01799800 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.68949558 11.76248969 18.90224678 T 1 -0.00691900 0.00297100 0.00079600 -0.00691900 0.00297100 0.00079600 -Cl 3.99963103 4.41404922 22.23309773 T 1 0.00039100 0.00152600 0.01235900 0.00039100 0.00152600 0.01235900 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.79318595 10.61166534 20.82941482 T 1 -0.00243100 0.00483200 -0.00037700 -0.00243100 0.00483200 -0.00037700 -Cl -4.42663056 7.67592638 18.87236617 T 1 -0.01420200 0.00355000 -0.00474300 -0.01420200 0.00355000 -0.00474300 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.37659646 1.99660780 23.24121746 T 1 0.00063300 -0.00264100 -0.00242700 0.00063300 -0.00264100 -0.00242700 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.16142894 4.84104939 20.34442483 T 1 0.00143100 -0.00353200 -0.00010000 0.00143100 -0.00353200 -0.00010000 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.88827793 0.72524850 23.79854131 T 1 -0.00545500 0.00034200 0.00002900 -0.00545500 0.00034200 0.00002900 -Cl -1.85272058 7.56859387 21.10620909 T 1 0.02355900 0.02241300 0.00301600 0.02355900 0.02241300 0.00301600 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.55913206 10.34455132 19.74831467 T 1 0.00137900 0.00441800 -0.00091800 0.00137900 0.00441800 -0.00091800 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.69598375 4.36315716 22.63245636 T 1 0.00025900 -0.00076100 -0.01091100 0.00025900 -0.00076100 -0.01091100 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.46261691 5.90517291 20.36307839 T 1 0.01690100 0.00900100 -0.00025500 0.01690100 0.00900100 -0.00025500 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.91040273 0.00814585 22.65737546 T 1 0.00668700 0.00804700 -0.00775600 0.00668700 0.00804700 -0.00775600 -Cl 10.84153274 4.42886641 22.17703724 T 1 0.01454300 -0.00505400 0.01335600 0.01454300 -0.00505400 0.01335600 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.04647534 10.78725213 20.71907675 T 1 -0.00040000 0.00228600 0.00354700 -0.00040000 0.00228600 0.00354700 -Cl 2.49279169 7.66994734 18.90596547 T 1 -0.00073400 0.00858400 -0.00136100 -0.00073400 0.00858400 -0.00136100 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.12466318 2.15144973 23.05972334 T 1 -0.00379300 -0.00300500 -0.00330500 -0.00379300 -0.00300500 -0.00330500 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.03909483 4.81505264 20.15412433 T 1 -0.01173000 -0.02271200 -0.00449100 -0.01173000 -0.02271200 -0.00449100 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.88193442 0.79113845 23.72189238 T 1 0.00284700 0.00095200 -0.00788100 0.00284700 0.00095200 -0.00788100 -Cl 5.10854489 7.51099502 21.11480199 T 1 0.00285600 -0.00960400 -0.00563600 0.00285600 -0.00960400 -0.00563600 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.12967272 6.20817034 23.58043277 T 2 0.00929700 0.00616900 -0.01546300 0.00929700 0.00616900 -0.01546300 -H 9.01010664 5.69516635 23.76092907 T 2 0.00777100 -0.00429300 -0.02361800 0.00777100 -0.00429300 -0.02361800 -H 7.99280480 6.78844342 24.42751128 T 2 0.01329300 0.01057700 -0.01735500 0.01329300 0.01057700 -0.01735500 -O 8.56063404 7.17162298 22.55401064 T 2 0.04408100 -0.01703900 -0.02664900 0.04408100 -0.01703900 -0.02664900 -H 7.71384051 7.43896569 22.13571359 T 2 0.00116900 0.00133600 -0.04151800 0.00116900 0.00133600 -0.04151800 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.6166229 energy=-328.6166229 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.17118000 10.15130333 19.98288416 T 1 -0.00100800 -0.00227900 -0.00545000 -0.00100800 -0.00227900 -0.00545000 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.49434267 3.50258361 22.29562695 T 1 -0.02007400 0.00860100 -0.00421900 -0.02007400 0.00860100 -0.00421900 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -3.49828444 5.97784470 20.36379186 T 1 0.00075000 -0.01162500 -0.01444400 0.00075000 -0.01162500 -0.01444400 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.69287077 11.76720209 18.89457534 T 1 -0.00876900 0.00632500 0.00547900 -0.00876900 0.00632500 0.00547900 -Cl 4.01254689 4.38975598 22.19689421 T 1 -0.00128700 0.00122500 0.00706200 -0.00128700 0.00122500 0.00706200 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.80785884 10.60913912 20.81574559 T 1 -0.00322100 0.00062000 0.00436800 -0.00322100 0.00062000 0.00436800 -Cl -4.39820020 7.66408926 18.78347931 T 1 0.00081100 -0.00605100 0.00825500 0.00081100 -0.00605100 0.00825500 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.37358640 2.00496903 23.23107188 T 1 0.00879000 -0.01312900 -0.00014300 0.00879000 -0.01312900 -0.00014300 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.11962039 4.88613149 20.37923217 T 1 -0.00671000 0.00313500 0.00012700 -0.00671000 0.00313500 0.00012700 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.89322866 0.72627291 23.79800710 T 1 -0.00069100 0.00191400 -0.00026400 -0.00069100 0.00191400 -0.00026400 -Cl -2.00097356 7.63427047 21.20106749 T 1 0.01142000 0.01142100 0.00364200 0.01142000 0.01142100 0.00364200 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.57593456 10.31442354 19.78572678 T 1 0.00047900 -0.00127800 -0.00267800 0.00047900 -0.00127800 -0.00267800 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.68767906 4.36866624 22.75687421 T 1 -0.00494300 -0.00584300 -0.00922300 -0.00494300 -0.00584300 -0.00922300 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.43208900 5.91303276 20.36477552 T 1 0.01252600 0.00365100 -0.00435500 0.01252600 0.00365100 -0.00435500 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.91529724 0.00499951 22.65505279 T 1 0.00330900 0.00094900 -0.00090400 0.00330900 0.00094900 -0.00090400 -Cl 10.79939806 4.44094763 22.13584311 T 1 0.00787900 0.00715700 0.00009400 0.00787900 0.00715700 0.00009400 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05113345 10.78327735 20.71710085 T 1 -0.00262500 -0.00126800 -0.00184200 -0.00262500 -0.00126800 -0.00184200 -Cl 2.49084086 7.64518552 18.84314687 T 1 0.00052800 0.00714600 -0.00832300 0.00052800 0.00714600 -0.00832300 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.13097897 2.15030813 23.04257743 T 1 -0.00165000 -0.00277700 -0.00156500 -0.00165000 -0.00277700 -0.00156500 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.96626518 4.99429778 20.25176317 T 1 0.00985800 -0.00135900 -0.00825900 0.00985800 -0.00135900 -0.00825900 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.87350818 0.80369838 23.70562147 T 1 0.00660800 -0.00188700 -0.01045100 0.00660800 -0.00188700 -0.01045100 -Cl 4.92381631 7.60223284 21.22557626 T 1 -0.00466500 -0.00883700 -0.00190500 -0.00466500 -0.00883700 -0.00190500 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.87260135 6.18373955 24.00954438 T 2 -0.01722000 -0.01556100 0.00868300 -0.01722000 -0.01556100 0.00868300 -H 8.82587669 5.79184388 24.09816529 T 2 -0.00747700 0.00798200 -0.02339200 -0.00747700 0.00798200 -0.02339200 -H 7.64099689 6.50282799 24.96729569 T 2 -0.00616700 0.00953500 -0.01238600 -0.00616700 0.00953500 -0.01238600 -O 8.12367389 7.42073591 23.26515342 T 2 0.03263700 -0.00923700 0.01448000 0.03263700 -0.00923700 0.01448000 -H 7.30098219 7.55178587 22.74995962 T 2 -0.03612600 -0.00568800 -0.02282800 -0.03612600 -0.00568800 -0.02282800 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.58228645 energy=-328.58228645 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.18352287 10.15209758 19.97889581 T 1 -0.00016500 0.00401600 -0.00817400 -0.00016500 0.00401600 -0.00817400 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.51035272 3.49481987 22.32065734 T 1 -0.01318700 -0.00173200 -0.00158500 -0.01318700 -0.00173200 -0.00158500 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -3.51325943 5.98389892 20.35341978 T 1 -0.00821900 -0.00957400 -0.00009500 -0.00821900 -0.00957400 -0.00009500 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.69509304 11.76592871 18.89212525 T 1 -0.01322100 0.00484600 0.00838500 -0.01322100 0.00484600 0.00838500 -Cl 4.06878763 4.38078307 22.18293791 T 1 -0.00548000 0.00439900 0.00477100 -0.00548000 0.00439900 0.00477100 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.82042765 10.59251417 20.81054480 T 1 -0.00058100 0.00144500 0.00467500 -0.00058100 0.00144500 0.00467500 -Cl -4.37510503 7.64741364 18.73600708 T 1 -0.00228600 0.00776300 -0.00254100 -0.00228600 0.00776300 -0.00254100 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.37517309 2.00156500 23.23256606 T 1 0.00563500 -0.00793500 -0.00014600 0.00563500 -0.00793500 -0.00014600 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.11192851 4.90796004 20.42119497 T 1 0.00135300 0.00674800 -0.00195600 0.00135300 0.00674800 -0.00195600 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.88488322 0.71690821 23.79884410 T 1 0.00292800 0.00177900 0.00283600 0.00292800 0.00177900 0.00283600 -Cl -2.14479370 7.68279435 21.30692965 T 1 0.01566400 0.00701800 0.00305900 0.01566400 0.00701800 0.00305900 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.58176831 10.28814281 19.81108759 T 1 0.00022900 -0.00318400 -0.00724700 0.00022900 -0.00318400 -0.00724700 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74426700 4.50345906 22.88099621 T 1 -0.00891700 -0.00220500 -0.01005300 -0.00891700 -0.00220500 -0.01005300 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.43049183 5.91679564 20.37836468 T 1 -0.00392500 -0.00127500 0.00230400 -0.00392500 -0.00127500 0.00230400 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.91180533 0.01976981 22.65069660 T 1 -0.00063800 -0.00080400 -0.00252100 -0.00063800 -0.00080400 -0.00252100 -Cl 10.78516883 4.42611840 22.10580011 T 1 0.01010200 -0.00323600 0.00838100 0.01010200 -0.00323600 0.00838100 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05641675 10.80271066 20.71275577 T 1 -0.00227400 0.00009500 -0.00071800 -0.00227400 0.00009500 -0.00071800 -Cl 2.49711926 7.62357533 18.81274725 T 1 -0.00152200 0.00250500 -0.00721800 -0.00152200 0.00250500 -0.00721800 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.09509181 2.18828025 23.02502475 T 1 -0.00160400 0.00140100 -0.00283500 -0.00160400 0.00140100 -0.00283500 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.92070446 5.12671251 20.33838125 T 1 0.00470300 -0.00277500 -0.00769400 0.00470300 -0.00277500 -0.00769400 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.86860377 0.80384018 23.70015991 T 1 0.00926200 -0.00188700 -0.01165500 0.00926200 -0.00188700 -0.01165500 -Cl 4.82338490 7.65256290 21.29086486 T 1 -0.00544300 -0.00947800 0.00023100 -0.00544300 -0.00947800 0.00023100 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.79957880 6.24633578 24.42878417 T 2 -0.02404800 -0.03024000 -0.01371900 -0.02404800 -0.03024000 -0.01371900 -H 8.79437124 5.96703508 24.48029045 T 2 0.00262400 0.00105300 -0.02960700 0.00262400 0.00105300 -0.02960700 -H 7.48944597 6.25200567 25.41570055 T 2 -0.02349800 -0.02314700 0.00467400 -0.02349800 -0.02314700 0.00467400 -O 7.88744644 7.66783950 24.09456033 T 2 -0.00817400 -0.00602300 -0.02416800 -0.00817400 -0.00602300 -0.02416800 -H 7.21069333 7.78781748 23.39865756 T 2 -0.01414200 -0.02038700 -0.01474400 -0.01414200 -0.02038700 -0.01474400 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.4878802 energy=-328.4878802 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.18785256 10.14957258 19.96111969 T 1 0.00058500 0.00820600 -0.00663600 0.00058500 0.00820600 -0.00663600 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.50745983 3.49352652 22.31943433 T 1 -0.00291600 -0.00916300 0.00235900 -0.00291600 -0.00916300 0.00235900 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 10.26799004 5.98790776 20.24894462 T 1 -0.00850100 0.00034800 0.00600800 -0.00850100 0.00034800 0.00600800 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.69724452 11.76542473 18.89076154 T 1 -0.00964100 0.00289400 0.01002900 -0.00964100 0.00289400 0.01002900 -Cl 4.11756147 4.40465206 22.19142982 T 1 0.00970500 0.00324200 0.00955700 0.00970500 0.00324200 0.00955700 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.82448642 10.58855528 20.81255165 T 1 0.00266600 0.00277400 0.00173800 0.00266600 0.00277400 0.00173800 -Cl -4.36602255 7.64057890 18.72181676 T 1 -0.00023800 0.00357800 0.00289200 -0.00023800 0.00357800 0.00289200 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.38059762 1.99767235 23.23056974 T 1 -0.00412800 0.00369600 -0.00220700 -0.00412800 0.00369600 -0.00220700 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.12265226 4.90930960 20.43628613 T 1 0.00042300 -0.00231900 0.00302100 0.00042300 -0.00231900 0.00302100 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.87674772 0.71075207 23.79891750 T 1 0.00517100 0.00240300 0.00238500 0.00517100 0.00240300 0.00238500 -Cl -2.18572040 7.70256636 21.34164447 T 1 0.00649500 -0.00631600 0.00072500 0.00649500 -0.00631600 0.00072500 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.58145233 10.27569017 19.81179054 T 1 -0.00156400 -0.00435400 -0.00402500 -0.00156400 -0.00435400 -0.00402500 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.83005837 4.65263185 22.97732108 T 1 -0.00494700 0.02098200 0.00279000 -0.00494700 0.02098200 0.00279000 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.44057564 5.92225306 20.38688711 T 1 0.01103100 0.00442900 0.00250200 0.01103100 0.00442900 0.00250200 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.90859967 0.03740491 22.64857124 T 1 -0.00098200 0.00188900 0.00190900 -0.00098200 0.00188900 0.00190900 -Cl 10.79052399 4.42147371 22.10063645 T 1 0.01038700 -0.00161600 0.00335500 0.01038700 -0.00161600 0.00335500 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.06318771 10.82973592 20.71209193 T 1 -0.00222500 0.00188100 -0.00380600 -0.00222500 0.00188100 -0.00380600 -Cl 2.49260405 7.61961409 18.80893721 T 1 0.00033400 -0.00387300 -0.00567700 0.00033400 -0.00387300 -0.00567700 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.06434641 2.22741218 23.01796038 T 1 -0.01264100 0.00928900 0.00046200 -0.01264100 0.00928900 0.00046200 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.91516519 5.17064966 20.37781967 T 1 0.00936700 0.00176900 -0.00888500 0.00936700 0.00176900 -0.00888500 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.86709350 0.80588334 23.69553169 T 1 0.00893800 -0.00341900 -0.00931600 0.00893800 -0.00341900 -0.00931600 -Cl 4.81579537 7.67735618 21.28023256 T 1 -0.01352600 -0.01075800 -0.00097600 -0.01352600 -0.01075800 -0.00097600 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.93699468 6.44803035 24.74082852 T 2 -0.02452200 -0.03015600 -0.04869200 -0.02452200 -0.03015600 -0.04869200 -H 8.91915759 6.13589984 24.83784080 T 2 -0.01519900 -0.02463400 -0.02799300 -0.01519900 -0.02463400 -0.02799300 -H 7.54655570 6.35145951 25.69424331 T 2 -0.01482000 -0.05011500 -0.02047900 -0.01482000 -0.05011500 -0.02047900 -O 8.08259535 7.89986280 24.60537764 T 2 -0.03008000 -0.04680000 -0.03427900 -0.03008000 -0.04680000 -0.03427900 -H 7.55657066 8.11567505 23.81082580 T 2 -0.02462700 -0.03792600 -0.02751300 -0.02462700 -0.03792600 -0.02751300 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.35128828 energy=-328.35128828 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.19297058 10.15491750 19.95225319 T 1 0.00207300 0.00592400 -0.00257700 0.00207300 0.00592400 -0.00257700 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.49939235 3.52242362 22.32461769 T 1 0.00290100 -0.01219600 0.00382100 0.00290100 -0.01219600 0.00382100 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 10.27071423 5.98370459 20.25230573 T 1 0.00013300 0.00568800 -0.00182600 0.00013300 0.00568800 -0.00182600 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.70055662 11.76936849 18.88867982 T 1 -0.00896800 0.00259300 0.00907100 -0.00896800 0.00259300 0.00907100 -Cl 4.08834795 4.41109791 22.18951100 T 1 0.01192300 0.00056000 0.00937100 0.01192300 0.00056000 0.00937100 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.81962189 10.60034007 20.81345080 T 1 0.00055500 0.00315200 -0.00031100 0.00055500 0.00315200 -0.00031100 -Cl -4.37210009 7.63985005 18.72982893 T 1 0.00150300 0.00231300 0.00641400 0.00150300 0.00231300 0.00641400 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.37793580 2.00370821 23.22168677 T 1 -0.00674900 0.00128600 -0.00206200 -0.00674900 0.00128600 -0.00206200 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.10907668 4.93101987 20.42541630 T 1 -0.00231800 -0.00978800 0.00414900 -0.00231800 -0.00978800 0.00414900 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.88183176 0.71334233 23.80007991 T 1 0.01049600 0.00124000 -0.00190700 0.01049600 0.00124000 -0.00190700 -Cl -2.16320152 7.69501036 21.32318328 T 1 -0.00406300 -0.01012500 0.00038000 -0.00406300 -0.01012500 0.00038000 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.58664307 10.26919816 19.80962689 T 1 0.00063500 -0.00403100 -0.00031300 0.00063500 -0.00403100 -0.00031300 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.78105026 4.56687690 22.91813402 T 1 0.00962400 0.03404100 0.02288900 0.00962400 0.03404100 0.02288900 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.43186406 5.93110986 20.37164522 T 1 0.01520400 0.00947500 0.00424600 0.01520400 0.00947500 0.00424600 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.91171880 0.02535320 22.65193343 T 1 -0.00470400 0.00347000 0.00370100 -0.00470400 0.00347000 0.00370100 -Cl 10.79105399 4.41992369 22.10303540 T 1 0.00123900 0.00184500 0.00205000 0.00123900 0.00184500 0.00205000 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.06271779 10.80889066 20.71051407 T 1 -0.00635300 0.00770500 -0.00882900 -0.00635300 0.00770500 -0.00882900 -Cl 2.49229478 7.62276163 18.78755738 T 1 -0.00393800 -0.00676300 -0.00325400 -0.00393800 -0.00676300 -0.00325400 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.07694612 2.21100262 23.03225440 T 1 -0.01153400 0.01089900 -0.00519000 -0.01153400 0.01089900 -0.00519000 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.91685607 5.15039257 20.37197002 T 1 0.00551900 0.00389300 0.00154500 0.00551900 0.00389300 0.00154500 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.86483489 0.80039460 23.69790043 T 1 0.00864800 -0.00005000 -0.00702200 0.00864800 -0.00005000 -0.00702200 -Cl 4.81866784 7.67643317 21.25248471 T 1 -0.01841800 -0.01758000 -0.00012700 -0.01841800 -0.01758000 -0.00012700 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.09027919 6.72150402 25.02321612 T 2 -0.00635000 -0.02233200 -0.03006900 -0.00635000 -0.02233200 -0.03006900 -H 9.04414690 6.34083526 25.15166173 T 2 -0.03034600 -0.02756500 -0.02943700 -0.03034600 -0.02756500 -0.02943700 -H 7.66682313 6.66451575 25.96637103 T 2 -0.01194200 -0.05384300 -0.05588200 -0.01194200 -0.05384300 -0.05588200 -O 8.34666843 8.15914849 24.88022091 T 2 -0.01991800 -0.03775400 -0.01158700 -0.01991800 -0.03775400 -0.01158700 -H 7.86299716 8.39430819 24.06547064 T 2 -0.03191700 -0.02396600 -0.04706400 -0.03191700 -0.02396600 -0.04706400 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.25382089 energy=-328.25382089 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.20010689 10.17544790 19.95097712 T 1 0.00194200 -0.00002600 -0.00047400 0.00194200 -0.00002600 -0.00047400 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.48692990 3.57297390 22.34782086 T 1 0.00128800 -0.01259500 0.00225000 0.00128800 -0.01259500 0.00225000 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 10.27382991 5.97735373 20.25521231 T 1 0.00155700 0.00306100 -0.00668700 0.00155700 0.00306100 -0.00668700 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.70798786 11.77717360 18.88235575 T 1 -0.00466100 0.00234800 0.00967700 -0.00466100 0.00234800 0.00967700 -Cl 4.00837383 4.40588195 22.17582460 T 1 0.00858100 -0.00159400 0.00677400 0.00858100 -0.00159400 0.00677400 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.81945637 10.61672961 20.81054250 T 1 -0.00204400 0.00130800 -0.00238100 -0.00204400 0.00130800 -0.00238100 -Cl -4.38526010 7.64230099 18.74732250 T 1 0.00078500 0.00022900 0.00362600 0.00078500 0.00022900 0.00362600 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.37124199 2.01127957 23.21331227 T 1 -0.00616200 0.00093200 -0.00047800 -0.00616200 0.00093200 -0.00047800 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.07625329 4.95711767 20.39906427 T 1 0.00076000 -0.00284100 0.00410700 0.00076000 -0.00284100 0.00410700 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.90111089 0.73337131 23.79198641 T 1 0.00716600 -0.00262300 -0.00140300 0.00716600 -0.00262300 -0.00140300 -Cl -2.12456385 7.67897820 21.28780763 T 1 -0.00299100 -0.00230700 0.00700400 -0.00299100 -0.00230700 0.00700400 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.60030699 10.26353299 19.82231210 T 1 -0.00080000 -0.00231800 0.00038900 -0.00080000 -0.00231800 0.00038900 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.66149663 4.32960419 22.77138133 T 1 0.00501200 0.02201900 0.01099900 0.00501200 0.02201900 0.01099900 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.40616422 5.94095771 20.34456433 T 1 0.00818800 0.00503700 0.00224500 0.00818800 0.00503700 0.00224500 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.10147449 11.87559135 18.76585719 T 1 -0.00756200 0.00344200 0.00788200 -0.00756200 0.00344200 0.00788200 -Cl 10.78815501 4.42260770 22.10958525 T 1 0.00139500 0.00003800 -0.00046400 0.00139500 0.00003800 -0.00046400 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05645936 10.76482800 20.71092855 T 1 -0.00355000 0.00560900 -0.00808900 -0.00355000 0.00560900 -0.00808900 -Cl 2.48669763 7.62961475 18.75926405 T 1 -0.00339900 -0.00221600 -0.00115900 -0.00339900 -0.00221600 -0.00115900 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.13005555 2.15754173 23.05557354 T 1 -0.00454200 -0.00107200 -0.00518400 -0.00454200 -0.00107200 -0.00518400 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.91903717 5.10985744 20.35610872 T 1 -0.00166200 0.00288800 0.00030400 -0.00166200 0.00288800 0.00030400 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.86158824 0.79723957 23.70182918 T 1 0.00566600 -0.00145000 -0.00558400 0.00566600 -0.00145000 -0.00558400 -Cl 4.80400594 7.66336809 21.23447126 T 1 -0.01289500 -0.01024000 0.00100400 -0.01289500 -0.01024000 0.00100400 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.21888234 6.99020715 25.31302900 T 2 0.00732500 -0.00255200 -0.04530400 0.00732500 -0.00255200 -0.04530400 -H 9.14477030 6.54429396 25.43015901 T 2 -0.00151500 -0.01695900 -0.01734400 -0.00151500 -0.01695900 -0.01734400 -H 7.82813935 7.01750694 26.27069627 T 2 -0.02500800 -0.03267400 -0.01854200 -0.02500800 -0.03267400 -0.01854200 -O 8.57208585 8.39352539 25.06816748 T 2 -0.01364900 -0.01288300 0.00322000 -0.01364900 -0.01288300 0.00322000 -H 8.06475580 8.60447089 24.26135114 T 2 -0.01426500 -0.01265800 -0.02091800 -0.01426500 -0.01265800 -0.02091800 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.2003548 energy=-328.2003548 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.21359044 10.20229327 19.93965579 T 1 0.00235100 -0.00282100 0.00349500 0.00235100 -0.00282100 0.00349500 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.45968783 3.67473599 22.40208567 T 1 -0.00030900 -0.01314400 -0.00066600 -0.00030900 -0.01314400 -0.00066600 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 10.27917320 5.97283023 20.25672408 T 1 0.00725000 0.00951100 -0.00419000 0.00725000 0.00951100 -0.00419000 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.72281852 11.79303809 18.86880712 T 1 -0.00130200 0.00329800 0.00882700 -0.00130200 0.00329800 0.00882700 -Cl 3.94935839 4.40863468 22.16954144 T 1 0.00341400 -0.00414700 0.00566800 0.00341400 -0.00414700 0.00566800 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.82441692 10.64129955 20.80102290 T 1 -0.00224000 0.00066700 -0.00176700 -0.00224000 0.00066700 -0.00176700 -Cl -4.39651569 7.64739003 18.76563915 T 1 0.00222700 -0.00203600 0.00342300 0.00222700 -0.00203600 0.00342300 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.35786669 2.02785464 23.19747873 T 1 -0.00474400 -0.00027700 0.00109200 -0.00474400 -0.00027700 0.00109200 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05902202 4.97832133 20.38110175 T 1 -0.00171300 -0.00106500 0.00164300 -0.00171300 -0.00106500 0.00164300 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.92315476 0.75748304 23.78414890 T 1 0.00236700 -0.00409800 -0.00130200 0.00236700 -0.00409800 -0.00130200 -Cl -2.07990242 7.66127553 21.25211982 T 1 -0.01067000 -0.00274000 0.00671800 -0.01067000 -0.00274000 0.00671800 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.61840739 10.25119318 19.83985386 T 1 -0.00200000 -0.00051000 0.00019000 -0.00200000 -0.00051000 0.00019000 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.56901937 4.11234926 22.63311605 T 1 0.00907700 0.01238500 0.01104100 0.00907700 0.01238500 0.01104100 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.39310739 5.95034290 20.32717351 T 1 -0.00055500 0.00248100 0.00414800 -0.00055500 0.00248100 0.00414800 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.11935696 11.84944265 18.77505339 T 1 -0.00546700 0.00429900 0.01133700 -0.00546700 0.00429900 0.01133700 -Cl 10.78747703 4.42874016 22.11900205 T 1 -0.00060900 -0.00235700 -0.00195100 -0.00060900 -0.00235700 -0.00195100 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05769134 10.72937051 20.71622564 T 1 -0.00423800 0.00086600 -0.00717200 -0.00423800 0.00086600 -0.00717200 -Cl 2.48597763 7.63499671 18.74127670 T 1 -0.00624000 0.00262500 -0.00780100 -0.00624000 0.00262500 -0.00780100 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.17860242 2.10961289 23.07710471 T 1 -0.00651100 0.00699800 -0.00355900 -0.00651100 0.00699800 -0.00355900 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.92508955 5.07252784 20.34029620 T 1 -0.00691500 0.00192500 0.00322600 -0.00691500 0.00192500 0.00322600 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.85259613 0.79258351 23.70744241 T 1 0.00369500 -0.00129400 -0.00378900 0.00369500 -0.00129400 -0.00378900 -Cl 4.79162732 7.66117802 21.22689967 T 1 -0.00353500 -0.00473600 0.00319000 -0.00353500 -0.00473600 0.00319000 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.31520080 7.23694772 25.58500943 T 2 0.00414600 0.00658800 -0.02462100 0.00414600 0.00658800 -0.02462100 -H 9.17241566 6.65961670 25.62732802 T 2 0.00755100 -0.00276000 -0.01068900 0.00755100 -0.00276000 -0.01068900 -H 8.09353504 7.43416895 26.57675564 T 2 -0.02574900 -0.03195100 -0.01461200 -0.02574900 -0.03195100 -0.01461200 -O 8.82236926 8.52707278 25.10113722 T 2 -0.00331700 0.00076900 -0.00798500 -0.00331700 0.00076900 -0.00798500 -H 8.20778466 8.73189392 24.37099847 T 2 -0.00387500 -0.01137800 -0.00482000 -0.00387500 -0.01137800 -0.00482000 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.17275963 energy=-328.17275963 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.23127761 10.22790747 19.92283087 T 1 0.00187700 -0.00430000 0.00458700 0.00187700 -0.00430000 0.00458700 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.41908587 3.81776729 22.46849440 T 1 0.00078600 -0.01204800 0.00036000 0.00078600 -0.01204800 0.00036000 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 10.28660554 5.96952813 20.26055754 T 1 0.00149100 0.00676100 -0.00554100 0.00149100 0.00676100 -0.00554100 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -6.74148608 11.81342063 18.85335027 T 1 0.00051700 0.00151500 0.00648000 0.00051700 0.00151500 0.00648000 -Cl 3.91565498 4.41653839 22.16792107 T 1 0.00168000 -0.00347100 0.00334200 0.00168000 -0.00347100 0.00334200 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -5.82736993 10.67580609 20.79180072 T 1 -0.00238500 0.00178100 -0.00328100 -0.00238500 0.00178100 -0.00328100 -Cl -4.40560504 7.65247371 18.78509520 T 1 0.00380000 -0.00490500 0.00186800 0.00380000 -0.00490500 0.00186800 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.33370874 2.05592335 23.17089315 T 1 -0.00400600 0.00025000 -0.00030700 -0.00400600 0.00025000 -0.00030700 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.04945957 5.00598132 20.37022762 T 1 -0.00225000 -0.00138700 -0.00058000 -0.00225000 -0.00138700 -0.00058000 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.93591676 0.78050534 23.76923187 T 1 0.00267200 -0.00192400 -0.00210800 0.00267200 -0.00192400 -0.00210800 -Cl -2.04057184 7.64530813 21.22517303 T 1 -0.00801000 -0.00263000 0.00225200 -0.00801000 -0.00263000 0.00225200 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.63060229 10.23725964 19.85353529 T 1 -0.00000200 -0.00051800 -0.00054400 -0.00000200 -0.00051800 -0.00054400 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.50984217 3.94153199 22.51309402 T 1 0.00193200 0.00594900 0.00933900 0.00193200 0.00594900 0.00933900 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 3.38908318 5.96038954 20.31740758 T 1 -0.00316400 -0.00266300 0.00322200 -0.00316400 -0.00266300 0.00322200 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.13427189 11.83133417 18.78552238 T 1 -0.00396300 0.00361900 0.00589500 -0.00396300 0.00361900 0.00589500 -Cl 10.79328884 4.43142099 22.12715527 T 1 -0.00013700 -0.00246200 0.00004900 -0.00013700 -0.00246200 0.00004900 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 1.05587583 10.70291018 20.72286127 T 1 -0.00170500 0.00005300 -0.00269900 -0.00170500 0.00005300 -0.00269900 -Cl 2.48853040 7.64128220 18.72843851 T 1 -0.00415700 0.00447000 -0.00490700 -0.00415700 0.00447000 -0.00490700 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 8.21114320 2.07869415 23.09706321 T 1 0.00025900 -0.00105200 -0.00237400 0.00025900 -0.00105200 -0.00237400 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 7.93419876 5.03728986 20.32627673 T 1 -0.00270900 0.00252400 0.00374900 -0.00270900 0.00252400 0.00374900 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 11.83902479 0.78032157 23.71721610 T 1 0.00168400 -0.00050900 -0.00245900 0.00168400 -0.00050900 -0.00245900 -Cl 4.78836298 7.66433178 21.22250898 T 1 0.00242600 -0.00205500 0.00059700 0.00242600 -0.00205500 0.00059700 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.35438988 7.39279885 25.74627499 T 2 0.00000100 -0.00339700 -0.00907600 0.00000100 -0.00339700 -0.00907600 -H 9.05855652 6.63727962 25.69712452 T 2 0.00864100 0.00004000 -0.00908000 0.00864100 0.00004000 -0.00908000 -H 8.43659278 7.75377566 26.71302523 T 2 -0.01810300 -0.01953200 -0.01140500 -0.01810300 -0.01953200 -0.01140500 -O 8.96730458 8.45612885 24.94038735 T 2 -0.00933600 0.00888700 -0.00948000 -0.00933600 0.00888700 -0.00948000 -H 8.22874299 8.72188217 24.35945696 T 2 0.00428400 -0.00265800 -0.00356600 0.00428400 -0.00265800 -0.00356600 -85 -Lattice="13.781439781188965 0.0 -0.1072487011551857 -6.824007511138916 11.878798484802246 -3.8905036449432373 0.0 0.0 37.54994201660156" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-328.16845025 energy=-328.16845025 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-328.15616282 pbc="T T T" -Na 3.27413535 1.91085541 20.85000610 F 0 0.00000000 0.00000000 0.00000000 0.06789100 -0.25122500 0.22953600 0.00000000 -Na -3.58322859 7.85025454 12.67324162 F 0 0.00000000 0.00000000 0.00000000 -0.07393200 -0.15851300 -0.42968800 0.00000000 -Na -0.14316304 6.90751505 18.22441101 F 0 0.00000000 0.00000000 0.00000000 -0.02136700 0.16309900 -0.04881800 0.00000000 -Na -0.17651920 0.96811593 13.93815136 F 0 0.00000000 0.00000000 0.00000000 -0.07160800 0.11237600 0.66565300 0.00000000 -Na -3.26061080 10.23848936 19.87860210 T 1 0.01616300 0.00907400 0.01954400 0.01616300 0.00907400 0.01954400 0.00000000 -Na 3.64994073 4.02854395 15.92591190 F 0 0.00000000 0.00000000 0.00000000 -0.03369100 0.12919800 -0.08317000 0.00000000 -Na -0.41467185 3.91771610 22.49658962 T 1 0.01503500 -0.01567000 0.00931000 0.01503500 -0.01567000 0.00931000 0.00000000 -Na 0.24323149 10.91068268 14.66100311 F 0 0.00000000 0.00000000 0.00000000 -0.03483300 -0.02625500 0.12442700 0.00000000 -Na 0.05003422 8.90909863 10.18438339 F 0 0.00000000 0.00000000 0.00000000 0.27765100 -0.69753900 0.25558100 0.00000000 -Na 0.01667807 2.96969962 18.41477013 F 0 0.00000000 0.00000000 0.00000000 0.05847100 -0.08691200 0.04799100 0.00000000 -Na 3.46203804 2.96969962 12.12963486 F 0 0.00000000 0.00000000 0.00000000 -0.03729700 0.57204500 0.37718100 0.00000000 -Na -3.39532566 8.90909863 16.46951866 F 0 0.00000000 0.00000000 0.00000000 0.01385000 0.08544200 -0.08539600 0.00000000 -Sc 10.30351391 5.98675032 20.25539683 T 1 -0.01862700 -0.01605400 -0.00508700 -0.01862700 -0.01605400 -0.00508700 0.00000000 -Sc 3.44535995 0.00000000 16.24482918 F 0 0.00000000 0.00000000 0.00000000 0.17708200 -0.59435500 0.30948500 0.00000000 -Sc 0.03335615 5.93939924 14.29957676 F 0 0.00000000 0.00000000 0.00000000 0.13098700 0.67921000 -0.78255900 0.00000000 -Sc -6.75452411 11.83382485 18.85100590 T 1 -0.00014100 -0.00762600 -0.02202100 -0.00014100 -0.00762600 -0.02202100 0.00000000 -Cl 3.91964377 4.43858553 22.17788895 T 1 0.01332200 -0.02048000 -0.02539900 0.01332200 -0.02048000 -0.02539900 0.00000000 -Cl -2.47785139 10.16725731 14.03564548 F 0 0.00000000 0.00000000 0.00000000 -0.11256400 0.24362000 -0.24244200 0.00000000 -Cl 0.93779457 4.87635994 16.44889832 F 0 0.00000000 0.00000000 0.00000000 -0.02199600 -0.08238500 0.07158800 0.00000000 -Cl -5.82755194 10.71801470 20.79642234 T 1 -0.00719700 -0.00570700 -0.00998000 -0.00719700 -0.00570700 -0.00998000 0.00000000 -Cl 9.37005758 7.67478642 18.69267668 T 1 0.01692900 -0.00271600 -0.00448600 0.01692900 -0.00271600 -0.00448600 0.00000000 -Cl 2.54456353 1.71154094 14.56350899 F 0 0.00000000 0.00000000 0.00000000 -0.14033400 -0.00876100 -0.46326500 0.00000000 -Cl -0.87108225 7.00243855 12.15025520 F 0 0.00000000 0.00000000 0.00000000 -0.00489700 -0.22068000 0.50031200 0.00000000 -Cl 5.98628139 1.06303918 20.32701874 F 0 0.00000000 0.00000000 0.00000000 0.05619400 0.19878300 0.06756800 0.00000000 -Cl -2.28559732 4.62820482 18.70279503 F 0 0.00000000 0.00000000 0.00000000 -0.08194000 0.11180100 0.06620100 0.00000000 -Cl -2.25224113 10.56760406 10.47240829 F 0 0.00000000 0.00000000 0.00000000 0.21043000 0.44277000 -0.21668900 0.00000000 -Cl 1.30559070 2.09420199 23.14128591 T 1 -0.00480500 -0.02581300 0.00133800 -0.00480500 -0.02581300 0.00133800 0.00000000 -Cl 1.17943013 8.13021183 14.94493771 F 0 0.00000000 0.00000000 0.00000000 -0.06091800 -0.16458600 -0.01960000 0.00000000 -Cl 2.35230970 7.25059366 9.89635849 F 0 0.00000000 0.00000000 0.00000000 -0.20733400 0.40253100 0.03324100 0.00000000 -Cl 2.31895351 1.31119430 18.12674713 F 0 0.00000000 0.00000000 0.00000000 0.04697400 0.08566600 -0.12218900 0.00000000 -Cl -1.07936168 9.68798637 17.94047737 F 0 0.00000000 0.00000000 0.00000000 -0.04366300 -0.10656600 0.06796500 0.00000000 -Cl -1.11271787 3.74858665 13.65421677 F 0 0.00000000 0.00000000 0.00000000 -0.18731300 -0.60370500 -0.26215100 0.00000000 -Cl 1.04544454 5.04793466 20.38064064 T 1 -0.00022700 -0.02144600 -0.00405200 -0.00022700 -0.02144600 -0.00405200 0.00000000 -Cl -5.47408295 10.47537231 12.11746979 F 0 0.00000000 0.00000000 0.00000000 0.14684200 0.34649700 -0.12359600 0.00000000 -Cl -2.05036497 6.62183714 15.56801796 F 0 0.00000000 0.00000000 0.00000000 0.10540100 -0.16115900 0.07866000 0.00000000 -Cl 4.92262924 0.77672613 23.75731463 T 1 0.00654500 -0.00029400 0.00379100 0.00654500 -0.00029400 0.00379100 0.00000000 -Cl -1.98250105 7.63685618 21.19041411 T 1 -0.02096300 0.00016700 0.00056000 -0.02096300 0.00016700 0.00056000 0.00000000 -Cl 5.54079533 1.40342665 16.48168564 F 0 0.00000000 0.00000000 0.00000000 -0.14569600 0.03645000 -0.11628600 0.00000000 -Cl 2.11707711 5.25696135 13.03113651 F 0 0.00000000 0.00000000 0.00000000 -0.03720900 -0.31658200 0.17986800 0.00000000 -Cl -4.74028635 11.19636059 17.37101936 F 0 0.00000000 0.00000000 0.00000000 0.02605600 -0.08524500 -0.07605200 0.00000000 -Na 10.16485500 1.91085541 20.79638100 F 0 0.00000000 0.00000000 0.00000000 0.04108300 -0.26028100 0.22185300 0.00000000 -Na 3.30749130 7.85025454 12.61961746 F 0 0.00000000 0.00000000 0.00000000 -0.07488200 -0.15865500 -0.42823100 0.00000000 -Na 6.74755669 6.90751505 18.17078590 F 0 0.00000000 0.00000000 0.00000000 -0.01253800 0.14354900 -0.08104800 0.00000000 -Na 6.71420050 0.96811593 13.88452721 F 0 0.00000000 0.00000000 0.00000000 -0.07185700 0.11229700 0.66631700 0.00000000 -Na 3.62288629 10.21150763 19.84330993 T 1 0.01188300 0.01939400 0.00235800 0.01188300 0.01939400 0.00235800 0.00000000 -Na 10.54066086 4.02854395 15.87228775 F 0 0.00000000 0.00000000 0.00000000 -0.03602000 0.12459300 -0.08988000 0.00000000 -Na 6.52612871 3.97095512 22.46740507 T 1 -0.01250300 -0.00657800 0.02117600 -0.01250300 -0.00657800 0.02117600 0.00000000 -Na 7.13395119 10.91068268 14.60737896 F 0 0.00000000 0.00000000 0.00000000 -0.03510100 -0.02880000 0.11841700 0.00000000 -Na 6.94075394 8.90909863 10.13075924 F 0 0.00000000 0.00000000 0.00000000 0.27733000 -0.69771700 0.25531000 0.00000000 -Na 6.90739775 2.96969962 18.36114693 F 0 0.00000000 0.00000000 0.00000000 0.05114500 -0.08362000 0.05958800 0.00000000 -Na 10.35275745 2.96969962 12.07601070 F 0 0.00000000 0.00000000 0.00000000 -0.03719100 0.57177900 0.37701400 0.00000000 -Na 3.49539423 8.90909863 16.41589546 F 0 0.00000000 0.00000000 0.00000000 0.01348700 0.09392700 -0.10048500 0.00000000 -Sc 3.38946940 5.97438004 20.31894642 T 1 -0.01384900 -0.04201100 0.00101700 -0.01384900 -0.04201100 0.00101700 0.00000000 -Sc 10.33607960 0.00000000 16.19120407 F 0 0.00000000 0.00000000 0.00000000 0.17046700 -0.59544500 0.31212800 0.00000000 -Sc 6.92407608 5.93939924 14.24595261 F 0 0.00000000 0.00000000 0.00000000 0.11846500 0.67472400 -0.78218600 0.00000000 -Sc 0.13172932 11.83541176 18.78732293 T 1 -0.01134300 0.00848400 -0.01280900 -0.01134300 0.00848400 -0.01280900 0.00000000 -Cl 10.78226340 4.45075677 22.12747058 T 1 -0.00552200 -0.01087500 0.01542800 -0.00552200 -0.01087500 0.01542800 0.00000000 -Cl 4.41286850 10.16725731 13.98202133 F 0 0.00000000 0.00000000 0.00000000 -0.10922300 0.24455800 -0.24267200 0.00000000 -Cl 7.82851458 4.87635994 16.39527512 F 0 0.00000000 0.00000000 0.00000000 -0.01209700 -0.07124500 0.07077600 0.00000000 -Cl 1.06076238 10.71085168 20.71852823 T 1 -0.01447500 -0.00460600 0.01267300 -0.01447500 -0.00460600 0.01267300 0.00000000 -Cl 2.50240856 7.63148686 18.70087182 T 1 -0.01000300 0.01516300 0.00654500 -0.01000300 0.01516300 0.00654500 0.00000000 -Cl 9.43528366 1.71154094 14.50988483 F 0 0.00000000 0.00000000 0.00000000 -0.13979700 -0.00799300 -0.46367500 0.00000000 -Cl 6.01963758 7.00243855 12.09663105 F 0 0.00000000 0.00000000 0.00000000 -0.00339500 -0.22006600 0.50014000 0.00000000 -Cl 12.87700176 1.06303918 20.27339363 F 0 0.00000000 0.00000000 0.00000000 0.04818900 0.21545500 0.09465500 0.00000000 -Cl 4.60512257 4.62820482 18.64917183 F 0 0.00000000 0.00000000 0.00000000 -0.07800100 0.14304500 0.10674800 0.00000000 -Cl 4.63847876 10.56760406 10.41878319 F 0 0.00000000 0.00000000 0.00000000 0.21135800 0.44294700 -0.21710300 0.00000000 -Cl 8.19542133 2.09239298 23.09817729 T 1 0.00268000 -0.00386400 -0.01042300 0.00268000 -0.00386400 -0.01042300 0.00000000 -Cl 8.07015038 8.13021183 14.89131260 F 0 0.00000000 0.00000000 0.00000000 -0.05393500 -0.16007200 -0.01031100 0.00000000 -Cl 9.24302959 7.25059366 9.84273434 F 0 0.00000000 0.00000000 0.00000000 -0.20701000 0.40211400 0.03346100 0.00000000 -Cl 9.20967293 1.31119430 18.07312202 F 0 0.00000000 0.00000000 0.00000000 0.05190400 0.08494600 -0.12680100 0.00000000 -Cl 5.81135798 9.68798637 17.88685226 F 0 0.00000000 0.00000000 0.00000000 -0.02513500 -0.10539700 0.10746600 0.00000000 -Cl 5.77800179 3.74858665 13.60059261 F 0 0.00000000 0.00000000 0.00000000 -0.18603100 -0.60326900 -0.26217300 0.00000000 -Cl 7.94129661 5.05021710 20.30374940 T 1 -0.00641200 0.00158300 0.00999800 -0.00641200 0.00158300 0.00999800 0.00000000 -Cl 1.41663682 10.47537231 12.06384468 F 0 0.00000000 0.00000000 0.00000000 0.14781500 0.34696200 -0.12471500 0.00000000 -Cl 4.84035492 6.62183714 15.51439381 F 0 0.00000000 0.00000000 0.00000000 0.11921100 -0.16412100 0.06791100 0.00000000 -Cl 11.82233347 0.77062470 23.71773501 T 1 -0.00638500 0.00366100 -0.00236800 -0.00638500 0.00366100 -0.00236800 0.00000000 -Cl 4.74650685 7.69680770 21.24585022 T 1 0.02541800 0.00554800 0.00564900 0.02541800 0.00554800 0.00564900 0.00000000 -Cl 12.43151569 1.40342665 16.42806053 F 0 0.00000000 0.00000000 0.00000000 -0.14254700 0.03927100 -0.11387500 0.00000000 -Cl 9.00779724 5.25696135 12.97751236 F 0 0.00000000 0.00000000 0.00000000 -0.03614700 -0.31574700 0.17983400 0.00000000 -Cl 2.15043330 11.19636059 17.31739616 F 0 0.00000000 0.00000000 0.00000000 0.04144600 -0.08091900 -0.09614800 0.00000000 -N 8.33277010 7.35140279 25.67956408 T 2 -0.02876900 -0.01974200 -0.03466000 -0.02876900 -0.01974200 -0.03466000 0.00000000 -H 8.94671152 6.52665825 25.57852941 T 2 0.02603900 -0.03177100 -0.00614200 0.02603900 -0.03177100 -0.00614200 0.00000000 -H 8.58363637 7.74098817 26.60402396 T 2 -0.00775000 0.01636000 0.02081900 -0.00775000 0.01636000 0.02081900 0.00000000 -O 8.92446291 8.30909548 24.73804226 T 2 0.00332800 0.01433300 -0.02874600 0.00332800 0.01433300 -0.02874600 0.00000000 -H 8.14054958 8.62178098 24.24718370 T 2 -0.00059800 0.00964500 0.00029900 -0.00059800 0.00964500 0.00029900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz deleted file mode 100644 index ba73c5687..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_20_6868_18_222-0.xyz +++ /dev/null @@ -1,880 +0,0 @@ -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-591.57795086 energy=-591.57795086 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-591.59619657 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00033600 0.34735700 -0.56141000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00111600 -0.07639500 -0.23709100 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00198400 0.14332900 0.46314700 0.00000000 -Al 2.20865075 9.12134783 17.55957993 T 1 0.00048400 0.00847800 -0.00565200 0.00048400 0.00847800 -0.00565200 0.00000000 -Al 2.22055671 1.98636728 20.42319322 T 1 0.00441800 -0.00232300 -0.00860800 0.00441800 -0.00232300 -0.00860800 0.00000000 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 -0.00010700 -0.59990800 -0.02308100 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00081300 0.02811500 -0.48519100 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00282800 -0.15418600 -0.18100700 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00008200 0.04083700 0.18706100 0.00000000 -Al 4.44745185 5.56297876 19.08785166 T 1 -0.00976100 0.00674100 -0.01245900 -0.00976100 0.00674100 -0.01245900 0.00000000 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 -0.00265700 0.07042800 -0.22977900 0.00000000 -Ir 4.43704001 10.57158446 17.72371750 T 1 0.00241500 -0.00726600 0.00333300 0.00241500 -0.00726600 0.00333300 0.00000000 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 -0.00084200 0.67758400 1.26025500 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00059000 -0.54890000 -0.64737600 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00095600 -0.05134500 -0.19468900 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.02450100 0.08586000 -0.02645500 0.00000000 -Ir 4.43891717 0.55508574 20.11856070 T 1 -0.00149400 0.01211600 0.00484600 -0.00149400 0.01211600 0.00484600 0.00000000 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00005800 0.80391300 1.10754300 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 -0.00237400 0.17352200 0.18658600 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00337400 0.18812100 0.40486200 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00860100 -0.02565100 0.04788100 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 -0.00570400 -0.61340600 -0.53335800 0.00000000 -Ir 2.23188443 7.00223114 19.19999384 T 1 -0.00522400 -0.00142500 -0.00947100 -0.00522400 -0.00142500 -0.00947100 0.00000000 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00036100 -0.74235200 0.74422600 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00050900 -0.18574300 -0.02147600 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00052600 -0.11746400 -0.06536900 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00219700 0.23048000 0.34364500 0.00000000 -Ir 2.22277696 4.11083453 18.76731192 T 1 0.00011200 -0.02019400 0.03504500 0.00011200 -0.02019400 0.03504500 0.00000000 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00109000 0.99842700 2.06912300 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00069200 0.03543700 -0.06155300 0.00000000 -Sc 4.44270734 8.60663687 19.60388557 T 1 0.00298800 0.03379000 -0.01913800 0.00298800 0.03379000 -0.01913800 0.00000000 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 -0.00021700 0.06699000 -0.98803000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 -0.00066300 -0.06794300 -0.43841300 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 -0.00942300 0.03432400 0.01395000 0.00000000 -Sc 4.43918443 2.60638013 18.52827084 T 1 0.00060500 0.00234900 0.00158300 0.00060500 0.00234900 0.00158300 0.00000000 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00011200 -0.15103000 -1.06317600 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00070200 -0.08851100 -0.02669600 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00168100 -0.20237300 -0.26961700 0.00000000 -Sc 2.21769483 12.09300117 18.28740474 T 1 0.00342300 0.01357300 0.01664300 0.00342300 0.01357300 0.01664300 0.00000000 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00039400 -0.31543900 -0.77126100 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 -0.00017500 0.34719200 -0.55904100 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 -0.00044100 -0.07707100 -0.23888600 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 -0.00180200 0.14415500 0.46623100 0.00000000 -Al 6.66636811 9.12916758 17.54880718 T 1 -0.00322500 -0.00281200 -0.00775400 -0.00322500 -0.00281200 -0.00775400 0.00000000 -Al 6.65641175 1.99321639 20.42223962 T 1 0.00483300 -0.00218400 -0.00812300 0.00483300 -0.00218400 -0.00812300 0.00000000 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00033700 -0.59913200 -0.02210900 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00032000 0.02879300 -0.48437300 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 -0.00087800 -0.17518100 -0.22580800 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00036600 0.05261200 0.18656500 0.00000000 -Al 8.87969433 5.57734764 19.07075889 T 1 0.00223900 0.00109500 -0.01606100 0.00223900 0.00109500 -0.01606100 0.00000000 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00525100 0.06875100 -0.22674500 0.00000000 -Ir -0.00037003 10.57870304 17.71789577 T 1 -0.00685900 -0.00849900 0.00807000 -0.00685900 -0.00849900 0.00807000 0.00000000 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00119600 0.67780800 1.26013400 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00073300 -0.54759000 -0.64465100 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00151800 -0.05238600 -0.19802100 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 -0.00188700 0.07078100 -0.02464400 0.00000000 -Ir 8.87933981 0.56078138 20.11814569 T 1 -0.00223400 -0.00212800 0.00475800 -0.00223400 -0.00212800 0.00475800 0.00000000 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 -0.00008600 0.80351000 1.10830200 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00269800 0.17315900 0.18159300 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00177100 0.18987200 0.40847600 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 -0.00641000 -0.02296300 0.02657600 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00469600 -0.60847200 -0.52725300 0.00000000 -Ir 6.66240918 7.01803794 19.18586311 T 1 -0.00025700 0.01418700 0.00633300 -0.00025700 0.01418700 0.00633300 0.00000000 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00060600 -0.74733100 0.74747500 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00002900 -0.18576300 -0.02005700 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00006900 -0.11955300 -0.08160800 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 -0.01152000 0.24041200 0.33598400 0.00000000 -Ir 6.65944945 4.10361964 18.76412896 T 1 0.00267700 -0.00767700 0.01778600 0.00267700 -0.00767700 0.01778600 0.00000000 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 -0.00127100 1.00084200 2.07006200 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00088100 0.03491300 -0.06193400 0.00000000 -Sc 8.85449851 8.64315135 19.66729345 T 1 -0.01917100 0.00548000 -0.00024100 -0.01917100 0.00548000 -0.00024100 0.00000000 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00007100 0.06641800 -0.98791200 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00065100 -0.07018600 -0.44380600 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00602600 0.02793700 0.01769200 0.00000000 -Sc 0.00118915 2.61053490 18.52775664 T 1 0.00343600 -0.00200300 0.00806500 0.00343600 -0.00200300 0.00806500 0.00000000 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00006500 -0.15241800 -1.06522000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00070400 -0.08281900 -0.03049000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00002500 -0.20254500 -0.24489900 0.00000000 -Sc 6.65993646 12.09500957 18.28556479 T 1 -0.00269600 0.01561400 0.00924000 -0.00269600 0.01561400 0.00924000 0.00000000 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00061500 -0.31570700 -0.77039900 0.00000000 -C 0.11326681 7.94516465 22.99661577 T 2 -0.00449400 -0.00757800 0.00746300 -0.00449400 -0.00757800 0.00746300 0.00000000 -H 0.82716001 7.94218795 23.83785946 T 2 -0.01383500 0.00008700 -0.00449100 -0.01383500 0.00008700 -0.00449100 0.00000000 -H 8.12708307 8.57391803 23.25244489 T 2 0.02198300 0.00018100 0.00364500 0.02198300 0.00018100 0.00364500 0.00000000 -H 8.65417346 6.91861337 22.77637478 T 2 -0.00095300 0.00894400 0.00784300 -0.00095300 0.00894400 0.00784300 0.00000000 -H 1.46446319 7.93538045 21.48348631 T 2 0.01367600 0.00308400 -0.00398300 0.01367600 0.00308400 -0.00398300 0.00000000 -O 0.74050390 8.54467021 21.82406019 T 2 -0.00654100 -0.01374800 0.00684800 -0.00654100 -0.01374800 0.00684800 0.00000000 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80786066 energy=-590.80786066 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21953511 9.13135773 17.54377521 T 1 0.00100700 -0.00211300 0.00198000 0.00100700 -0.00211300 0.00198000 -Al 2.21878446 2.00053718 20.42063448 T 1 0.00266900 -0.00282100 0.00622900 0.00266900 -0.00282100 0.00622900 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43810310 5.56613201 19.08075721 T 1 0.00551900 -0.00547600 0.00127900 0.00551900 -0.00547600 0.00127900 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44015444 10.57601890 17.72577877 T 1 -0.00235200 -0.00328600 -0.00157500 -0.00235200 -0.00328600 -0.00157500 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43960980 0.55942481 20.11843250 T 1 -0.00065800 0.00137500 0.00286200 -0.00065800 0.00137500 0.00286200 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21915831 7.02199939 19.18574574 T 1 -0.00034100 -0.00103000 -0.00001400 -0.00034100 -0.00103000 -0.00001400 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21889028 4.10393242 18.76290346 T 1 0.00448700 0.00199200 -0.00193300 0.00448700 0.00199200 -0.00193300 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43773602 8.61946325 19.60656827 T 1 0.00486700 0.00057200 -0.00321200 0.00486700 0.00057200 -0.00321200 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43961140 2.60797867 18.52858752 T 1 0.00169300 0.01131500 -0.00369900 0.00169300 0.01131500 -0.00369900 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.22001765 12.10061143 18.29138758 T 1 -0.00218900 -0.00367100 -0.00050300 -0.00218900 -0.00367100 -0.00050300 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66068054 9.13085232 17.54523868 T 1 -0.00558800 -0.00288800 0.00092600 -0.00558800 -0.00288800 0.00092600 -Al 6.65861437 1.99934594 20.42164907 T 1 0.00392600 -0.00084800 0.00074000 0.00392600 -0.00084800 0.00074000 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.87989576 5.56578460 19.08074983 T 1 -0.00250500 -0.00250500 0.00169600 -0.00250500 -0.00250500 0.00169600 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87952527 10.57583500 17.72587493 T 1 0.00190500 -0.00219700 -0.00233100 0.00190500 -0.00219700 -0.00233100 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87921906 0.55909430 20.11784514 T 1 0.00074600 0.00341700 0.00297300 0.00074600 0.00341700 0.00297300 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65889413 7.02140931 19.18759767 T 1 0.00224000 0.00038500 0.00008000 0.00224000 0.00038500 0.00008000 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65904620 4.10565128 18.76495246 T 1 0.00088000 -0.00008200 -0.00633000 0.00088000 -0.00008200 -0.00633000 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88057456 8.61859585 19.60726956 T 1 -0.00252800 0.00286700 0.00944400 -0.00252800 0.00286700 0.00944400 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00084513 2.60852723 18.52840605 T 1 -0.00355900 0.00545900 -0.00055800 -0.00355900 0.00545900 -0.00055800 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65972532 12.09991285 18.29198290 T 1 -0.00124400 -0.00055200 -0.00179600 -0.00124400 -0.00055200 -0.00179600 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.62658413 8.53961217 27.42582198 T 2 0.01459100 -0.01286300 0.00348100 0.01459100 -0.01286300 0.00348100 -H 0.56581264 7.69011109 28.13426798 T 2 -0.00911200 0.00918800 0.00476600 -0.00911200 0.00918800 0.00476600 -H 10.51959704 8.96929499 27.48860564 T 2 -0.02118600 0.01194900 -0.01218600 -0.02118600 0.01194900 -0.01218600 -H 8.77389205 9.31598879 27.72534758 T 2 0.00651400 -0.01491300 0.00023400 0.00651400 -0.01491300 0.00023400 -H -0.40798316 7.64935283 26.00256140 T 2 0.00371000 0.00549100 0.00917700 0.00371000 0.00549100 0.00917700 -O 0.44312058 8.11869407 26.06096900 T 2 0.00716200 0.00530100 -0.01366900 0.00716200 0.00530100 -0.01366900 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.81102518 energy=-590.81102518 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21978753 9.13035210 17.54379283 T 1 -0.00074000 0.00179100 0.00266100 -0.00074000 0.00179100 0.00266100 -Al 2.21912660 1.99930800 20.42086186 T 1 0.00231600 0.00069200 0.00666400 0.00231600 0.00069200 0.00666400 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43978141 5.56495340 19.08070424 T 1 0.00044000 -0.00036700 0.00050000 0.00044000 -0.00036700 0.00050000 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44001962 10.57555829 17.72634224 T 1 -0.00076800 -0.00078600 -0.00574000 -0.00076800 -0.00078600 -0.00574000 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43967189 0.55890082 20.11836306 T 1 -0.00088500 0.00028600 0.00175700 -0.00088500 0.00028600 0.00175700 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22011332 7.02169308 19.18583320 T 1 -0.00214200 -0.00500800 0.00148800 -0.00214200 -0.00500800 0.00148800 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21924930 4.10402996 18.76283508 T 1 0.00449400 0.00108800 -0.00074000 0.00449400 0.00108800 -0.00074000 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43841975 8.61867839 19.60613628 T 1 0.00418100 0.00362400 0.00497500 0.00418100 0.00362400 0.00497500 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43915133 2.60774980 18.52859869 T 1 0.00651800 0.01032700 -0.00323300 0.00651800 0.01032700 -0.00323300 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21980664 12.09969851 18.29134449 T 1 -0.00138200 -0.00141600 0.00005700 -0.00138200 -0.00141600 0.00005700 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66017722 9.13070945 17.54548209 T 1 0.00044900 -0.00211100 0.00033100 0.00044900 -0.00211100 0.00033100 -Al 6.65878889 1.99922871 20.42123714 T 1 0.00225300 -0.00004500 0.00254900 0.00225300 -0.00004500 0.00254900 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88003625 5.56525687 19.08019472 T 1 -0.00248300 -0.00023000 0.00261300 -0.00248300 -0.00023000 0.00261300 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88034437 10.57488821 17.72614449 T 1 -0.00390700 -0.00140600 -0.00311600 -0.00390700 -0.00140600 -0.00311600 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87928877 0.55954016 20.11847644 T 1 0.00113200 -0.00142200 0.00060300 0.00113200 -0.00142200 0.00060300 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65987213 7.02190453 19.18714222 T 1 0.00142400 -0.00467200 -0.00195900 0.00142400 -0.00467200 -0.00195900 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65956521 4.10461574 18.76373175 T 1 -0.00162300 0.00063900 -0.00434800 -0.00162300 0.00063900 -0.00434800 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88097557 8.61813804 19.60893342 T 1 -0.00312400 0.00196700 0.00272100 -0.00312400 0.00196700 0.00272100 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00021143 2.60843548 18.52878067 T 1 -0.00570000 0.00363300 -0.00297100 -0.00570000 0.00363300 -0.00297100 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66011087 12.09945789 18.29198310 T 1 -0.00077300 -0.00071700 -0.00229300 -0.00077300 -0.00071700 -0.00229300 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.58919540 9.02779878 27.38861687 T 2 0.01406300 -0.00544000 0.00974300 0.01406300 -0.00544000 0.00974300 -H 0.86300874 8.24106027 28.11871672 T 2 0.00877300 0.00693500 0.00160100 0.00877300 0.00693500 0.00160100 -H 10.36749686 9.62679133 27.16813478 T 2 -0.01574600 0.01219800 0.01472800 -0.01574600 0.01219800 0.01472800 -H 8.70372306 9.68924894 27.84139864 T 2 0.00262600 0.00151300 0.00249300 0.00262600 0.00151300 0.00249300 -H -0.56674186 7.84314988 26.31733105 T 2 -0.01478300 0.00656500 0.00471000 -0.01478300 0.00656500 0.00471000 -O 0.15177325 8.47379789 26.13462232 T 2 0.01739000 -0.00924200 -0.03902100 0.01739000 -0.00924200 -0.03902100 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80984378 energy=-590.80984378 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21985092 9.13017578 17.54456320 T 1 0.00125600 0.00142100 0.00132400 0.00125600 0.00142100 0.00132400 -Al 2.21967675 2.00003938 20.42154341 T 1 0.00217100 -0.00269200 0.00152000 0.00217100 -0.00269200 0.00152000 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.44012302 5.56528695 19.08104637 T 1 0.00070600 0.00069400 0.00094500 0.00070600 0.00069400 0.00094500 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44043043 10.57562931 17.72555384 T 1 -0.00094900 0.00076100 0.00295400 -0.00094900 0.00076100 0.00295400 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44035591 0.55945742 20.11855465 T 1 -0.00142700 -0.00068100 0.00076500 -0.00142700 -0.00068100 0.00076500 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22035816 7.02133983 19.18662865 T 1 -0.00073400 0.00097800 -0.00015000 -0.00073400 0.00097800 -0.00015000 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21995802 4.10472618 18.76362920 T 1 0.00068500 -0.00249600 -0.00282300 0.00068500 -0.00249600 -0.00282300 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999296 8.61924807 19.60676441 T 1 0.00134200 -0.00094300 -0.00131100 0.00134200 -0.00094300 -0.00131100 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43993235 2.60844225 18.52860847 T 1 0.00019500 0.00296300 0.00037100 0.00019500 0.00296300 0.00037100 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21983549 12.09962894 18.29124553 T 1 0.00131000 0.00019600 -0.00001900 0.00131000 0.00019600 -0.00001900 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66049748 9.13059931 17.54495955 T 1 -0.00016500 -0.00164900 0.00035600 -0.00016500 -0.00164900 0.00035600 -Al 6.65959349 1.99993002 20.42142568 T 1 0.00109200 -0.00197200 0.00163000 0.00109200 -0.00197200 0.00163000 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88029096 5.56539466 19.08039197 T 1 -0.00032700 -0.00066000 0.00357600 -0.00032700 -0.00066000 0.00357600 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88040085 10.57444043 17.72616881 T 1 -0.00170700 0.00082500 0.00015900 -0.00170700 0.00082500 0.00015900 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87992437 0.55987304 20.11840865 T 1 0.00055700 -0.00235200 0.00121200 0.00055700 -0.00235200 0.00121200 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.66076176 7.02128908 19.18693700 T 1 0.00147000 -0.00065300 0.00080100 0.00147000 -0.00065300 0.00080100 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65991433 4.10504680 18.76376407 T 1 -0.00123200 -0.00113500 -0.00066100 -0.00123200 -0.00113500 -0.00066100 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88049511 8.61757439 19.60949864 T 1 -0.00228200 0.00307100 -0.00034900 -0.00228200 0.00307100 -0.00034900 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00025315 2.60862632 18.52842564 T 1 -0.00630700 0.00264400 -0.00015600 -0.00630700 0.00264400 -0.00015600 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66068757 12.09969602 18.29200671 T 1 -0.00223500 -0.00094700 -0.00130200 -0.00223500 -0.00094700 -0.00130200 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.51071546 9.38408221 27.50524196 T 2 0.01752800 0.01164100 0.02524300 0.01752800 0.01164100 0.02524300 -H 1.07759314 8.66249567 28.12615679 T 2 0.00647200 0.00178000 -0.00885400 0.00647200 0.00178000 -0.00885400 -H 10.10547229 10.08680476 27.04762050 T 2 -0.01149400 0.00352000 0.00369400 -0.01149400 0.00352000 0.00369400 -H 8.70284239 9.95636940 28.15881996 T 2 -0.00554700 0.00707700 0.00336400 -0.00554700 0.00707700 0.00336400 -H -0.75602516 8.05071582 26.80057655 T 2 -0.01167300 0.00473100 -0.00374200 -0.01167300 0.00473100 -0.00374200 -O -0.18287484 8.74030975 26.42162833 T 2 0.00205200 -0.01856600 -0.03603900 0.00205200 -0.01856600 -0.03603900 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80682209 energy=-590.80682209 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.22004340 9.13025361 17.54506408 T 1 -0.00151700 0.00096800 0.00078600 -0.00151700 0.00096800 0.00078600 -Al 2.21953228 1.99914921 20.42158568 T 1 0.00249300 0.00092700 0.00098300 0.00249300 0.00092700 0.00098300 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43992060 5.56557009 19.08114932 T 1 0.00046000 -0.00057300 -0.00004400 0.00046000 -0.00057300 -0.00004400 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44027160 10.57523285 17.72565798 T 1 0.00007300 0.00020000 0.00161400 0.00007300 0.00020000 0.00161400 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44032410 0.55933363 20.11849420 T 1 -0.00094600 0.00346700 -0.00082400 -0.00094600 0.00346700 -0.00082400 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22009112 7.02161983 19.18687291 T 1 -0.00106100 0.00000600 0.00114400 -0.00106100 0.00000600 0.00114400 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22021690 4.10488405 18.76324799 T 1 -0.00100000 -0.00194200 -0.00198700 -0.00100000 -0.00194200 -0.00198700 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44032888 8.61917355 19.60660681 T 1 0.00010500 -0.00057400 0.00237100 0.00010500 -0.00057400 0.00237100 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44015681 2.60889430 18.52884256 T 1 -0.00114300 -0.00177200 0.00089500 -0.00114300 -0.00177200 0.00089500 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.22022165 12.09992859 18.29106958 T 1 0.00129900 -0.00468800 -0.00028700 0.00129900 -0.00468800 -0.00028700 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66037502 9.13048839 17.54535088 T 1 -0.00036900 0.00034800 -0.00186200 -0.00036900 0.00034800 -0.00186200 -Al 6.66037552 1.99915317 20.42153425 T 1 -0.00069600 0.00145100 0.00170700 -0.00069600 0.00145100 0.00170700 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88047646 5.56506624 19.08066384 T 1 -0.00219300 0.00202600 0.00182000 -0.00219300 0.00202600 0.00182000 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88010854 10.57483740 17.72581155 T 1 0.00023300 0.00159700 0.00112600 0.00023300 0.00159700 0.00112600 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88006850 0.55970948 20.11824124 T 1 0.00106900 -0.00441200 0.00279600 0.00106900 -0.00441200 0.00279600 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998796 7.02144464 19.18631177 T 1 0.00338400 -0.00391500 0.00531800 0.00338400 -0.00391500 0.00531800 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.66012443 4.10484863 18.76317629 T 1 0.00003900 0.00055300 0.00020500 0.00003900 0.00055300 0.00020500 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88004038 8.61842082 19.60882588 T 1 -0.00325300 -0.00004000 -0.00318700 -0.00325300 -0.00004000 -0.00318700 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00008508 2.60851421 18.52869770 T 1 -0.00156000 0.00512300 -0.00293600 -0.00156000 0.00512300 -0.00293600 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66033106 12.09989347 18.29174103 T 1 0.00099800 -0.00392400 0.00014600 0.00099800 -0.00392400 0.00014600 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.34923935 9.54682434 27.73329350 T 2 0.01300400 0.00316100 0.01007600 0.01300400 0.00316100 0.01007600 -H 1.10434392 8.84642367 28.14207898 T 2 0.00792600 -0.00053000 -0.00029600 0.00792600 -0.00053000 -0.00029600 -H 9.75189009 10.33544040 27.16886409 T 2 0.00257700 0.00163000 0.00812200 0.00257700 0.00163000 0.00812200 -H 8.68362324 10.01821667 28.57400677 T 2 -0.00289300 0.01574800 0.01370300 -0.00289300 0.01574800 0.01370300 -H -1.01931615 8.20282089 27.28212755 T 2 -0.00124200 -0.01247900 0.00649700 -0.00124200 -0.01247900 0.00649700 -O -0.54053721 8.90270148 26.80451222 T 2 -0.01848700 0.00063000 -0.03476900 -0.01848700 0.00063000 -0.03476900 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80430251 energy=-590.80430251 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999730 9.13053654 17.54526122 T 1 -0.00053900 -0.00013300 -0.00089100 -0.00053900 -0.00013300 -0.00089100 -Al 2.21966614 1.99897374 20.42173512 T 1 0.00096700 0.00180800 0.00069600 0.00096700 0.00180800 0.00069600 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43984012 5.56563563 19.08127874 T 1 0.00216100 -0.00172100 -0.00060400 0.00216100 -0.00172100 -0.00060400 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44041430 10.57552632 17.72602732 T 1 0.00057800 -0.00740100 -0.00316000 0.00057800 -0.00740100 -0.00316000 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44018718 0.55928047 20.11844261 T 1 -0.00119200 0.00840600 0.00683400 -0.00119200 0.00840600 0.00683400 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22041342 7.02135546 19.18664949 T 1 -0.00021900 0.00135100 -0.00313900 -0.00021900 0.00135100 -0.00313900 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22002765 4.10466866 18.76288480 T 1 -0.00143600 -0.00094100 -0.00122500 -0.00143600 -0.00094100 -0.00122500 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44007720 8.61952644 19.60645465 T 1 -0.00024300 0.00024400 0.00390400 -0.00024300 0.00024400 0.00390400 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44002522 2.60884182 18.52891742 T 1 -0.00002500 -0.00001500 -0.00018300 -0.00002500 -0.00001500 -0.00018300 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.22016414 12.09990497 18.29084382 T 1 0.00273400 -0.00230500 0.00110500 0.00273400 -0.00230500 0.00110500 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66015849 9.13062975 17.54550585 T 1 0.00150500 0.00098500 -0.00261600 0.00150500 0.00098500 -0.00261600 -Al 6.66035694 1.99887400 20.42187209 T 1 -0.00084600 0.00278000 -0.00000700 -0.00084600 0.00278000 -0.00000700 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88032256 5.56503379 19.08066741 T 1 -0.00282000 0.00221200 0.00176900 -0.00282000 0.00221200 0.00176900 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88046662 10.57529480 17.72567569 T 1 -0.00588700 0.00347000 -0.00309100 -0.00588700 0.00347000 -0.00309100 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88024500 0.55951047 20.11846003 T 1 0.00331100 -0.00933700 0.00649600 0.00331100 -0.00933700 0.00649600 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65981422 7.02179812 19.18619058 T 1 0.00920100 -0.01225300 0.00342000 0.00920100 -0.01225300 0.00342000 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.66002919 4.10454779 18.76313974 T 1 0.00105800 0.00050000 0.00292500 0.00105800 0.00050000 0.00292500 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88021961 8.61849062 19.60840107 T 1 -0.00346900 0.00089000 -0.00310300 -0.00346900 0.00089000 -0.00310300 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00005466 2.60856204 18.52883474 T 1 -0.00178900 0.00264900 -0.00258800 -0.00178900 0.00264900 -0.00258800 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66024399 12.10008486 18.29159455 T 1 0.00180400 -0.00337300 -0.00116600 0.00180400 -0.00337300 -0.00116600 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.20537277 9.56567960 28.03023440 T 2 0.00409400 0.00492200 0.01545800 0.00409400 0.00492200 0.01545800 -H 1.07754038 8.94173393 28.31196268 T 2 -0.00934500 0.00744800 -0.00658400 -0.00934500 0.00744800 -0.00658400 -H 9.44935190 10.45608922 27.49277070 T 2 0.00618900 -0.00797800 0.00969800 0.00618900 -0.00797800 0.00969800 -H 8.56883749 9.89903049 28.95211784 T 2 0.00352700 0.00666700 -0.00406700 0.00352700 0.00666700 -0.00406700 -H -1.06168642 8.11814111 27.59985216 T 2 0.01024300 -0.01402900 0.00283300 0.01024300 -0.01402900 0.00283300 -O -0.68298043 8.88092767 27.12861573 T 2 -0.00596800 0.01039100 -0.02542000 -0.00596800 0.01039100 -0.02542000 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80506557 energy=-590.80506557 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.22018415 9.13014871 17.54462996 T 1 -0.00147800 0.00292800 0.00063000 -0.00147800 0.00292800 0.00063000 -Al 2.21972873 1.99948405 20.42150974 T 1 0.00105800 -0.00079100 0.00123500 0.00105800 -0.00079100 0.00123500 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.44012976 5.56550185 19.08142690 T 1 -0.00142900 -0.00043900 -0.00079400 -0.00142900 -0.00043900 -0.00079400 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44028061 10.57553918 17.72577313 T 1 -0.00249300 -0.00002000 -0.00115600 -0.00249300 -0.00002000 -0.00115600 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44024333 0.55974497 20.11846689 T 1 -0.00295400 0.00190400 -0.00331800 -0.00295400 0.00190400 -0.00331800 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22016676 7.02186389 19.18691256 T 1 0.00212100 -0.00242400 -0.00202200 0.00212100 -0.00242400 -0.00202200 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22000455 4.10489023 18.76292499 T 1 0.00114500 0.00264400 -0.00216400 0.00114500 0.00264400 -0.00216400 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44002500 8.61930823 19.60652032 T 1 0.00071500 0.00197500 0.00282000 0.00071500 0.00197500 0.00282000 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.44003386 2.60890538 18.52875892 T 1 0.00026500 -0.00041400 0.00023600 0.00026500 -0.00041400 0.00023600 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.22036612 12.09999233 18.29102980 T 1 0.00030600 -0.00353600 0.00109500 0.00030600 -0.00353600 0.00109500 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66027644 9.13063127 17.54509262 T 1 0.00007000 -0.00105000 -0.00020000 0.00007000 -0.00105000 -0.00020000 -Al 6.66026016 1.99936283 20.42163841 T 1 -0.00007300 -0.00034600 0.00050500 -0.00007300 -0.00034600 0.00050500 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88009006 5.56546411 19.08073877 T 1 0.00106800 -0.00016800 0.00198800 0.00106800 -0.00016800 0.00198800 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88019365 10.57540168 17.72576886 T 1 0.00219300 0.00349700 -0.00405100 0.00219300 0.00349700 -0.00405100 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.88017584 0.55981993 20.11835222 T 1 -0.00047900 -0.00160600 -0.00266600 -0.00047900 -0.00160600 -0.00266600 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.66018124 7.02125075 19.18690976 T 1 0.00458300 -0.00083600 -0.00477900 0.00458300 -0.00083600 -0.00477900 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.66010513 4.10506964 18.76329146 T 1 0.00192600 0.00291400 0.00136600 0.00192600 0.00291400 0.00136600 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88031858 8.61885289 19.60767549 T 1 -0.00351900 0.00193000 0.00071600 -0.00351900 0.00193000 0.00071600 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00002075 2.60873192 18.52864449 T 1 -0.00119300 0.00145200 -0.00122500 -0.00119300 0.00145200 -0.00122500 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66025981 12.09984360 18.29151475 T 1 0.00021000 -0.00155200 0.00087100 0.00021000 -0.00155200 0.00087100 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.13737246 9.49519904 28.29511309 T 2 -0.01076700 0.00315000 0.00691000 -0.01076700 0.00315000 0.00691000 -H 1.09059262 8.98389923 28.53831835 T 2 -0.01302700 0.00098000 -0.00930100 -0.01302700 0.00098000 -0.00930100 -H 9.24815820 10.49660033 27.89819906 T 2 0.00692400 -0.00203500 0.00267000 0.00692400 -0.00203500 0.00267000 -H 8.42534806 9.61434731 29.22428470 T 2 0.00289400 0.00252900 -0.00568000 0.00289400 0.00252900 -0.00568000 -H -0.85394500 7.93489625 27.61058818 T 2 0.01082300 -0.00242100 -0.00535000 0.01082300 -0.00242100 -0.00535000 -O -0.60099793 8.80976028 27.26630466 T 2 -0.00168100 0.00348400 -0.00163100 -0.00168100 0.00348400 -0.00163100 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80509537 energy=-590.80509537 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.22001246 9.13042440 17.54464878 T 1 -0.00072000 -0.00001800 0.00085000 -0.00072000 -0.00001800 0.00085000 -Al 2.21991531 1.99932149 20.42182523 T 1 0.00027900 -0.00015800 -0.00109300 0.00027900 -0.00015800 -0.00109300 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43995661 5.56554135 19.08148431 T 1 -0.00038500 0.00002400 -0.00093200 -0.00038500 0.00002400 -0.00093200 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.44007821 10.57545470 17.72560693 T 1 -0.00062400 0.00037200 0.00319000 -0.00062400 0.00037200 0.00319000 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43998334 0.55970258 20.11823107 T 1 -0.00014700 -0.00251200 0.00166200 -0.00014700 -0.00251200 0.00166200 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21984513 7.02150990 19.18713540 T 1 0.00110000 0.00053200 -0.00195400 0.00110000 0.00053200 -0.00195400 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.22001549 4.10503507 18.76302095 T 1 -0.00009700 -0.00080100 -0.00097600 -0.00009700 -0.00080100 -0.00097600 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43996181 8.61920175 19.60682814 T 1 0.00045600 0.00003800 -0.00044700 0.00045600 0.00003800 -0.00044700 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43995834 2.60901192 18.52869612 T 1 0.00059000 -0.00055200 0.00046000 0.00059000 -0.00055200 0.00046000 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.22002156 12.09961257 18.29141046 T 1 -0.00057000 0.00177300 -0.00035200 -0.00057000 0.00177300 -0.00035200 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.66001112 9.13058201 17.54477197 T 1 0.00096900 -0.00165100 0.00044600 0.00096900 -0.00165100 0.00044600 -Al 6.66001910 1.99935386 20.42195065 T 1 -0.00023500 -0.00036400 -0.00170500 -0.00023500 -0.00036400 -0.00170500 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88009053 5.56554598 19.08080682 T 1 -0.00036800 0.00057400 0.00155700 -0.00036800 0.00057400 0.00155700 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87999425 10.57514256 17.72569174 T 1 0.00040700 0.00136400 -0.00088600 0.00040700 0.00136400 -0.00088600 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87997069 0.55997109 20.11848624 T 1 0.00088600 -0.00507200 0.00253200 0.00088600 -0.00507200 0.00253200 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65990568 7.02109066 19.18722190 T 1 0.00114900 0.00212800 -0.00331200 0.00114900 0.00212800 -0.00331200 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998498 4.10498508 18.76320021 T 1 0.00058200 -0.00141100 -0.00116400 0.00058200 -0.00141100 -0.00116400 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.88003805 8.61916162 19.60795902 T 1 -0.00095300 -0.00089700 -0.00294700 -0.00095300 -0.00089700 -0.00294700 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00001554 2.60897818 18.52877117 T 1 -0.00060400 -0.00034400 0.00011100 -0.00060400 -0.00034400 0.00011100 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.66009408 12.09960549 18.29157563 T 1 0.00068500 0.00216100 -0.00049800 0.00068500 0.00216100 -0.00049800 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.10150738 9.33242398 28.48281469 T 2 -0.00689900 -0.00163700 0.00351800 -0.00689900 -0.00163700 0.00351800 -H 1.11583986 8.99532905 28.77732097 T 2 -0.01349900 0.00200000 -0.00746600 -0.01349900 0.00200000 -0.00746600 -H 9.01928303 10.41253913 28.26882077 T 2 0.00643100 -0.00817300 0.00446000 0.00643100 -0.00817300 0.00446000 -H 8.28643317 9.16624293 29.32959008 T 2 0.00469800 0.00978100 -0.00140400 0.00469800 0.00978100 -0.00140400 -H -0.44908431 7.74172923 27.45796715 T 2 0.01108300 -0.01277400 -0.00247600 0.01108300 -0.01277400 -0.00247600 -O -0.35397913 8.69307044 27.27566222 T 2 -0.01394400 0.01605600 -0.00291200 -0.01394400 0.01605600 -0.00291200 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-590.80515574 energy=-590.80515574 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.21997694 9.13054804 17.54436741 T 1 -0.00106000 0.00049700 0.00096800 -0.00106000 0.00049700 0.00096800 -Al 2.21974998 1.99959566 20.42152138 T 1 0.00025900 0.00063000 0.00022200 0.00025900 0.00063000 0.00022200 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43977180 5.56593364 19.08153131 T 1 0.00009300 -0.00027000 -0.00168300 0.00009300 -0.00027000 -0.00168300 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999295 10.57598468 17.72577177 T 1 -0.00033000 -0.00130100 -0.00472500 -0.00033000 -0.00130100 -0.00472500 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43996040 0.55991242 20.11846537 T 1 -0.00038600 -0.00128400 0.00144100 -0.00038600 -0.00128400 0.00144100 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21981335 7.02240920 19.18685584 T 1 -0.00047900 -0.00311600 0.00013600 -0.00047900 -0.00311600 0.00013600 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21993332 4.10504681 18.76316908 T 1 -0.00082000 0.00233400 -0.00046200 -0.00082000 0.00233400 -0.00046200 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43986087 8.61979956 19.60633556 T 1 0.00031200 -0.00002100 0.00319600 0.00031200 -0.00002100 0.00319600 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.43983834 2.60922686 18.52877341 T 1 0.00111500 -0.00006600 -0.00087400 0.00111500 -0.00006600 -0.00087400 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.21992777 12.09987116 18.29152478 T 1 -0.00027600 -0.00159800 0.00019900 -0.00027600 -0.00159800 0.00019900 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.65991969 9.13057927 17.54458567 T 1 0.00111900 -0.00009500 -0.00002200 0.00111900 -0.00009500 -0.00002200 -Al 6.65974930 1.99973733 20.42164695 T 1 -0.00026200 0.00027100 -0.00052200 -0.00026200 0.00027100 -0.00052200 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.88000970 5.56592005 19.08100048 T 1 -0.00026400 0.00035100 -0.00005400 -0.00026400 0.00035100 -0.00005400 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87992415 10.57553726 17.72577707 T 1 -0.00041500 -0.00057300 -0.00378900 -0.00041500 -0.00057300 -0.00378900 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 8.87989969 0.55985110 20.11837540 T 1 -0.00023200 -0.00097500 0.00255600 -0.00023200 -0.00097500 0.00255600 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65989754 7.02200022 19.18691593 T 1 0.00075300 -0.00201300 -0.00052800 0.00075300 -0.00201300 -0.00052800 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65982556 4.10521214 18.76321283 T 1 0.00011500 0.00148900 0.00017200 0.00011500 0.00148900 0.00017200 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 8.87989269 8.61984668 19.60745613 T 1 -0.00036700 -0.00101100 -0.00057400 -0.00036700 -0.00101100 -0.00057400 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc -0.00016007 2.60911825 18.52886667 T 1 -0.00010700 0.00124500 -0.00195600 -0.00010700 0.00124500 -0.00195600 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 6.65994203 12.09986898 18.29167406 T 1 0.00039500 -0.00145500 0.00010700 0.00039500 -0.00145500 0.00010700 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.05840745 9.13163181 28.62351291 T 2 0.00942600 0.00624400 -0.01129800 0.00942600 0.00624400 -0.01129800 -H 1.08146469 8.97516901 29.02003668 T 2 -0.00288700 -0.00839400 0.00098800 -0.00288700 -0.00839400 0.00098800 -H 8.73819172 10.21467524 28.59427004 T 2 0.00110500 -0.00561600 -0.00654000 0.00110500 -0.00561600 -0.00654000 -H 8.20851560 8.65930496 29.31065989 T 2 -0.00031900 -0.00303900 -0.01463700 -0.00031900 -0.00303900 -0.01463700 -H 0.04366491 7.68818850 27.27809740 T 2 0.01082900 0.01244400 0.01579100 0.01082900 0.01244400 0.01579100 -O -0.07649122 8.65444324 27.27133321 T 2 -0.00855400 0.00308100 0.00481500 -0.00855400 0.00308100 0.00481500 -86 -Lattice="8.879983901977539 0.0 5.437421596384982e-16 -8.075774643569254e-16 13.188740730285645 -1.865169644355774 0.0 0.0 31.707883834838867" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-590.83718027 energy=-590.83718027 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-590.85651401 pbc="T T T" -Al 2.21999598 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 0.00015900 0.34528500 -0.55857900 0.00000000 -Al 2.21999598 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 0.00019700 -0.07542900 -0.23955600 0.00000000 -Al 2.21999598 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 0.00057300 0.15002200 0.46577500 0.00000000 -Al 2.21726441 9.12548665 17.55245655 T 1 0.00541000 0.01099300 -0.01946100 0.00541000 0.01099300 -0.01946100 0.00000000 -Al 2.22017794 1.99237896 20.42310289 T 1 0.00100600 0.01055800 -0.00394500 0.00100600 0.01055800 -0.00394500 0.00000000 -Al 4.43999195 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 -0.00019500 -0.59928400 -0.02246600 0.00000000 -Al 4.43999195 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00018300 0.02985900 -0.48555100 0.00000000 -Al -0.00000000 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 0.00091800 -0.18023900 -0.22399300 0.00000000 -Al 4.43999195 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00010500 0.04474500 0.19291400 0.00000000 -Al 4.44375851 5.56325863 19.08611626 T 1 -0.01195400 0.00594100 -0.01459800 -0.01195400 0.00594100 -0.01459800 0.00000000 -Ir 4.43999195 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 -0.00081400 0.08040400 -0.23309800 0.00000000 -Ir 4.43827594 10.57068206 17.72454190 T 1 0.00099300 0.01463800 0.00828600 0.00099300 0.01463800 0.00828600 0.00000000 -Ir 4.43999195 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 -0.00019100 0.67503400 1.26045700 0.00000000 -Ir 4.43999195 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00004100 -0.54643400 -0.64762400 0.00000000 -Ir 4.43999195 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 0.00046100 -0.05438200 -0.19051600 0.00000000 -Ir -0.00000000 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 0.00250200 0.09518900 0.02111100 0.00000000 -Ir 4.43900383 0.55701593 20.11791892 T 1 -0.00040600 0.00317200 -0.00040300 -0.00040600 0.00317200 -0.00040300 0.00000000 -Ir 4.43999195 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00001700 0.80288500 1.10800600 0.00000000 -Ir 4.43999195 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 -0.00016400 0.17413900 0.18923900 0.00000000 -Ir 4.43999195 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00111700 0.18476000 0.40602400 0.00000000 -Ir 2.21999598 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 0.00004200 -0.02426700 0.04764300 0.00000000 -Ir 2.21999598 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 -0.00432400 -0.61603200 -0.52897200 0.00000000 -Ir 2.22047992 7.01795661 19.19228047 T 1 -0.00789200 0.01227400 -0.00214400 -0.00789200 0.01227400 -0.00214400 0.00000000 -Ir 2.21999598 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 0.00019800 -0.74526000 0.74754100 0.00000000 -Ir 2.21999598 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 0.00035200 -0.18595700 -0.01983100 0.00000000 -Ir 2.21999598 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00013300 -0.12069800 -0.07947200 0.00000000 -Ir 2.21999598 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 -0.00474900 0.23025900 0.35304700 0.00000000 -Ir 2.22192448 4.10790481 18.76620479 T 1 -0.00565800 -0.00854500 0.00274600 -0.00565800 -0.00854500 0.00274600 0.00000000 -Ir 2.21999598 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 0.00006300 1.00067100 2.06958100 0.00000000 -Ir 2.21999598 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00003100 0.03469300 -0.06180100 0.00000000 -Sc 4.44193984 8.61158597 19.60804238 T 1 -0.00244700 0.02472300 -0.00704000 -0.00244700 0.02472300 -0.00704000 0.00000000 -Sc 4.43999195 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 0.00012700 0.06744800 -0.98969400 0.00000000 -Sc 4.43999195 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 -0.00018900 -0.06799700 -0.43928700 0.00000000 -Sc 4.43999195 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 -0.00549200 0.04130700 0.00178400 0.00000000 -Sc 4.43914332 2.60799465 18.52842646 T 1 0.00235100 -0.00130400 0.00320300 0.00235100 -0.00130400 0.00320300 0.00000000 -Sc 2.21999598 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 -0.00004000 -0.15563100 -1.06386600 0.00000000 -Sc 2.21999598 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00011400 -0.08014600 -0.02845000 0.00000000 -Sc 2.21999598 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 0.00564300 -0.21105100 -0.21709200 0.00000000 -Sc 2.21877516 12.09517700 18.28996728 T 1 0.00168100 0.01112600 0.00865400 0.00168100 0.01112600 0.00865400 0.00000000 -Sc 2.21999598 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00017700 -0.31221000 -0.77148600 0.00000000 -Al 6.65998745 3.84671593 11.87491322 F 0 0.00000000 0.00000000 0.00000000 -0.00007700 0.34499400 -0.55820400 0.00000000 -Al 6.65998745 10.00146198 13.11835957 F 0 0.00000000 0.00000000 0.00000000 -0.00050900 -0.07580400 -0.24123600 0.00000000 -Al 6.65998745 2.96746659 16.22697639 F 0 0.00000000 0.00000000 0.00000000 -0.00013200 0.14814400 0.46586700 0.00000000 -Al 6.66022250 9.12902508 17.54648237 T 1 0.00100300 -0.00003800 -0.00513700 0.00100300 -0.00003800 -0.00513700 0.00000000 -Al 6.65771818 1.99558336 20.42160952 T 1 0.00666200 0.00438500 -0.00222300 0.00666200 0.00438500 -0.00222300 0.00000000 -Al 0.00000000 7.36371374 10.32060528 F 0 0.00000000 0.00000000 0.00000000 0.00030500 -0.59950600 -0.02226000 0.00000000 -Al 0.00000000 0.32971853 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00016100 0.03025200 -0.48496600 0.00000000 -Al 4.43999195 6.48446417 14.67266750 F 0 0.00000000 0.00000000 0.00000000 -0.00070200 -0.18367900 -0.22784600 0.00000000 -Al -0.00000000 12.63920975 15.91611385 F 0 0.00000000 0.00000000 0.00000000 -0.00023100 0.04794600 0.19533900 0.00000000 -Al 8.87973197 5.56815049 19.07897554 T 1 0.00035900 -0.00804600 0.00764800 0.00035900 -0.00804600 0.00764800 0.00000000 -Ir 0.00000000 4.50615311 16.53783798 F 0 0.00000000 0.00000000 0.00000000 0.00242300 0.08038300 -0.23638300 0.00000000 -Ir 8.87929152 10.57198471 17.72681265 T 1 0.00105000 0.00157000 0.00012200 0.00105000 0.00157000 0.00012200 0.00000000 -Ir -0.00000000 12.41939735 9.07715893 F 0 0.00000000 0.00000000 0.00000000 0.00026100 0.67529200 1.26032000 0.00000000 -Ir 0.00000000 5.38540220 12.18577480 F 0 0.00000000 0.00000000 0.00000000 -0.00013100 -0.54610600 -0.64695700 0.00000000 -Ir -0.00000000 11.54014778 13.42922115 F 0 0.00000000 0.00000000 0.00000000 -0.00051100 -0.05496500 -0.19063400 0.00000000 -Ir 4.43999195 7.58352566 17.15956116 F 0 0.00000000 0.00000000 0.00000000 -0.00271900 0.07072600 -0.00673100 0.00000000 -Ir 8.87938761 0.55864955 20.11776169 T 1 0.00023700 0.00109800 -0.00437700 0.00023700 0.00109800 -0.00437700 0.00000000 -Ir 0.00000000 2.30802965 11.56405163 F 0 0.00000000 0.00000000 0.00000000 0.00012200 0.80326200 1.10881100 0.00000000 -Ir 0.00000000 8.46277523 12.80749798 F 0 0.00000000 0.00000000 0.00000000 0.00007600 0.17488600 0.18893800 0.00000000 -Ir 0.00000000 1.42878020 15.91611385 F 0 0.00000000 0.00000000 0.00000000 0.00127100 0.18738200 0.41036700 0.00000000 -Ir 6.65998745 8.02315044 14.98352909 F 0 0.00000000 0.00000000 0.00000000 -0.00024700 -0.02429800 0.04187700 0.00000000 -Ir 6.65998745 0.98915553 18.09214592 F 0 0.00000000 0.00000000 0.00000000 0.00399900 -0.61196100 -0.52783600 0.00000000 -Ir 6.66274729 7.02105505 19.18785126 T 1 -0.00499600 -0.00076600 0.00306900 -0.00499600 -0.00076600 0.00306900 0.00000000 -Ir 6.65998745 8.90240002 10.63146687 F 0 0.00000000 0.00000000 0.00000000 -0.00050100 -0.74542000 0.74758200 0.00000000 -Ir 6.65998745 1.86840498 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00023600 -0.18598200 -0.01888900 0.00000000 -Ir 6.65998745 4.94577789 14.36180592 F 0 0.00000000 0.00000000 0.00000000 -0.00009200 -0.11975400 -0.08107800 0.00000000 -Ir 6.65998745 11.10052299 15.60525227 F 0 0.00000000 0.00000000 0.00000000 0.00010900 0.23386600 0.34698900 0.00000000 -Ir 6.65995400 4.10411604 18.76306735 T 1 0.00008300 -0.00294500 0.00254700 0.00008300 -0.00294500 0.00254700 0.00000000 -Ir 6.65998745 5.82502699 10.00974369 F 0 0.00000000 0.00000000 0.00000000 -0.00036500 1.00113400 2.07017600 0.00000000 -Ir 6.65998745 11.97977257 11.25319004 F 0 0.00000000 0.00000000 0.00000000 0.00007500 0.03457600 -0.06198800 0.00000000 -Sc 8.87321525 8.62052575 19.61801527 T 1 0.02073000 -0.00512700 -0.02464800 0.02073000 -0.00512700 -0.02464800 0.00000000 -Sc -0.00000000 10.44108677 10.94232845 F 0 0.00000000 0.00000000 0.00000000 -0.00016300 0.06743700 -0.98933900 0.00000000 -Sc 0.00000000 3.40709138 14.05094433 F 0 0.00000000 0.00000000 0.00000000 0.00020800 -0.06934000 -0.44118900 0.00000000 -Sc -0.00000000 9.56183720 15.29439068 F 0 0.00000000 0.00000000 0.00000000 0.00424100 0.04649700 0.00875700 0.00000000 -Sc 0.00137503 2.61073949 18.52960495 T 1 -0.00213000 -0.01292600 0.00536600 -0.00213000 -0.01292600 0.00536600 0.00000000 -Sc 6.65998745 6.92408895 12.49663639 F 0 0.00000000 0.00000000 0.00000000 0.00001800 -0.15625700 -1.06509500 0.00000000 -Sc 6.65998745 13.07883453 13.74008274 F 0 0.00000000 0.00000000 0.00000000 -0.00014500 -0.07805300 -0.02961500 0.00000000 -Sc 6.65998745 6.04483938 16.84869957 F 0 0.00000000 0.00000000 0.00000000 -0.00460400 -0.21757700 -0.23443100 0.00000000 -Sc 6.65909507 12.09666017 18.28851006 T 1 0.00036300 0.00813200 0.00919100 0.00036300 0.00813200 0.00919100 0.00000000 -Sc 6.65998745 0.76934320 11.25319004 F 0 0.00000000 0.00000000 0.00000000 -0.00018900 -0.31238400 -0.77129600 0.00000000 -C 0.12919170 8.36836802 25.94605028 T 2 -0.01790100 -0.01678800 0.00717800 -0.01790100 -0.01678800 0.00717800 0.00000000 -H 0.82462137 8.35451432 26.80897294 T 2 0.00630600 0.00973500 -0.02912800 0.00630600 0.00973500 -0.02912800 0.00000000 -H 8.14369839 8.99820459 26.20573275 T 2 0.00720000 0.01013800 -0.00972000 0.00720000 0.01013800 -0.00972000 0.00000000 -H 8.65186523 7.33759272 25.75441704 T 2 -0.01163000 0.01106500 0.00968700 -0.01163000 0.01106500 0.00968700 0.00000000 -H 1.44712199 8.36233860 24.48681939 T 2 0.03774200 -0.01003100 0.00538500 0.03774200 -0.01003100 0.00538500 0.00000000 -O 0.73024267 8.95471093 24.77362236 T 2 -0.02346400 -0.02040500 -0.02110000 -0.02346400 -0.02040500 -0.02110000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz deleted file mode 100644 index 4451327f0..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_240_3075_0_111-1.xyz +++ /dev/null @@ -1,520 +0,0 @@ -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-130.0324365 energy=-130.0324365 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-130.01554172 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.12042700 0.12626200 0.05335300 0.00000000 -Ag 3.83782554 4.24051142 22.46985435 T 1 0.00049500 -0.00945600 -0.01139200 0.00049500 -0.00945600 -0.01139200 0.00000000 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.05118800 -0.02042400 -0.13102400 0.00000000 -Ag 4.10138702 2.00671148 25.51482582 T 1 -0.02633600 0.00961000 -0.01839800 -0.02633600 0.00961000 -0.01839800 0.00000000 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 -0.11750400 0.01120600 0.10642800 0.00000000 -Ag 2.10574389 8.01149720 19.34725428 T 1 0.02563800 -0.02293700 0.02847500 0.02563800 -0.02293700 0.02847500 0.00000000 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 -0.18664700 0.05654900 -0.16220700 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.11155900 -0.15099400 0.17924300 0.00000000 -Ag 1.31053627 5.56777763 22.62715721 T 1 0.03480500 -0.00835100 0.01464500 0.03480500 -0.00835100 0.01464500 0.00000000 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 -0.21846200 0.03808400 -0.01902600 0.00000000 -Ag 4.92927837 7.63044596 18.87937164 T 1 0.02195100 -0.00635100 0.00773900 0.02195100 -0.00635100 0.00773900 0.00000000 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 -0.03447500 -0.04895900 -0.06066600 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 -0.01797200 0.09811300 0.14385500 0.00000000 -Ag -1.62880886 6.09364080 18.75426865 T 1 0.00068400 -0.03082100 0.02037300 0.00068400 -0.03082100 0.02037300 0.00000000 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.01527500 0.18736000 0.09491700 0.00000000 -Ag 8.17533588 2.53205919 22.03480721 T 1 -0.00949100 -0.01038600 0.00091800 -0.00949100 -0.01038600 0.00091800 0.00000000 -Te 3.59918451 6.95642042 21.35005188 T 1 -0.01692100 -0.01408000 0.00121100 -0.01692100 -0.01408000 0.00121100 0.00000000 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 -0.15611900 -0.00587900 -0.00590200 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 -0.17141600 0.13061100 0.00726800 0.00000000 -Te 2.04023433 3.61287594 24.57645798 T 1 0.02894600 0.00361400 0.00782100 0.02894600 0.00361400 0.00782100 0.00000000 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.23454100 -0.02704000 -0.01855500 0.00000000 -Te -1.06868708 4.81639290 21.16823387 T 1 0.01270100 -0.01034600 0.04621400 0.01270100 -0.01034600 0.04621400 0.00000000 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.17374700 -0.06256600 0.00724900 0.00000000 -Te 8.82451248 1.42500544 24.50287819 T 1 0.00764600 0.03600300 0.01447200 0.00764600 0.03600300 0.01447200 0.00000000 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 -0.15638200 0.21961900 0.27046300 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.08038700 -0.13885000 -0.19614200 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 -0.01175100 0.09748600 0.17890600 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.05961200 -0.05208900 -0.08687000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.30701800 0.04197700 0.31565000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00971200 -0.06017200 0.06011300 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 -0.24348400 0.36767500 0.28970200 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.09549400 -0.26650800 -0.12739300 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.10814200 -0.09687900 0.05067900 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 -0.10516700 -0.16531300 -0.19048300 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.14269800 -0.11635000 -0.11133600 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 -0.24954400 0.32790500 0.27025100 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.06431300 -0.12748300 0.64210600 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 -0.19620100 -0.01954000 -0.05420200 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.44506400 0.22924300 0.04430200 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 -0.23476100 -0.14229100 -0.11589600 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 -0.10781900 -0.15159600 -0.43318300 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 -0.00262000 -0.04420700 -0.14215600 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.20286100 -0.21384400 -0.35173200 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.03081700 0.23661300 0.10568700 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 -0.25411000 0.23813700 -0.00259400 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.28210600 -0.19055900 -0.48086200 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 -0.03255800 -0.14015700 -0.10613500 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 -0.13838500 -0.14050000 -0.15536400 0.00000000 -C 5.11842537 2.50949717 27.30157471 T 2 0.02075500 0.03518000 0.01576600 0.02075500 0.03518000 0.01576600 0.00000000 -O 5.40355396 2.89926600 28.34737968 T 2 -0.00045700 0.00368400 0.00371400 -0.00045700 0.00368400 0.00371400 0.00000000 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.92836334 energy=-129.92836334 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.86349249 4.22389118 22.51352545 T 1 0.01482500 -0.00845500 -0.01792600 0.01482500 -0.00845500 -0.01792600 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.02450657 1.91833959 25.74031104 T 1 0.09905500 0.05514400 0.13728700 0.09905500 0.05514400 0.13728700 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.09696341 8.10373923 19.36386883 T 1 -0.01253200 0.00383700 -0.00510300 -0.01253200 0.00383700 -0.00510300 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.31703178 5.49907566 22.64655952 T 1 -0.01616700 -0.01521300 -0.00785500 -0.01616700 -0.01521300 -0.00785500 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.91493046 7.62573734 18.87095243 T 1 -0.00069300 -0.00060700 -0.00532900 -0.00069300 -0.00060700 -0.00532900 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56746249 6.02535537 18.73859023 T 1 0.00327200 -0.00383800 -0.00102100 0.00327200 -0.00383800 -0.00102100 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.16335293 2.48766565 22.04503450 T 1 -0.00168000 -0.00243800 0.00440900 -0.00168000 -0.00243800 0.00440900 -Te 3.55339693 6.91881927 21.32666724 T 1 0.00063500 -0.00131000 -0.00581400 0.00063500 -0.00131000 -0.00581400 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.08866692 3.59681095 24.62317460 T 1 0.03510100 -0.05993600 -0.00914400 0.03510100 -0.05993600 -0.00914400 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08395698 4.78526584 21.20136627 T 1 0.01274100 0.00714300 0.01184200 0.01274100 0.00714300 0.01184200 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81301458 1.43586271 24.53602945 T 1 -0.00673900 0.00154800 0.00426500 -0.00673900 0.00154800 0.00426500 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.87809383 2.76481534 27.76764089 T 2 -0.05482700 -0.07040900 -0.20115300 -0.05482700 -0.07040900 -0.20115300 -O 5.11973026 3.45414954 28.65736369 T 2 -0.08536200 -0.12714900 -0.20042600 -0.08536200 -0.12714900 -0.20042600 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.80104792 energy=-129.80104792 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.85423976 4.21068879 22.53093667 T 1 0.01101700 -0.00749200 -0.00804600 0.01101700 -0.00749200 -0.00804600 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.89127166 1.85249879 25.57371677 T 1 0.02394700 0.01233800 0.01145900 0.02394700 0.01233800 0.01145900 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.09740439 8.10756375 19.36710491 T 1 -0.00204400 0.00465100 0.00090700 -0.00204400 0.00465100 0.00090700 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.31915052 5.52616264 22.63293812 T 1 -0.01427400 -0.00398800 -0.00919400 -0.01427400 -0.00398800 -0.00919400 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.91649232 7.62702799 18.87004671 T 1 -0.00653100 -0.00647100 -0.00019600 -0.00653100 -0.00647100 -0.00019600 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.57216228 6.02501299 18.73571936 T 1 0.00079500 0.00471600 0.00152800 0.00079500 0.00471600 0.00152800 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.16314283 2.48922058 22.04550967 T 1 0.00329700 0.00191600 0.00543600 0.00329700 0.00191600 0.00543600 -Te 3.55894991 6.91371788 21.32290346 T 1 0.00864600 0.00070900 -0.00802500 0.00864600 0.00070900 -0.00802500 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.03566681 3.66685722 24.64567442 T 1 0.00885800 -0.02006300 -0.00023900 0.00885800 -0.02006300 -0.00023900 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08364276 4.78516436 21.19458711 T 1 0.00770700 -0.00180700 0.00464700 0.00770700 -0.00180700 0.00464700 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81239137 1.43287240 24.53373126 T 1 -0.00811500 0.00566200 0.00096800 -0.00811500 0.00566200 0.00096800 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.94235519 2.87941356 28.03657142 T 2 -0.02467300 -0.02651500 -0.07675500 -0.02467300 -0.02651500 -0.07675500 -O 5.20426684 3.59899127 28.89152498 T 2 -0.03851400 -0.04931300 -0.07910800 -0.03851400 -0.04931300 -0.07910800 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.76634068 energy=-129.76634068 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.84975948 4.20935559 22.53971498 T 1 0.00794600 -0.00126700 -0.00182300 0.00794600 -0.00126700 -0.00182300 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.82100314 1.81804544 25.51623382 T 1 0.00367700 0.01043600 0.00079600 0.00367700 0.01043600 0.00079600 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.09064661 8.11612533 19.37860200 T 1 -0.00540700 0.00149500 -0.00475700 -0.00540700 0.00149500 -0.00475700 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.31374705 5.54085444 22.62930890 T 1 -0.00333300 -0.00689000 0.00039000 -0.00333300 -0.00689000 0.00039000 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.91124114 7.62508607 18.86777129 T 1 -0.00658600 -0.00124800 0.01178600 -0.00658600 -0.00124800 0.01178600 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56654145 6.02061296 18.73209916 T 1 0.00098400 0.00485000 0.00024900 0.00098400 0.00485000 0.00024900 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.16536893 2.49168843 22.04445298 T 1 -0.00583500 -0.00541900 -0.00117300 -0.00583500 -0.00541900 -0.00117300 -Te 3.55951035 6.91308375 21.32276888 T 1 0.01340500 -0.00203500 -0.01380300 0.01340500 -0.00203500 -0.01380300 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.02657789 3.69859880 24.65833353 T 1 -0.00433200 -0.00014100 0.00312700 -0.00433200 -0.00014100 0.00312700 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08076220 4.78708149 21.19430845 T 1 -0.01287800 -0.00008700 -0.00219600 -0.01287800 -0.00008700 -0.00219600 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81016241 1.43178451 24.53069058 T 1 -0.00004100 0.00473600 0.00498500 -0.00004100 0.00473600 0.00498500 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.01868493 3.00123969 28.30777638 T 2 -0.00433100 -0.00514200 -0.01743700 -0.00433100 -0.00514200 -0.01743700 -O 5.28993261 3.73769413 29.14482703 T 2 -0.01847200 -0.01696000 -0.02057900 -0.01847200 -0.01696000 -0.02057900 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.75757818 energy=-129.75757818 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.84870016 4.20479520 22.56527150 T 1 0.00794100 0.00319100 0.00121800 0.00794100 0.00319100 0.00121800 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.69606511 1.75656886 25.51683319 T 1 0.00205000 -0.00247400 0.00800400 0.00205000 -0.00247400 0.00800400 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.09092591 8.12998933 19.38706112 T 1 -0.00198900 0.00053200 -0.00145700 -0.00198900 0.00053200 -0.00145700 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.30415163 5.54094904 22.61524192 T 1 0.00014100 -0.00514900 0.00141000 0.00014100 -0.00514900 0.00141000 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.90990937 7.62332863 18.86977716 T 1 -0.00249900 0.00202500 -0.00057100 -0.00249900 0.00202500 -0.00057100 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56335504 6.01681955 18.72820549 T 1 -0.00277900 0.00974100 0.00118200 -0.00277900 0.00974100 0.00118200 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.16106584 2.48669630 22.04703966 T 1 -0.00084500 -0.00619200 0.00503600 -0.00084500 -0.00619200 0.00503600 -Te 3.56452865 6.89949396 21.31835416 T 1 0.00018600 -0.00231200 -0.00413900 0.00018600 -0.00231200 -0.00413900 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.01084484 3.72151677 24.67058109 T 1 -0.00585300 -0.00666200 -0.00126500 -0.00585300 -0.00666200 -0.00126500 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08784422 4.77924290 21.19031289 T 1 -0.00650800 0.00106300 -0.00776600 -0.00650800 0.00106300 -0.00776600 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81162836 1.42899111 24.53293461 T 1 0.00307300 0.00043800 0.00130100 0.00307300 0.00043800 0.00130100 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.10768962 3.12571205 28.56938769 T 2 -0.00422300 0.00442100 0.00232000 -0.00422300 0.00442100 0.00232000 -O 5.35728542 3.89662761 29.38214200 T 2 -0.00295000 -0.01521600 -0.00927200 -0.00295000 -0.01521600 -0.00927200 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.75214625 energy=-129.75214625 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.85471699 4.20947266 22.58891383 T 1 -0.00052500 0.00606200 -0.00117900 -0.00052500 0.00606200 -0.00117900 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.65762780 1.73357659 25.52071373 T 1 0.02750700 0.00131600 0.00931900 0.02750700 0.00131600 0.00931900 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.08926130 8.13280128 19.39003258 T 1 0.00135000 -0.00815100 -0.00358400 0.00135000 -0.00815100 -0.00358400 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.29711964 5.53022910 22.61822096 T 1 0.01051500 -0.01466300 -0.00338600 0.01051500 -0.01466300 -0.00338600 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.90758867 7.62436475 18.86961949 T 1 -0.00179500 0.00023300 -0.00457300 -0.00179500 0.00023300 -0.00457300 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56537640 6.01820714 18.72540740 T 1 -0.00395800 0.00840400 0.00311300 -0.00395800 0.00840400 0.00311300 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.15995342 2.48208737 22.04628297 T 1 -0.00374800 -0.00635300 0.00458400 -0.00374800 -0.00635300 0.00458400 -Te 3.56360630 6.89187524 21.31666847 T 1 -0.01325000 0.00548600 0.00164800 -0.01325000 0.00548600 0.00164800 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.00137684 3.71673839 24.68286264 T 1 -0.01526400 0.00629400 0.00575200 -0.01526400 0.00629400 0.00575200 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08985318 4.77348495 21.18190073 T 1 -0.00305500 0.00222100 0.00113300 -0.00305500 0.00222100 0.00113300 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81351361 1.42964602 24.53334215 T 1 -0.00278300 -0.00267400 0.00239800 -0.00278300 -0.00267400 0.00239800 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.15046423 3.29822101 28.83362459 T 2 -0.00281300 0.00461200 0.00407000 -0.00281300 0.00461200 0.00407000 -O 5.36430567 4.07569859 29.65058877 T 2 0.00068500 -0.01352600 -0.00526300 0.00068500 -0.01352600 -0.00526300 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.7480203 energy=-129.7480203 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.89423528 4.20102102 22.63677285 T 1 0.00633300 -0.00482800 0.01526800 0.00633300 -0.00482800 0.01526800 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.66142751 1.73030345 25.52084320 T 1 0.02759800 -0.00697100 0.00762300 0.02759800 -0.00697100 0.00762300 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.08922266 8.13625604 19.39039080 T 1 0.00269800 0.00216100 -0.00548800 0.00269800 0.00216100 -0.00548800 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.31492994 5.48343460 22.62276960 T 1 -0.00025200 -0.00144200 -0.00955900 -0.00025200 -0.00144200 -0.00955900 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.90944103 7.62261887 18.87131571 T 1 -0.01463000 0.00173200 0.00092300 -0.01463000 0.00173200 0.00092300 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56826501 6.02046979 18.72803195 T 1 0.00693100 0.00300200 -0.00244000 0.00693100 0.00300200 -0.00244000 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.15631066 2.47467856 22.05043167 T 1 0.00163300 -0.00106900 -0.00122600 0.00163300 -0.00106900 -0.00122600 -Te 3.55158048 6.87673204 21.31472400 T 1 0.00942700 -0.00107800 0.00097500 0.00942700 -0.00107800 0.00097500 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.00104515 3.71339648 24.70462768 T 1 -0.00602200 0.01512100 0.02301200 -0.00602200 0.01512100 0.02301200 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.09248374 4.77131757 21.18476564 T 1 0.00437300 -0.00002100 -0.01060000 0.00437300 -0.00002100 -0.01060000 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81275662 1.42877594 24.53823694 T 1 0.00320600 -0.00166300 0.00201700 0.00320600 -0.00166300 0.00201700 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.16301740 3.50197737 29.08226370 T 2 -0.00257500 0.00765200 0.00507200 -0.00257500 0.00765200 0.00507200 -O 5.36467712 4.29264701 29.88987177 T 2 -0.00094800 -0.01337200 -0.00916000 -0.00094800 -0.01337200 -0.00916000 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.74355149 energy=-129.74355149 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.89991147 4.19724454 22.64620552 T 1 0.01033100 0.01373400 0.00969600 0.01033100 0.01373400 0.00969600 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.68292568 1.73615919 25.51813370 T 1 0.01251500 -0.00831100 0.00303900 0.01251500 -0.00831100 0.00303900 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.08909604 8.14261083 19.39163368 T 1 0.00047200 -0.00143100 0.00424500 0.00047200 -0.00143100 0.00424500 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.31778952 5.46911043 22.62114648 T 1 -0.00343100 -0.01576600 -0.00113200 -0.00343100 -0.01576600 -0.00113200 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.90745641 7.62456638 18.87083569 T 1 -0.00317600 -0.00374100 0.00214600 -0.00317600 -0.00374100 0.00214600 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.56953194 6.02342624 18.72719592 T 1 0.00498100 -0.00075000 -0.00505500 0.00498100 -0.00075000 -0.00505500 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.15843421 2.47354568 22.04642664 T 1 0.00010300 -0.00017000 0.00032100 0.00010300 -0.00017000 0.00032100 -Te 3.55490807 6.87596648 21.31224667 T 1 -0.01366900 -0.00888200 -0.00082500 -0.01366900 -0.00888200 -0.00082500 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.00835054 3.71480143 24.71495533 T 1 -0.01116900 0.00975400 0.00197700 -0.01116900 0.00975400 0.00197700 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.09329029 4.77144297 21.18205369 T 1 0.01268800 -0.00332500 0.00217900 0.01268800 -0.00332500 0.00217900 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81645619 1.43000081 24.53614721 T 1 -0.00307500 0.00344800 0.00447700 -0.00307500 0.00344800 0.00447700 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.15394867 3.72255809 29.33334441 T 2 0.00081900 0.01065100 0.01181000 0.00081900 0.01065100 0.01181000 -O 5.35586847 4.49687035 30.15688553 T 2 -0.00498400 -0.01853100 -0.01726800 -0.00498400 -0.01853100 -0.01726800 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-129.73838916 energy=-129.73838916 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.90981471 4.19650936 22.66032419 T 1 0.00256800 -0.00482800 0.00473900 0.00256800 -0.00482800 0.00473900 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.69064983 1.73931990 25.51759775 T 1 -0.00580700 -0.00304000 0.00329000 -0.00580700 -0.00304000 0.00329000 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.08838840 8.14236143 19.39301153 T 1 0.00167900 -0.00161000 -0.01052200 0.00167900 -0.00161000 -0.01052200 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.32186996 5.45578175 22.61972894 T 1 -0.01572900 0.00078100 0.00898800 -0.01572900 0.00078100 0.00898800 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.90579137 7.62502474 18.87010700 T 1 -0.00029100 0.00023200 0.00256700 -0.00029100 0.00023200 0.00256700 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -1.57502812 6.03167105 18.72670017 T 1 0.00135000 -0.00749300 -0.00514800 0.00135000 -0.00749300 -0.00514800 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 8.15703758 2.47575665 22.04965024 T 1 -0.00341800 -0.00154600 -0.00000100 -0.00341800 -0.00154600 -0.00000100 -Te 3.55153993 6.87386920 21.31279615 T 1 0.00232700 -0.00884800 -0.00480600 0.00232700 -0.00884800 -0.00480600 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.01010837 3.71782613 24.72309191 T 1 -0.00340800 0.00190600 -0.00707800 -0.00340800 0.00190600 -0.00707800 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08629381 4.76548213 21.17312078 T 1 -0.00027800 -0.00332900 -0.00125200 -0.00027800 -0.00332900 -0.00125200 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.81738091 1.43156333 24.53728114 T 1 -0.00543900 -0.00498000 0.00183200 -0.00543900 -0.00498000 0.00183200 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.16227755 3.97192850 29.57715052 T 2 0.00013500 0.00216000 0.00732700 0.00013500 0.00216000 0.00732700 -O 5.37391986 4.69704816 30.44199135 T 2 -0.00013700 -0.00810200 -0.00733900 -0.00013700 -0.00810200 -0.00733900 -50 -Lattice="10.912516593933105 -4.8205472208854785e-18 -0.03936275467276573 -4.3163323402404785 8.693294525146484 -6.867990016937256 -0.0 5.1043636887225e-15 41.680294036865234" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-129.72823587 energy=-129.72823587 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-129.71109362 pbc="T T T" -Ag 2.67129850 8.34990978 16.39827538 F 0 0.00000000 0.00000000 0.00000000 0.13910500 0.13839000 0.08166200 0.00000000 -Ag 3.87429930 4.21697968 22.56395519 T 1 -0.00882200 -0.01563400 0.01057700 -0.00882200 -0.01563400 0.01057700 0.00000000 -Ag 1.56690717 5.09246254 19.85195160 F 0 0.00000000 0.00000000 0.00000000 0.06776200 0.03386000 -0.16210500 0.00000000 -Ag 3.73106594 1.76612322 25.51429786 T 1 -0.01187200 -0.02313900 -0.00314100 -0.01187200 -0.02313900 -0.00314100 0.00000000 -Ag 4.51287889 4.69003248 19.30474091 F 0 0.00000000 0.00000000 0.00000000 -0.11818900 0.01076200 0.11856800 0.00000000 -Ag 2.05750405 8.15289293 19.41188307 T 1 -0.00807600 -0.00642900 -0.02358000 -0.00807600 -0.00642900 -0.02358000 0.00000000 -Ag -2.05396891 6.87776709 15.83408737 F 0 0.00000000 0.00000000 0.00000000 -0.22339300 0.04399100 -0.17352800 0.00000000 -Ag 0.10419738 2.53111982 22.74143982 F 0 0.00000000 0.00000000 0.00000000 0.22259400 -0.08605200 0.27130700 0.00000000 -Ag 1.31612782 5.53066456 22.61416969 T 1 0.01804600 -0.01033700 0.02335600 0.01804600 -0.01033700 0.02335600 0.00000000 -Ag 3.36933184 1.41314435 22.75841713 F 0 0.00000000 0.00000000 0.00000000 -0.26579600 0.00357700 -0.30783000 0.00000000 -Ag 4.88652742 7.62570076 18.86741139 T 1 0.01540800 0.00882900 -0.01091900 0.01540800 0.00882900 -0.01091900 0.00000000 -Ag 7.75407076 3.62027812 19.24840164 F 0 0.00000000 0.00000000 0.00000000 -0.03186100 -0.04458300 -0.06259500 0.00000000 -Ag 0.09467599 2.52555656 19.26357460 F 0 0.00000000 0.00000000 0.00000000 -0.01983700 0.10748200 0.14763200 0.00000000 -Ag -1.60769166 6.06662247 18.74336232 T 1 0.00400900 -0.03013400 0.01748800 0.00400900 -0.03013400 0.01748800 0.00000000 -Ag 5.60609150 7.97114754 15.80989742 F 0 0.00000000 0.00000000 0.00000000 0.01363700 0.19164100 0.10275000 0.00000000 -Ag 8.16993687 2.51816233 22.02754917 T 1 -0.01236800 -0.01333000 0.00913100 -0.01236800 -0.01333000 0.00913100 0.00000000 -Te 3.55863391 6.92443362 21.30990412 T 1 0.01316500 -0.02561400 0.03309400 0.01316500 -0.02561400 0.03309400 0.00000000 -Te 5.59039307 2.58844328 20.93971825 F 0 0.00000000 0.00000000 0.00000000 -0.25337200 0.04544000 0.03323100 0.00000000 -Te 0.07588447 7.97772551 17.52540398 F 0 0.00000000 0.00000000 0.00000000 -0.04471900 0.07338500 0.17325600 0.00000000 -Te 2.04141856 3.72016516 24.67107497 T 1 -0.02643300 0.01708500 -0.00548300 -0.02643300 0.01708500 -0.00548300 0.00000000 -Te 1.11850584 0.39277598 20.97942162 F 0 0.00000000 0.00000000 0.00000000 0.24808900 0.00403000 0.01613300 0.00000000 -Te -1.07467263 4.79861396 21.17794086 T 1 -0.00381800 0.01240000 -0.00504300 -0.00381800 0.01240000 -0.00504300 0.00000000 -Te 6.68627548 5.86634731 17.52574539 F 0 0.00000000 0.00000000 0.00000000 0.19250000 -0.06073700 0.02468300 0.00000000 -Te 8.83928140 1.42967084 24.49643433 T 1 -0.01901800 0.00070200 0.03341500 -0.01901800 0.00070200 0.03341500 0.00000000 -Ag 2.67129850 8.34990978 9.45156097 F 0 0.00000000 0.00000000 0.00000000 -0.15234700 0.21971400 0.26968200 0.00000000 -Ag 4.82946491 4.00326204 16.35891342 F 0 0.00000000 0.00000000 0.00000000 0.08852800 -0.13355800 -0.18835600 0.00000000 -Ag 1.56690717 5.09246254 12.90523720 F 0 0.00000000 0.00000000 0.00000000 -0.00914200 0.09328500 0.17207500 0.00000000 -Ag 3.72507334 0.74581546 19.81258965 F 0 0.00000000 0.00000000 0.00000000 0.06167000 -0.05081500 -0.08747100 0.00000000 -Ag 4.51287889 4.69003248 12.35802460 F 0 0.00000000 0.00000000 0.00000000 0.30802400 0.03692300 0.31404400 0.00000000 -Ag 6.67104483 0.34338507 19.26537704 F 0 0.00000000 0.00000000 0.00000000 0.01216300 -0.06051800 0.06045100 0.00000000 -Ag -2.05396891 6.87776709 8.88737202 F 0 0.00000000 0.00000000 0.00000000 -0.24101000 0.36821900 0.28916400 0.00000000 -Ag 0.10419738 2.53111982 15.79472446 F 0 0.00000000 0.00000000 0.00000000 0.10190100 -0.26745300 -0.12261400 0.00000000 -Ag 1.21116555 5.75979185 15.85106373 F 0 0.00000000 0.00000000 0.00000000 0.14142500 -0.15073000 0.02569600 0.00000000 -Ag 3.36933184 1.41314435 15.81170082 F 0 0.00000000 0.00000000 0.00000000 -0.10586700 -0.16519900 -0.18942700 0.00000000 -Ag 5.59590435 7.96692514 12.34104824 F 0 0.00000000 0.00000000 0.00000000 0.14055000 -0.11486000 -0.11610500 0.00000000 -Ag 7.75407076 3.62027812 12.30168533 F 0 0.00000000 0.00000000 0.00000000 -0.25823800 0.32517000 0.26719300 0.00000000 -Ag 0.09467599 2.52555656 12.31685829 F 0 0.00000000 0.00000000 0.00000000 0.07219500 -0.13192500 0.63867100 0.00000000 -Ag -2.06349015 6.87220383 12.35622120 F 0 0.00000000 0.00000000 0.00000000 -0.19335300 -0.02214000 -0.05978600 0.00000000 -Ag 5.60609150 7.97114754 8.86318207 F 0 0.00000000 0.00000000 0.00000000 0.44272500 0.23318800 0.04436800 0.00000000 -Ag 7.76425791 3.62450027 15.77053452 F 0 0.00000000 0.00000000 0.00000000 -0.24066400 -0.13198400 -0.10700400 0.00000000 -Te 3.43222690 6.93509054 14.03236485 F 0 0.00000000 0.00000000 0.00000000 -0.12200100 -0.15279500 -0.41626800 0.00000000 -Te 5.59039307 2.58844328 13.99300289 F 0 0.00000000 0.00000000 0.00000000 0.00104500 -0.04890400 -0.14940600 0.00000000 -Te 0.07588447 7.97772551 10.57868862 F 0 0.00000000 0.00000000 0.00000000 0.20003400 -0.21195100 -0.35259000 0.00000000 -Te 2.23405075 3.63107848 17.48604202 F 0 0.00000000 0.00000000 0.00000000 0.01104000 0.23546600 0.08433600 0.00000000 -Te 1.11850584 0.39277598 14.03270531 F 0 0.00000000 0.00000000 0.00000000 -0.25758500 0.23498100 -0.00613900 0.00000000 -Te -1.03966033 4.73942327 14.07206821 F 0 0.00000000 0.00000000 0.00000000 0.28886600 -0.17304500 -0.45080500 0.00000000 -Te 6.68627548 5.86634731 10.57902908 F 0 0.00000000 0.00000000 0.00000000 -0.03253000 -0.13705200 -0.09665500 0.00000000 -Te 8.84444141 1.51970005 17.48638153 F 0 0.00000000 0.00000000 0.00000000 -0.14370500 -0.15569300 -0.16284400 0.00000000 -C 5.18944651 4.28666717 29.66813654 T 2 0.00205300 -0.00368400 0.02479700 0.00205300 -0.00368400 0.02479700 0.00000000 -O 5.36412725 4.82030506 30.66994728 T 2 -0.00251700 -0.01022500 -0.02706800 -0.00251700 -0.01022500 -0.02706800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz deleted file mode 100644 index c515da75a..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_246_8191_5_222-2.xyz +++ /dev/null @@ -1,710 +0,0 @@ -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-237.29061133 energy=-237.29061133 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-237.25792102 pbc="T T T" -In 5.64096573 5.60570408 17.43764775 T 1 -0.02011000 -0.02781800 0.01972100 -0.02011000 -0.02781800 0.01972100 0.00000000 -In -1.62464475 12.53358529 17.36866873 T 1 0.00626700 0.00439400 0.00896500 0.00626700 0.00439400 0.00896500 0.00000000 -In 2.27577055 5.75603237 19.24378002 T 1 0.02538200 -0.01288200 0.01035000 0.02538200 -0.01288200 0.01035000 0.00000000 -In 2.34323888 12.74017058 19.02110685 T 1 -0.00027600 -0.01579200 0.00169800 -0.00027600 -0.01579200 0.00169800 0.00000000 -Cu 0.15478875 1.62343397 16.56050250 T 1 -0.00120100 -0.00692500 -0.01213900 -0.00120100 -0.00692500 -0.01213900 0.00000000 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.10489700 0.01378600 0.08748900 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.17474500 0.15231000 0.20067900 0.00000000 -Cu 3.96109287 9.08031024 18.74854047 T 1 0.00828200 0.00830200 -0.00719900 0.00828200 0.00830200 -0.00719900 0.00000000 -Se 0.82559658 4.41576991 17.35168024 T 1 -0.00072600 -0.01578700 -0.01537500 -0.00072600 -0.01578700 -0.01537500 0.00000000 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.01804300 0.16930500 0.13258600 0.00000000 -Se 4.51217037 4.50337800 19.53075452 T 1 0.00810900 0.01445800 -0.01367100 0.00810900 0.01445800 -0.01367100 0.00000000 -Se -2.80054908 11.33222371 19.46756524 T 1 0.00152700 -0.01412600 -0.01186500 0.00152700 -0.01412600 -0.01186500 0.00000000 -Se 5.32679862 1.27602310 17.48112462 T 1 -0.01178000 0.00087300 0.00915000 -0.01178000 0.00087300 0.00915000 0.00000000 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.07966700 -0.07356600 -0.14949700 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.10681100 -0.34317400 -0.17600000 0.00000000 -Se 1.85179818 8.27770500 19.47572891 T 1 -0.01432400 0.01839900 0.00642800 -0.01432400 0.01839900 0.00642800 0.00000000 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.71958900 0.03181400 0.36008800 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.75110800 0.00327300 0.23078600 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29677000 -0.53831800 -0.40107800 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29952600 -0.57994900 -0.63944800 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.06476600 0.30350400 0.06069600 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.65485900 0.50605500 0.92390900 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70148700 -0.58161200 0.92012000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16400000 0.00404300 -0.00495300 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.18329000 0.34154900 -0.02273000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10535400 0.06197100 -0.14841500 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09746000 0.19077500 0.05028100 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.14297500 0.11560200 -0.05410200 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04851800 0.34501000 -0.39023400 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22427600 -0.16510300 -0.30459800 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31166200 0.08411600 -0.30473800 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.09128000 -0.03689600 -0.31742400 0.00000000 -In 12.97072529 5.59651266 17.39075335 T 1 -0.01797300 -0.00108800 0.00096200 -0.01797300 -0.00108800 0.00096200 0.00000000 -In 5.65990690 12.53006848 17.37332538 T 1 0.00371000 0.00311600 0.00669900 0.00371000 0.00311600 0.00669900 0.00000000 -In 9.66636441 5.92055332 19.06025306 T 1 -0.00832800 0.02731800 0.01234600 -0.00832800 0.02731800 0.01234600 0.00000000 -In 9.63055140 12.74768561 19.01769333 T 1 -0.00310200 0.00483600 0.00284800 -0.00310200 0.00483600 0.00284800 0.00000000 -Cu 7.41612922 1.55262594 16.52100751 T 1 -0.01190400 -0.01026400 0.00194100 -0.01190400 -0.01026400 0.00194100 0.00000000 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.08495900 0.03556600 0.09571500 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.18864300 0.14947500 0.20394000 0.00000000 -Cu 11.23287900 9.06567928 18.73581555 T 1 0.00373900 0.01187900 -0.00480900 0.00373900 0.01187900 -0.00480900 0.00000000 -Se 8.12146625 4.47093183 17.38504391 T 1 0.00382000 -0.00515800 -0.01660900 0.00382000 -0.00515800 -0.01660900 0.00000000 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00961300 0.20207600 0.13298200 0.00000000 -Se 11.78827045 4.55831855 19.50809793 T 1 0.00114600 -0.01432300 0.01370500 0.00114600 -0.01432300 0.01370500 0.00000000 -Se 4.49562813 11.32962788 19.47804418 T 1 0.00416300 0.00204700 0.00445800 0.00416300 0.00204700 0.00445800 0.00000000 -Se 12.62353779 1.28103216 17.47798955 T 1 0.00831300 -0.00034800 -0.00863000 0.00831300 -0.00034800 -0.00863000 0.00000000 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.07278900 -0.05624100 -0.15181800 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09671900 -0.35351600 -0.19352400 0.00000000 -Se 9.10504753 8.34946802 19.52492546 T 1 -0.00252400 -0.00857100 -0.01328700 -0.00252400 -0.00857100 -0.01328700 0.00000000 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.74031800 0.03314400 0.32669400 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.74892900 0.00341500 0.23339200 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.34651800 -0.54795300 -0.44099100 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29905600 -0.58107200 -0.64587500 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.05960800 0.30050800 0.05977000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.66783500 0.51048700 0.91752900 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70316300 -0.58144200 0.91977100 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16248000 0.01051000 -0.01585100 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.16283900 0.34089300 -0.00648800 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10048700 0.06530800 -0.14717500 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.11942500 0.16507000 0.01880900 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.13826300 0.11430100 -0.04911400 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04745700 0.34408600 -0.38015400 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22767900 -0.16804400 -0.31285800 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31524700 0.08140100 -0.30747900 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.11326100 -0.03148300 -0.29079400 0.00000000 -C 1.02985342 5.00315955 21.48367227 T 2 0.00329300 -0.02284200 -0.00983000 0.00329300 -0.02284200 -0.00983000 0.00000000 -C 0.68220821 3.70703592 21.36633671 T 2 0.00900300 -0.00824300 0.01165800 0.00900300 -0.00824300 0.01165800 0.00000000 -H 1.85363772 5.20552460 22.17771921 T 2 0.00635200 0.00990800 -0.00938300 0.00635200 0.00990800 -0.00938300 0.00000000 -H 0.20651402 5.72545821 21.45209413 T 2 -0.02012900 -0.01482800 -0.00578800 -0.02012900 -0.01482800 -0.00578800 0.00000000 -O 0.42843267 2.58178041 21.18823927 T 2 0.02348600 0.03248300 -0.00224400 0.02348600 0.03248300 -0.00224400 0.00000000 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.2494278 energy=-237.2494278 pbc="T T T" -In 5.63236772 5.60026779 17.45034619 T 1 -0.00095500 0.00835900 -0.00807400 -0.00095500 0.00835900 -0.00807400 -In -1.62561316 12.53329550 17.37341028 T 1 0.00400900 0.00185000 -0.00330000 0.00400900 0.00185000 -0.00330000 -In 2.26499615 5.74825529 19.29826177 T 1 -0.01468800 -0.00951900 0.01137800 -0.01468800 -0.00951900 0.01137800 -In 2.33597262 12.72165939 19.03610386 T 1 0.00657100 -0.00698300 -0.00238900 0.00657100 -0.00698300 -0.00238900 -Cu 0.14867278 1.60458846 16.55137218 T 1 0.00035200 0.00558500 -0.00361600 0.00035200 0.00558500 -0.00361600 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.93825118 9.04002973 18.74098901 T 1 -0.00204400 0.00937300 0.00395600 -0.00204400 0.00937300 0.00395600 -Se 0.82956447 4.42159025 17.37005241 T 1 0.00638100 -0.00022800 0.02674900 0.00638100 -0.00022800 0.02674900 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.51031599 4.50711280 19.55411082 T 1 0.00837400 -0.01736400 -0.00529100 0.00837400 -0.01736400 -0.00529100 -Se -2.80258070 11.32977356 19.46805169 T 1 0.00202800 -0.00375000 0.00089800 0.00202800 -0.00375000 0.00089800 -Se 5.31293189 1.26133815 17.47649840 T 1 0.00616400 0.00380700 0.00989500 0.00616400 0.00380700 0.00989500 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.82457189 8.27377403 19.50040675 T 1 -0.00622700 -0.02336600 -0.00968300 -0.00622700 -0.02336600 -0.00968300 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.96891032 5.59570744 17.40965459 T 1 -0.00249100 -0.01123300 -0.00566000 -0.00249100 -0.01123300 -0.00566000 -In 5.65356608 12.52611340 17.38615246 T 1 -0.00048400 -0.00308700 0.00440600 -0.00048400 -0.00308700 0.00440600 -In 9.66472036 5.91791370 19.06709948 T 1 -0.00054200 0.00770400 0.00065600 -0.00054200 0.00770400 0.00065600 -In 9.62868936 12.74713512 19.01924723 T 1 -0.00021400 -0.00167000 0.00102800 -0.00021400 -0.00167000 0.00102800 -Cu 7.40010575 1.51762304 16.50566034 T 1 0.00418500 0.00726200 0.00207500 0.00418500 0.00726200 0.00207500 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23371311 9.06778067 18.73354182 T 1 -0.00294300 0.00139300 0.00011800 -0.00294300 0.00139300 0.00011800 -Se 8.11960836 4.47369056 17.38495932 T 1 0.00183100 -0.00140600 0.00373600 0.00183100 -0.00140600 0.00373600 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.78599477 4.55525693 19.52352596 T 1 -0.00140700 -0.00221100 -0.00190500 -0.00140700 -0.00221100 -0.00190500 -Se 4.47777125 11.29396719 19.47601443 T 1 0.00075900 0.01548200 -0.00646100 0.00075900 0.01548200 -0.00646100 -Se 12.62206125 1.28115306 17.47859359 T 1 -0.00488700 -0.00272200 0.00420500 -0.00488700 -0.00272200 0.00420500 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.10392827 8.34903278 19.52189977 T 1 0.00488600 -0.00454500 -0.00131600 0.00488600 -0.00454500 -0.00131600 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.10697301 4.97510101 21.80072683 T 2 0.00209100 0.02219400 -0.04841800 0.00209100 0.02219400 -0.04841800 -C 0.77754729 3.67407039 21.77988956 T 2 0.00830100 0.00207900 -0.04830500 0.00830100 0.00207900 -0.04830500 -H 1.99400428 5.23337029 22.38958055 T 2 0.00295800 0.01792200 -0.04471700 0.00295800 0.01792200 -0.04471700 -H 0.26807619 5.68033924 21.79731824 T 2 0.02943500 0.00441400 -0.04795400 0.02943500 0.00441400 -0.04795400 -O 0.51686959 2.53765892 21.68937182 T 2 0.01420600 0.02763000 -0.04968500 0.01420600 0.02763000 -0.04968500 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.1646007 energy=-237.1646007 pbc="T T T" -In 5.64851027 5.60095809 17.43966421 T 1 -0.00357000 -0.00123200 -0.00230800 -0.00357000 -0.00123200 -0.00230800 -In -1.62720544 12.53232198 17.37519152 T 1 0.00213100 0.00102900 -0.00137800 0.00213100 0.00102900 -0.00137800 -In 2.30793597 5.78531254 19.25151257 T 1 -0.00184300 -0.00929300 0.00636600 -0.00184300 -0.00929300 0.00636600 -In 2.33542850 12.72234551 19.03596148 T 1 0.01180800 -0.00642000 -0.00241000 0.01180800 -0.00642000 -0.00241000 -Cu 0.13950124 1.58008857 16.54371257 T 1 -0.00362100 0.00586300 -0.00236200 -0.00362100 0.00586300 -0.00236200 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.93063807 9.03733043 18.73682248 T 1 -0.00043200 0.00282500 0.00239400 -0.00043200 0.00282500 0.00239400 -Se 0.84125142 4.43124576 17.38026472 T 1 0.00073300 -0.00452300 0.01784400 0.00073300 -0.00452300 0.01784400 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.52123949 4.51218439 19.54882172 T 1 -0.00975900 -0.01045500 0.00579900 -0.00975900 -0.01045500 0.00579900 -Se -2.80184731 11.32663498 19.46968714 T 1 0.00193400 -0.00087400 -0.00510500 0.00193400 -0.00087400 -0.00510500 -Se 5.31237895 1.26195276 17.47616818 T 1 0.01355700 -0.00072600 0.00878900 0.01355700 -0.00072600 0.00878900 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.81472696 8.28332463 19.50727907 T 1 -0.00428400 -0.01062900 -0.00547500 -0.00428400 -0.01062900 -0.00547500 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97323439 5.59410239 17.41566328 T 1 -0.00487600 0.00096500 -0.00527700 -0.00487600 0.00096500 -0.00527700 -In 5.65452660 12.52663965 17.38498355 T 1 -0.00005900 -0.00385100 0.00227300 -0.00005900 -0.00385100 0.00227300 -In 9.67651291 5.92103954 19.07119528 T 1 -0.00349200 -0.00201400 -0.00585200 -0.00349200 -0.00201400 -0.00585200 -In 9.62845931 12.74434532 19.02212400 T 1 0.00191800 -0.00426400 0.00259100 0.00191800 -0.00426400 0.00259100 -Cu 7.40022721 1.51448613 16.50464505 T 1 -0.00408000 0.00877500 0.00555900 -0.00408000 0.00877500 0.00555900 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23096196 9.06578605 18.73317122 T 1 0.00285200 0.00153800 -0.00209600 0.00285200 0.00153800 -0.00209600 -Se 8.13020310 4.47501564 17.38408264 T 1 0.00076100 -0.00002100 0.01074400 0.00076100 -0.00002100 0.01074400 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.78867864 4.54835314 19.52317277 T 1 0.00007500 0.00301800 0.00402000 0.00007500 0.00301800 0.00402000 -Se 4.47681255 11.29228332 19.47184643 T 1 -0.00323200 0.01339800 -0.00394400 -0.00323200 0.01339800 -0.00394400 -Se 12.61543509 1.27745290 17.48130872 T 1 -0.00549800 -0.01068100 0.00041200 -0.00549800 -0.01068100 0.00041200 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09957326 8.34822016 19.51874493 T 1 0.00402300 0.00176600 0.00724400 0.00402300 0.00176600 0.00724400 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.05062167 4.90805127 22.18336484 T 2 0.00204000 0.00261300 -0.05589500 0.00204000 0.00261300 -0.05589500 -C 0.73239351 3.61734666 22.09688551 T 2 0.00821000 0.00808100 -0.04235900 0.00821000 0.00808100 -0.04235900 -H 1.98180520 5.16926274 22.69181835 T 2 0.01377700 0.01650100 -0.04378200 0.01377700 0.01650100 -0.04378200 -H 0.24014161 5.63944738 22.12782371 T 2 0.02327600 0.00171200 -0.04599200 0.02327600 0.00171200 -0.04599200 -O 0.47076898 2.47914437 21.97172272 T 2 0.01465400 0.02330500 -0.02386900 0.01465400 0.02330500 -0.02386900 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.11044505 energy=-237.11044505 pbc="T T T" -In 5.67306546 5.60197138 17.42305132 T 1 -0.00847300 -0.00783600 0.00315700 -0.00847300 -0.00783600 0.00315700 -In -1.62650087 12.53243697 17.37476669 T 1 0.00052400 0.00028300 -0.00346900 0.00052400 0.00028300 -0.00346900 -In 2.36107421 5.83866552 19.16545511 T 1 0.00260300 -0.00638900 -0.00890700 0.00260300 -0.00638900 -0.00890700 -In 2.33716266 12.72169273 19.03382570 T 1 0.01226900 -0.00603600 0.00086100 0.01226900 -0.00603600 0.00086100 -Cu 0.13032880 1.55930597 16.53437066 T 1 -0.00567300 0.00036900 -0.00484600 -0.00567300 0.00036900 -0.00484600 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.92782409 9.03884387 18.73195602 T 1 -0.01466200 -0.00446300 0.00921100 -0.01466200 -0.00446300 0.00921100 -Se 0.84948334 4.44225261 17.37978414 T 1 -0.00196100 -0.01134600 0.02512400 -0.00196100 -0.01134600 0.02512400 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.52975084 4.52810045 19.53156445 T 1 -0.01451000 -0.00502000 0.00935500 -0.01451000 -0.00502000 0.00935500 -Se -2.79680248 11.32430602 19.46943576 T 1 0.00226300 -0.00545600 0.00327800 0.00226300 -0.00545600 0.00327800 -Se 5.31230108 1.25963580 17.47681743 T 1 0.01249700 0.00137200 0.00811500 0.01249700 0.00137200 0.00811500 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.80378838 8.29735242 19.51252307 T 1 0.01409400 0.00561600 -0.00146400 0.01409400 0.00561600 -0.00146400 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97529980 5.59552825 17.41632340 T 1 -0.00616400 0.00167400 -0.00364800 -0.00616400 0.00167400 -0.00364800 -In 5.65687647 12.52708632 17.38330894 T 1 -0.00416500 -0.00187200 0.00505000 -0.00416500 -0.00187200 0.00505000 -In 9.69109871 5.92820698 19.07789980 T 1 -0.01087500 -0.00735500 -0.01239800 -0.01087500 -0.00735500 -0.01239800 -In 9.63133171 12.73725703 19.02545995 T 1 0.00146000 -0.01262200 -0.00228900 0.00146000 -0.01262200 -0.00228900 -Cu 7.39856698 1.50910014 16.50251297 T 1 -0.00040500 0.01015500 0.00591400 -0.00040500 0.01015500 0.00591400 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23095478 9.06347436 18.73305827 T 1 0.00227700 0.00348800 -0.00057500 0.00227700 0.00348800 -0.00057500 -Se 8.14405066 4.47361205 17.38872947 T 1 0.00707300 0.00052400 0.01505900 0.00707300 0.00052400 0.01505900 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.79731469 4.54752477 19.52407719 T 1 -0.00278700 0.00649300 -0.00239600 -0.00278700 0.00649300 -0.00239600 -Se 4.47889926 11.29249171 19.46958551 T 1 -0.00649800 0.01009700 -0.00187100 -0.00649800 0.01009700 -0.00187100 -Se 12.60836190 1.26877207 17.47843278 T 1 -0.01349100 -0.00567600 -0.00796700 -0.01349100 -0.00567600 -0.00796700 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09877867 8.35160753 19.52130723 T 1 0.00742800 0.00077600 0.00123300 0.00742800 0.00077600 0.00123300 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.98610032 4.83874163 22.56114987 T 2 0.01352700 0.00399200 -0.02914200 0.01352700 0.00399200 -0.02914200 -C 0.68145396 3.55765705 22.41209391 T 2 0.00187500 0.01181100 -0.03235800 0.00187500 0.01181100 -0.03235800 -H 1.94217599 5.10603032 23.01436902 T 2 -0.00198100 0.00815900 -0.02718200 -0.00198100 0.00815900 -0.02718200 -H 0.20607362 5.58949171 22.42450056 T 2 0.00779600 0.00142800 -0.01937900 0.00779600 0.00142800 -0.01937900 -O 0.42180644 2.41973594 22.25205493 T 2 0.00416500 0.00147200 -0.00466000 0.00416500 0.00147200 -0.00466000 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.08155684 energy=-237.08155684 pbc="T T T" -In 5.67992043 5.60061255 17.41855030 T 1 -0.00303400 -0.00607000 0.00420500 -0.00303400 -0.00607000 0.00420500 -In -1.62621353 12.53214440 17.37516868 T 1 -0.00250500 -0.00155800 -0.00038400 -0.00250500 -0.00155800 -0.00038400 -In 2.38653565 5.87784461 19.12899188 T 1 0.01432600 -0.02311600 -0.01340700 0.01432600 -0.02311600 -0.01340700 -In 2.33995871 12.72138788 19.03348786 T 1 0.00668900 -0.00733100 -0.00225400 0.00668900 -0.00733100 -0.00225400 -Cu 0.12419676 1.54589075 16.52778955 T 1 -0.00537100 -0.00780200 -0.01168300 -0.00537100 -0.00780200 -0.01168300 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.92502722 9.04049715 18.73075298 T 1 -0.01394000 -0.01017500 0.00478700 -0.01394000 -0.01017500 0.00478700 -Se 0.85790042 4.45287320 17.38474802 T 1 -0.00301600 -0.00456500 0.01599100 -0.00301600 -0.00456500 0.01599100 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.52602014 4.53204389 19.52430072 T 1 -0.01662100 0.00313500 0.01283900 -0.01662100 0.00313500 0.01283900 -Se -2.79616198 11.32247342 19.47014241 T 1 -0.00046500 -0.00680900 -0.00305400 -0.00046500 -0.00680900 -0.00305400 -Se 5.31279700 1.25841730 17.47640089 T 1 0.00448200 0.00235600 0.01138400 0.00448200 0.00235600 0.01138400 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.79594375 8.31518425 19.52015219 T 1 0.01451000 0.01274200 -0.00414200 0.01451000 0.01274200 -0.00414200 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97791056 5.59669635 17.41706803 T 1 -0.00303800 -0.00129500 -0.00317600 -0.00303800 -0.00129500 -0.00317600 -In 5.65819160 12.52781810 17.38226059 T 1 -0.00211200 -0.00109500 0.00117200 -0.00211200 -0.00109500 0.00117200 -In 9.69423023 5.92957763 19.07702432 T 1 -0.00110500 -0.00440500 -0.00288000 -0.00110500 -0.00440500 -0.00288000 -In 9.63156756 12.73388974 19.02669422 T 1 0.00129500 -0.01668300 -0.00341800 0.00129500 -0.01668300 -0.00341800 -Cu 7.39782809 1.50665829 16.50111129 T 1 0.00273900 0.00911400 0.00449400 0.00273900 0.00911400 0.00449400 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23039338 9.06150857 18.73255394 T 1 0.00031500 0.00471900 0.00321600 0.00031500 0.00471900 0.00321600 -Se 8.14859453 4.47296773 17.39141136 T 1 -0.00415000 0.00450500 0.00130600 -0.00415000 0.00450500 0.00130600 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.80154790 4.55180279 19.52545761 T 1 -0.00459700 0.00017400 0.00202900 -0.00459700 0.00017400 0.00202900 -Se 4.48267194 11.29502979 19.46879128 T 1 -0.00954200 0.01077200 0.00117000 -0.00954200 0.01077200 0.00117000 -Se 12.60368688 1.26494336 17.47670454 T 1 0.00088600 0.00841500 0.00399300 0.00088600 0.00841500 0.00399300 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09757248 8.35084957 19.52169582 T 1 0.00693200 0.00993300 -0.00220700 0.00693200 0.00993300 -0.00220700 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.95710148 4.76462019 22.92750069 T 2 0.02152100 0.03221400 -0.01046100 0.02152100 0.03221400 -0.01046100 -C 0.67011413 3.49153986 22.71576445 T 2 -0.01064800 -0.02636700 -0.03378900 -0.01064800 -0.02636700 -0.03378900 -H 1.91424840 5.02988278 23.37880051 T 2 -0.00367400 0.00061300 -0.01725600 -0.00367400 0.00061300 -0.01725600 -H 0.19625905 5.52546412 22.74823465 T 2 -0.00270800 -0.00635100 -0.00836200 -0.00270800 -0.00635100 -0.00836200 -O 0.42124129 2.35666982 22.51071717 T 2 0.00588100 0.00399900 -0.00808600 0.00588100 0.00399900 -0.00808600 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.0645459 energy=-237.0645459 pbc="T T T" -In 5.68329037 5.59963881 17.41739485 T 1 0.00085500 -0.00038200 -0.00090600 0.00085500 -0.00038200 -0.00090600 -In -1.62636578 12.53186730 17.37524643 T 1 -0.00161500 0.00164800 -0.00141800 -0.00161500 0.00164800 -0.00141800 -In 2.39701246 5.89057236 19.10865748 T 1 0.00819600 -0.01486900 -0.01092100 0.00819600 -0.01486900 -0.01092100 -In 2.33973979 12.72158758 19.03338110 T 1 0.00686100 -0.00917500 -0.00246000 0.00686100 -0.00917500 -0.00246000 -Cu 0.12037387 1.54219648 16.52495398 T 1 -0.00033000 -0.01087700 -0.01676600 -0.00033000 -0.01087700 -0.01676600 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.92126893 9.03732576 18.73015960 T 1 -0.00582200 -0.00801700 0.00040000 -0.00582200 -0.00801700 0.00040000 -Se 0.85935855 4.45514253 17.38535696 T 1 -0.00753600 0.00100700 0.01289000 -0.00753600 0.00100700 0.01289000 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.52482131 4.53479018 19.52220902 T 1 -0.01566600 -0.00088300 0.01147700 -0.01566600 -0.00088300 0.01147700 -Se -2.79616863 11.32233280 19.47008362 T 1 0.00108900 -0.00626500 -0.00053600 0.00108900 -0.00626500 -0.00053600 -Se 5.31311180 1.25851025 17.47598817 T 1 -0.00108500 0.00372600 0.01463100 -0.00108500 0.00372600 0.01463100 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.79295282 8.31875103 19.52348016 T 1 0.00813000 0.00095400 -0.00614500 0.00813000 0.00095400 -0.00614500 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97765384 5.59723265 17.41774121 T 1 -0.00261500 -0.00330600 -0.00105600 -0.00261500 -0.00330600 -0.00105600 -In 5.65789053 12.52768992 17.38245700 T 1 -0.00397900 -0.00171100 0.00400300 -0.00397900 -0.00171100 0.00400300 -In 9.69647170 5.92975568 19.07860101 T 1 0.00341600 -0.01130200 -0.00369900 0.00341600 -0.01130200 -0.00369900 -In 9.63068418 12.73183862 19.02685307 T 1 0.00115000 -0.00974900 -0.00174400 0.00115000 -0.00974900 -0.00174400 -Cu 7.39763019 1.50641853 16.50081485 T 1 0.00615600 0.01032700 0.00315800 0.00615600 0.01032700 0.00315800 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23020953 9.06237938 18.73245435 T 1 -0.00039300 0.00157300 0.00326500 -0.00039300 0.00157300 0.00326500 -Se 8.15092732 4.47165959 17.39121392 T 1 -0.00450800 0.00123100 0.00530300 -0.00450800 0.00123100 0.00530300 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.80398807 4.55097725 19.52662387 T 1 -0.00336100 0.00817100 0.00090100 -0.00336100 0.00817100 0.00090100 -Se 4.48112771 11.29388463 19.46820653 T 1 -0.00613300 0.00834500 -0.00235700 -0.00613300 0.00834500 -0.00235700 -Se 12.60097884 1.26320163 17.47697310 T 1 0.01618300 0.01285400 0.00034200 0.01618300 0.01285400 0.00034200 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09754354 8.35060609 19.52197662 T 1 0.01102300 0.01121300 -0.00312000 0.01102300 0.01121300 -0.00312000 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.94925516 4.70796961 23.26724825 T 2 0.01336900 0.00701200 -0.01317300 0.01336900 0.00701200 -0.01317300 -C 0.66461531 3.43517691 23.05335185 T 2 -0.00086600 0.01877600 -0.01731500 -0.00086600 0.01877600 -0.01731500 -H 1.90607608 4.97594030 23.71752939 T 2 -0.00680200 -0.00424200 -0.01454600 -0.00680200 -0.00424200 -0.01454600 -H 0.20298174 5.47313883 23.04975172 T 2 -0.00302400 -0.01239500 -0.00457400 -0.00302400 -0.01239500 -0.00457400 -O 0.41556910 2.29892525 22.85356474 T 2 0.00158000 -0.01837500 -0.00338200 0.00158000 -0.01837500 -0.00338200 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.05069899 energy=-237.05069899 pbc="T T T" -In 5.68373871 5.59822559 17.41650492 T 1 -0.00043100 0.00810400 -0.00037100 -0.00043100 0.00810400 -0.00037100 -In -1.62630510 12.53196418 17.37538915 T 1 -0.00200200 -0.00068700 -0.00003000 -0.00200200 -0.00068700 -0.00003000 -In 2.40082627 5.89733362 19.09868737 T 1 -0.00440500 -0.00403500 -0.01276400 -0.00440500 -0.00403500 -0.01276400 -In 2.34024129 12.72088028 19.03410035 T 1 0.01015600 -0.00960600 -0.00097500 0.01015600 -0.00960600 -0.00097500 -Cu 0.11920166 1.53875059 16.52346250 T 1 0.00348900 -0.01027800 -0.01717600 0.00348900 -0.01027800 -0.01717600 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.92257656 9.03765422 18.73079248 T 1 -0.00168400 -0.00632200 -0.00106700 -0.00168400 -0.00632200 -0.00106700 -Se 0.85905858 4.45648073 17.38607058 T 1 -0.01129400 -0.00160800 0.00858300 -0.01129400 -0.00160800 0.00858300 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.52128743 4.53665813 19.52132338 T 1 -0.00349200 -0.00720900 0.00429400 -0.00349200 -0.00720900 0.00429400 -Se -2.79552822 11.32188742 19.47114848 T 1 0.00626500 -0.00635200 0.00324300 0.00626500 -0.00635200 0.00324300 -Se 5.31275694 1.25829217 17.47676616 T 1 -0.00196700 -0.00216000 0.01054100 -0.00196700 -0.00216000 0.01054100 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.79332793 8.32249207 19.52293767 T 1 0.00931200 -0.00476800 0.00459200 0.00931200 -0.00476800 0.00459200 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97553898 5.59727903 17.41889124 T 1 0.00096700 -0.00285300 -0.00138500 0.00096700 -0.00285300 -0.00138500 -In 5.65783953 12.52778558 17.38337410 T 1 -0.00243500 -0.00078200 -0.00053600 -0.00243500 -0.00078200 -0.00053600 -In 9.69402046 5.93094368 19.07681242 T 1 0.00433300 -0.01278300 -0.00088400 0.00433300 -0.01278300 -0.00088400 -In 9.63119596 12.72915822 19.02666469 T 1 -0.00278400 -0.00071700 0.00156500 -0.00278400 -0.00071700 0.00156500 -Cu 7.39642764 1.50338324 16.49910670 T 1 0.00585600 0.01160400 0.00457900 0.00585600 0.01160400 0.00457900 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23100984 9.06229023 18.73359919 T 1 -0.00377900 -0.00044400 0.00302500 -0.00377900 -0.00044400 0.00302500 -Se 8.15018287 4.47101746 17.39074605 T 1 -0.00586000 -0.00086700 0.00118400 -0.00586000 -0.00086700 0.00118400 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.79878537 4.55000314 19.52478867 T 1 0.00173300 -0.00056800 -0.00341800 0.00173300 -0.00056800 -0.00341800 -Se 4.48372072 11.29452660 19.46937302 T 1 -0.01173200 0.01016100 -0.00238500 -0.01173200 0.01016100 -0.00238500 -Se 12.60120265 1.26117399 17.47719222 T 1 0.01197500 0.01389600 -0.00036500 0.01197500 0.01389600 -0.00036500 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09634638 8.35109772 19.52150862 T 1 0.00140200 0.01629900 0.00039600 0.00140200 0.01629900 0.00039600 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.94639086 4.66074505 23.62638585 T 2 0.01203300 0.01808500 -0.01077100 0.01203300 0.01808500 -0.01077100 -C 0.66062127 3.39749757 23.36703383 T 2 -0.00664400 -0.00011400 -0.02078800 -0.00664400 -0.00011400 -0.02078800 -H 1.89886085 4.91232703 24.09387652 T 2 0.00117700 -0.00188100 -0.00716800 0.00117700 -0.00188100 -0.00716800 -H 0.21473155 5.43762632 23.40175112 T 2 -0.00454300 -0.00772100 -0.00233200 -0.00454300 -0.00772100 -0.00233200 -O 0.40775050 2.26899284 23.12884335 T 2 0.00263100 -0.00120100 -0.00597200 0.00263100 -0.00120100 -0.00597200 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.04127398 energy=-237.04127398 pbc="T T T" -In 5.68356852 5.59661582 17.41562045 T 1 -0.00064300 0.01679300 0.00290800 -0.00064300 0.01679300 0.00290800 -In -1.62655394 12.53172795 17.37511319 T 1 -0.00264400 0.00002100 0.00353700 -0.00264400 0.00002100 0.00353700 -In 2.40119722 5.89928441 19.08996060 T 1 0.00649400 -0.00700600 -0.00269600 0.00649400 -0.00700600 -0.00269600 -In 2.34084567 12.72187832 19.03267507 T 1 0.00047100 -0.00164900 -0.00125600 0.00047100 -0.00164900 -0.00125600 -Cu 0.11966896 1.54205223 16.52237569 T 1 -0.00307600 -0.01140200 -0.01243300 -0.00307600 -0.01140200 -0.01243300 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.92858912 9.04212901 18.73292719 T 1 -0.00532400 -0.00425400 -0.00030300 -0.00532400 -0.00425400 -0.00030300 -Se 0.85538372 4.45297861 17.38873803 T 1 -0.00018700 0.00509100 -0.01357700 -0.00018700 0.00509100 -0.01357700 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.51943939 4.53492818 19.51957471 T 1 -0.00719000 0.00726600 -0.00019100 -0.00719000 0.00726600 -0.00019100 -Se -2.79570591 11.32149933 19.47171348 T 1 0.00737800 -0.00848200 -0.00117800 0.00737800 -0.00848200 -0.00117800 -Se 5.31369874 1.25869051 17.47820113 T 1 -0.00654000 -0.00280500 0.00086100 -0.00654000 -0.00280500 0.00086100 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.79727654 8.32395550 19.52021995 T 1 0.01414100 0.00141000 0.00611300 0.01414100 0.00141000 0.00611300 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97351415 5.59763647 17.41862147 T 1 -0.00089000 -0.00607500 0.00465100 -0.00089000 -0.00607500 0.00465100 -In 5.65797084 12.52765936 17.38280926 T 1 -0.00034600 0.00416400 -0.00242600 -0.00034600 0.00416400 -0.00242600 -In 9.69260570 5.93045478 19.07679716 T 1 0.00671200 -0.01660300 -0.00039600 0.00671200 -0.01660300 -0.00039600 -In 9.63106639 12.72878939 19.02658338 T 1 -0.00171700 0.00315000 0.00324800 -0.00171700 0.00315000 0.00324800 -Cu 7.39661378 1.50558919 16.49906901 T 1 0.00514900 0.01109800 0.00597100 0.00514900 0.01109800 0.00597100 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.22897264 9.06207214 18.73315368 T 1 0.00236400 0.00045800 0.00178000 0.00236400 0.00045800 0.00178000 -Se 8.14993842 4.47121670 17.39028843 T 1 -0.00691200 -0.00616400 0.00004700 -0.00691200 -0.00616400 0.00004700 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.79628198 4.54870789 19.52385451 T 1 -0.00015300 0.00103100 -0.00428600 -0.00015300 0.00103100 -0.00428600 -Se 4.48459332 11.29960220 19.47122532 T 1 -0.00384100 -0.00060000 0.00233800 -0.00384100 -0.00060000 0.00233800 -Se 12.60140351 1.26151245 17.47618619 T 1 0.01636200 0.01214700 0.00177600 0.01636200 0.01214700 0.00177600 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09543741 8.35002303 19.52128610 T 1 -0.00328900 0.02475100 -0.00328800 -0.00328900 0.02475100 -0.00328800 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.94546558 4.60455206 23.96136973 T 2 0.00374100 0.01443300 -0.00734100 0.00374100 0.01443300 -0.00734100 -C 0.65538504 3.34093615 23.70957648 T 2 -0.00313700 0.00579600 -0.01178500 -0.00313700 0.00579600 -0.01178500 -H 1.89597563 4.85556503 24.43306095 T 2 0.00113000 -0.00389500 -0.00674800 0.00113000 -0.00389500 -0.00674800 -H 0.22323212 5.38456357 23.71749905 T 2 -0.00137500 -0.01271700 -0.00261300 -0.00137500 -0.01271700 -0.00261300 -O 0.39816509 2.21128848 23.48104556 T 2 0.00168800 -0.01528700 -0.00362300 0.00168800 -0.01528700 -0.00362300 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-237.03380303 energy=-237.03380303 pbc="T T T" -In 5.68093664 5.59745933 17.41366705 T 1 0.00681100 0.00876800 0.01318600 0.00681100 0.00876800 0.01318600 -In -1.62682104 12.53180195 17.37413057 T 1 -0.00103100 0.00015800 0.00411900 -0.00103100 0.00015800 0.00411900 -In 2.40094688 5.90349888 19.08507167 T 1 0.01279500 -0.01212500 0.00108800 0.01279500 -0.01212500 0.00108800 -In 2.33899152 12.72483969 19.03091548 T 1 0.01057100 -0.01246400 -0.00088500 0.01057100 -0.01246400 -0.00088500 -Cu 0.11958189 1.54146862 16.52146594 T 1 -0.00529300 -0.01273800 -0.01269100 -0.00529300 -0.01273800 -0.01269100 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.93304184 9.04579516 18.73583314 T 1 -0.00453600 0.00400200 -0.00129600 -0.00453600 0.00400200 -0.00129600 -Se 0.85446939 4.45252040 17.38956966 T 1 0.00023600 0.01027100 -0.01865000 0.00023600 0.01027100 -0.01865000 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.51746006 4.53583000 19.51880868 T 1 -0.01653800 0.01374700 -0.00639000 -0.01653800 0.01374700 -0.00639000 -Se -2.79482184 11.32172028 19.47098984 T 1 0.00881000 -0.00475200 -0.00076700 0.00881000 -0.00475200 -0.00076700 -Se 5.31273125 1.26066688 17.47737505 T 1 -0.00168900 0.00636800 0.00811000 -0.00168900 0.00636800 0.00811000 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.79953324 8.32770355 19.51913106 T 1 0.00875500 0.01071700 0.00616600 0.00875500 0.01071700 0.00616600 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 12.97203596 5.59743704 17.42028578 T 1 0.00270900 -0.00697900 0.00110200 0.00270900 -0.00697900 0.00110200 -In 5.65901136 12.52869032 17.38049844 T 1 -0.00205700 0.00351700 -0.00144500 -0.00205700 0.00351700 -0.00144500 -In 9.69156627 5.92909846 19.07727158 T 1 0.00645100 -0.00864700 0.00094900 0.00645100 -0.00864700 0.00094900 -In 9.63130296 12.72846077 19.02539412 T 1 0.00069900 0.00416100 0.00604400 0.00069900 0.00416100 0.00604400 -Cu 7.39640404 1.50698906 16.49959036 T 1 0.00805000 0.01166700 0.00333600 0.00805000 0.01166700 0.00333600 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.23020829 9.06137770 18.73225516 T 1 -0.00029600 0.00413500 0.00498200 -0.00029600 0.00413500 0.00498200 -Se 8.14842717 4.47297233 17.38946561 T 1 -0.01153200 -0.01153600 0.00159700 -0.01153200 -0.01153600 0.00159700 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.79578362 4.54755019 19.52502457 T 1 -0.00692500 0.00498900 -0.00591200 -0.00692500 0.00498900 -0.00591200 -Se 4.48705028 11.30733847 19.47120184 T 1 -0.01722800 -0.00105800 0.00416300 -0.01722800 -0.00105800 0.00416300 -Se 12.60128934 1.26147878 17.47509388 T 1 0.01810900 0.00834400 0.00863900 0.01810900 0.00834400 0.00863900 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.09683867 8.35068659 19.52052386 T 1 -0.00327700 0.01140800 -0.00531500 -0.00327700 0.01140800 -0.00531500 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 0.94548982 4.54413714 24.29971240 T 2 0.00219500 0.02883900 -0.00150300 0.00219500 0.02883900 -0.00150300 -C 0.65419349 3.28052813 24.05154875 T 2 -0.00459600 -0.01903900 -0.00601600 -0.00459600 -0.01903900 -0.00601600 -H 1.89386981 4.79461199 24.77630762 T 2 -0.00457000 -0.00438900 -0.01064700 -0.00457000 -0.00438900 -0.01064700 -H 0.22832616 5.32549035 24.04412773 T 2 0.00919700 -0.01925400 -0.00066100 0.00919700 -0.01925400 -0.00066100 -O 0.39605831 2.14973080 23.82860970 T 2 0.00281300 0.00285100 0.00190200 0.00281300 0.00285100 0.00190200 -69 -Lattice="14.57761287689209 -1.0931459169214777e-31 -8.926213192667109e-16 -3.6444032192230225 13.868426322937012 2.1040971279144287 -0.0 3.607486217301753e-15 29.457361221313477" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-237.02417244 energy=-237.02417244 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-236.99202559 pbc="T T T" -In 5.67773780 5.59121234 17.41728801 T 1 0.01043900 0.01936600 0.01996100 0.01043900 0.01936600 0.01996100 0.00000000 -In -1.62835330 12.53307911 17.37379539 T 1 0.00899300 -0.00083000 -0.00067700 0.00899300 -0.00083000 -0.00067700 0.00000000 -In 2.39244668 5.86085903 19.07460996 T 1 0.00324500 -0.00746000 -0.00570900 0.00324500 -0.00746000 -0.00570900 0.00000000 -In 2.34347105 12.74395388 19.02184954 T 1 -0.01985300 0.01603300 0.00370700 -0.01985300 0.01603300 0.00370700 0.00000000 -Cu 0.15281555 1.61116946 16.54891631 T 1 -0.01757200 -0.01643100 0.00765800 -0.01757200 -0.01643100 0.00765800 0.00000000 -Cu 0.81268793 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.09106100 0.03119200 0.08541800 0.00000000 -Cu 4.45709133 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.18008200 0.15143500 0.20021700 0.00000000 -Cu 3.95882155 9.07657955 18.74839090 T 1 -0.02076500 -0.01687300 -0.00336600 -0.02076500 -0.01687300 -0.00336600 0.00000000 -Se 0.83366198 4.42261710 17.36893550 T 1 0.02113000 0.01499700 0.00071100 0.02113000 0.01499700 0.00071100 0.00000000 -Se 0.81268793 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.01346300 0.18968100 0.14617400 0.00000000 -Se 4.51186990 4.50189421 19.51362692 T 1 0.01150800 0.01873300 -0.01158000 0.01150800 0.01873300 -0.01158000 0.00000000 -Se -2.80824765 11.33188655 19.46615835 T 1 0.01695300 -0.01196500 0.00893700 0.01695300 -0.01196500 0.00893700 0.00000000 -Se 5.32436723 1.28128712 17.48124760 T 1 0.00573300 -0.02734700 -0.00832600 0.00573300 -0.02734700 -0.00832600 0.00000000 -Se -1.61691415 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.08297800 -0.09397700 -0.14878700 0.00000000 -Se 2.02748895 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.08100200 -0.34120400 -0.20198000 0.00000000 -Se 1.83329503 8.29929739 19.49796368 T 1 -0.00882100 0.02141500 0.01573800 -0.00882100 0.02141500 0.01573800 0.00000000 -In 5.67189217 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.72696200 0.03506900 0.34750000 0.00000000 -In -1.61691415 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.75180700 0.00498600 0.23652600 0.00000000 -In 2.02748895 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.32771500 -0.56288800 -0.43859800 0.00000000 -In 2.02748895 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29735700 -0.58271500 -0.64400600 0.00000000 -Cu 0.81268793 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.06489700 0.30140700 0.05740400 0.00000000 -Cu 0.81268793 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.66278400 0.50989600 0.91619500 0.00000000 -Cu 4.45709133 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70088800 -0.58105000 0.91753900 0.00000000 -Cu 4.45709133 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16592000 0.00758500 -0.01046500 0.00000000 -Se 0.81268793 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.16973400 0.34129300 -0.01438300 0.00000000 -Se 0.81268793 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10184000 0.06610500 -0.14629200 0.00000000 -Se 4.45709133 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09137700 0.17965300 0.03007000 0.00000000 -Se -2.83171535 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.14017200 0.12002800 -0.05439300 0.00000000 -Se 5.67189217 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04737100 0.34528900 -0.38517900 0.00000000 -Se -1.61691415 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22777500 -0.16951300 -0.31003500 0.00000000 -Se 2.02748895 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31279300 0.08108200 -0.30066700 0.00000000 -Se 2.02748895 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.10139400 -0.03839900 -0.30043200 0.00000000 -In 12.96498676 5.59429866 17.41109542 T 1 -0.00288600 0.01707700 0.01687500 -0.00288600 0.01707700 0.01687500 0.00000000 -In 5.66208277 12.53235670 17.37442409 T 1 0.00187900 -0.00939200 -0.00342800 0.00187900 -0.00939200 -0.00342800 0.00000000 -In 9.68888692 5.91387201 19.07898815 T 1 0.00756100 -0.02169800 -0.01152600 0.00756100 -0.02169800 -0.01152600 0.00000000 -In 9.62707693 12.75021998 19.01855594 T 1 -0.01652000 0.02568300 0.01092000 -0.01652000 0.02568300 0.01092000 0.00000000 -Cu 7.41814192 1.56662883 16.52755900 T 1 -0.00788000 -0.01232500 0.00227400 -0.00788000 -0.01232500 0.00227400 0.00000000 -Cu 8.10149479 8.69094086 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.08287300 0.03696100 0.07106400 0.00000000 -Cu 11.74589729 1.75672793 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.18903000 0.15544700 0.20261600 0.00000000 -Cu 11.23233607 9.07025579 18.73279226 T 1 0.00135500 -0.00248400 -0.00290800 0.00135500 -0.00248400 -0.00290800 0.00000000 -Se 8.14406319 4.45184165 17.38054243 T 1 -0.00878100 0.02251000 0.03291500 -0.00878100 0.02251000 0.03291500 0.00000000 -Se 8.10149479 11.29540062 17.29687881 F 0 0.00000000 0.00000000 0.00000000 0.00114900 0.20619100 0.13268000 0.00000000 -Se 11.80082163 4.53864028 19.51984350 T 1 -0.01473900 0.01588600 -0.00758400 -0.01473900 0.01588600 -0.00758400 0.00000000 -Se 4.49248292 11.33125196 19.47770003 T 1 0.01314100 -0.01846600 0.00380200 0.01314100 -0.01846600 0.00380200 0.00000000 -Se 12.62586865 1.28885961 17.47637087 T 1 0.00379300 -0.02497700 -0.00894200 0.00379300 -0.02497700 -0.00894200 0.00000000 -Se 5.67189217 8.23499489 17.29687881 F 0 0.00000000 0.00000000 0.00000000 -0.07712800 -0.12059600 -0.14652100 0.00000000 -Se 9.31629562 1.30078208 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.10994100 -0.34802600 -0.18623000 0.00000000 -Se 9.10306333 8.34248674 19.51063172 T 1 -0.00490500 -0.00557300 0.02222000 -0.00490500 -0.00557300 0.02222000 0.00000000 -In 12.96069908 5.63343096 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.72800300 0.03513900 0.34535800 0.00000000 -In 5.67189217 12.56764412 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.75444500 0.00674300 0.23462400 0.00000000 -In 9.31629562 5.63343096 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.31859400 -0.54654800 -0.44585900 0.00000000 -In 9.31629562 12.56764412 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.29812200 -0.58178000 -0.64753600 0.00000000 -Cu 8.10149479 1.75672793 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.06280000 0.30108900 0.05729000 0.00000000 -Cu 8.10149479 8.69094086 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.66466900 0.51082700 0.91561800 0.00000000 -Cu 11.74589729 1.75672793 10.98458672 F 0 0.00000000 0.00000000 0.00000000 -0.70061300 -0.58154600 0.91774000 0.00000000 -Cu 11.74589729 8.69094086 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.16597900 0.01063700 -0.01215000 0.00000000 -Se 8.10149479 4.36118746 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.17025800 0.34061900 -0.01044200 0.00000000 -Se 8.10149479 11.29540062 13.08868408 F 0 0.00000000 0.00000000 0.00000000 -0.10347000 0.06720400 -0.14669800 0.00000000 -Se 11.74589729 4.36118746 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.09969400 0.18069600 0.01947500 0.00000000 -Se 4.45709133 11.29540062 15.19278049 F 0 0.00000000 0.00000000 0.00000000 -0.13927200 0.12049500 -0.04476300 0.00000000 -Se 12.96069908 1.30078208 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.04501500 0.34533600 -0.38328700 0.00000000 -Se 5.67189217 8.23499489 13.08868408 F 0 0.00000000 0.00000000 0.00000000 0.22852900 -0.16941700 -0.31014900 0.00000000 -Se 9.31629562 1.30078208 10.98458672 F 0 0.00000000 0.00000000 0.00000000 0.31337900 0.07947800 -0.30194200 0.00000000 -Se 9.31629562 8.23499489 15.19278049 F 0 0.00000000 0.00000000 0.00000000 0.10501500 -0.03429600 -0.30039300 0.00000000 -C 0.94894315 4.51830927 24.61564409 T 2 -0.00397500 -0.00574800 -0.00516700 -0.00397500 -0.00574800 -0.00516700 0.00000000 -C 0.65373935 3.25865008 24.34774645 T 2 0.00702900 0.00922500 -0.00133000 0.00702900 0.00922500 -0.00133000 0.00000000 -H 1.88883465 4.75880972 25.11545142 T 2 -0.03348900 -0.01427900 -0.02680600 -0.03348900 -0.01427900 -0.02680600 0.00000000 -H 0.24256958 5.30645346 24.34954622 T 2 0.02118900 -0.02708000 0.00453600 0.02118900 -0.02708000 0.00453600 0.00000000 -O 0.39148484 2.13216855 24.10649688 T 2 0.00410400 0.03239700 0.00477400 0.00410400 0.03239700 0.00477400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_258_8832_5_200-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_258_8832_5_200-0.xyz deleted file mode 100644 index 828b6ace0..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_258_8832_5_200-0.xyz +++ /dev/null @@ -1,870 +0,0 @@ -85 -Lattice="8.3699951171875 0.0 5.125143842138371e-16 -1.5614611925500455e-15 25.500595092773438 4.18499755859375 0.0 0.0 29.294981002807617" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-462.10630312 energy=-462.10630312 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-462.05892129 pbc="T T T" -K 0.00000000 0.00000000 14.54286575 F 0 0.00000000 0.00000000 0.00000000 -0.00661700 -0.04990900 -0.04629400 0.00000000 -K -0.00000000 12.75029755 14.54286575 F 0 0.00000000 0.00000000 0.00000000 -0.00073200 0.04952900 -0.15849100 0.00000000 -K 2.09249878 19.12544632 16.63536453 F 0 0.00000000 0.00000000 0.00000000 0.00023200 0.00737000 -0.12855500 0.00000000 -K 2.09249878 6.37514877 12.45036697 F 0 0.00000000 0.00000000 0.00000000 0.00045400 -0.00806900 -0.14655000 0.00000000 -As -0.00000000 21.03938103 14.54286575 F 0 0.00000000 0.00000000 0.00000000 0.00070800 0.99956800 0.26813500 0.00000000 -As -0.00000000 8.28908443 14.54286575 F 0 0.00000000 0.00000000 0.00000000 -0.00011000 0.16830100 -0.34366600 0.00000000 -As 2.09249878 23.58666039 16.63536453 F 0 0.00000000 0.00000000 0.00000000 -0.00059000 -0.23261900 -0.52953600 0.00000000 -As 2.09249878 10.83636284 12.45036697 F 0 0.00000000 0.00000000 0.00000000 0.00024600 -0.95604400 0.16011300 0.00000000 -As 2.09249878 14.66423321 16.63536453 F 0 0.00000000 0.00000000 0.00000000 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14.84224620 20.89012266 T 1 -0.01877100 0.00346400 -0.00665900 -0.01877100 0.00346400 -0.00665900 0.00000000 -As 6.27749634 1.91393507 16.63536453 F 0 0.00000000 0.00000000 0.00000000 -0.00518100 -0.16088400 -0.27277900 0.00000000 -As 4.18499756 17.21151161 18.72786331 F 0 0.00000000 0.00000000 0.00000000 -0.00137200 0.12884100 -0.15286400 0.00000000 -As 4.18516034 4.25800583 18.81162681 T 1 -0.01980400 -0.00613200 0.00979500 -0.01980400 -0.00613200 0.00979500 0.00000000 -Ru 6.27749634 22.31302071 18.72786331 F 0 0.00000000 0.00000000 0.00000000 -0.00457500 0.10820100 0.21938600 0.00000000 -Ru 6.27954314 9.59275181 18.65636332 T 1 -0.01706800 0.01428900 0.00667700 -0.01706800 0.01428900 0.00667700 0.00000000 -Ru 4.18287800 22.26411580 20.76645641 T 1 0.00961600 0.01237800 -0.00126400 0.00961600 0.01237800 -0.00126400 0.00000000 -Ru 4.18499756 9.56272316 16.63536453 F 0 0.00000000 0.00000000 0.00000000 0.00298900 -0.08001800 0.04705700 0.00000000 -Ru 4.18314921 15.97993584 20.75440564 T 1 0.01448700 -0.01401900 0.01186000 0.01448700 -0.01401900 0.01186000 0.00000000 -Ru 4.18499756 3.18757439 16.63536453 F 0 0.00000000 0.00000000 0.00000000 0.00461600 0.09847400 0.17564700 0.00000000 -Ru 6.27749634 15.93787193 18.72786331 F 0 0.00000000 0.00000000 0.00000000 -0.00635700 -0.13360500 0.09774400 0.00000000 -Ru 6.27672670 3.12764884 18.67000440 T 1 -0.01105800 -0.01899400 -0.01085300 -0.01105800 -0.01899400 -0.01085300 0.00000000 -C 6.23422962 2.65293619 24.09629373 T 2 -0.00199900 -0.01278000 -0.00791400 -0.00199900 -0.01278000 -0.00791400 0.00000000 -C 6.23780155 1.44497174 23.56990500 T 2 0.00760500 0.03910700 -0.01395300 0.00760500 0.03910700 -0.01395300 0.00000000 -H 7.17948115 3.16223712 24.28865849 T 2 -0.00818300 -0.00979800 0.00068800 -0.00818300 -0.00979800 0.00068800 0.00000000 -H 5.28598037 3.15531302 24.29168600 T 2 0.00746300 -0.00744900 0.00188300 0.00746300 -0.00744900 0.00188300 0.00000000 -O 6.24231434 0.35917483 23.09617406 T 2 -0.00153000 -0.00032800 -0.03397900 -0.00153000 -0.00032800 -0.03397900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_263_4981_0_211-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_263_4981_0_211-1.xyz deleted file mode 100644 index b0efb2b1d..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_263_4981_0_211-1.xyz +++ /dev/null @@ -1,1000 +0,0 @@ -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-299.54271007 energy=-299.54271007 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-299.54831319 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.21532500 0.24027300 0.24347000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.13955600 -0.02161100 -0.08312200 0.00000000 -Na 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0.00000000 0.00000000 0.02111100 0.07974700 -0.07063700 0.00000000 -Na 8.23635464 11.00313577 30.73772758 T 1 0.00118000 0.00354100 0.00426500 0.00118000 0.00354100 0.00426500 0.00000000 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.09092500 -0.09066300 0.08645000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.11915700 0.09547000 0.00027000 0.00000000 -Na 1.01931051 8.48407717 27.27760515 T 1 0.00104000 -0.00048500 0.00446400 0.00104000 -0.00048500 0.00446400 0.00000000 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 -0.19506900 0.05345900 0.13860800 0.00000000 -Na 3.52968622 13.71604159 32.54901470 T 1 -0.00542300 0.00522500 -0.00008400 -0.00542300 0.00522500 -0.00008400 0.00000000 -Na 10.30238649 0.75353662 29.36944269 T 1 0.00174600 -0.00882400 -0.00206500 0.00174600 -0.00882400 -0.00206500 0.00000000 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.03065200 -0.02615600 0.16195400 0.00000000 -Na 8.18106449 2.72636632 27.33366106 T 1 0.01139300 0.00285000 0.00388200 0.01139300 0.00285000 0.00388200 0.00000000 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.27253800 0.35045800 -0.06763500 0.00000000 -Na 8.62140579 5.19309619 31.09727210 T 1 0.00073300 -0.00118500 -0.00375300 0.00073300 -0.00118500 -0.00375300 0.00000000 -Na 2.27981614 4.20500120 24.51251923 T 1 -0.00768300 0.00169000 -0.00198200 -0.00768300 0.00169000 -0.00198200 0.00000000 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.06265800 0.06293000 0.09082300 0.00000000 -Na 4.62873030 3.97924865 27.64529757 T 1 -0.00109200 0.01681800 0.00190400 -0.00109200 0.01681800 0.00190400 0.00000000 -Na 13.14224110 2.79139225 30.69610568 T 1 0.00996700 -0.00300000 0.00309200 0.00996700 -0.00300000 0.00309200 0.00000000 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.03967600 0.01371200 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-Al 10.98594798 7.26691849 32.19591544 T 1 -0.02873400 0.00752300 -0.01399600 -0.02873400 0.00752300 -0.01399600 0.00000000 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.16755200 -0.00044600 -0.19329000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 -0.00418700 -0.10311800 -0.00804300 0.00000000 -Al 3.69576643 6.70926520 29.09403227 T 1 0.00796300 -0.01660700 0.01065400 0.00796300 -0.01660700 0.01065400 0.00000000 -As 12.19856727 8.36071165 33.86764644 T 1 0.02066800 0.00067000 0.01434400 0.02066800 0.00067000 0.01434400 0.00000000 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.06455300 0.26437800 0.13162800 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 -0.03263700 0.28677600 -0.08332100 0.00000000 -As 5.66180110 12.34135166 30.77130842 T 1 -0.00986800 -0.00554300 0.00374300 -0.00986800 -0.00554300 0.00374300 0.00000000 -As 7.72211352 13.59169021 34.62502930 T 1 0.00162300 -0.00217900 0.01304300 0.00162300 -0.00217900 0.01304300 0.00000000 -As 1.34562381 12.30333224 27.60839759 T 1 -0.00613500 0.01315000 0.00051000 -0.00613500 0.01315000 0.00051000 0.00000000 -As 9.21764871 8.27936448 30.80342525 T 1 0.02100300 -0.02346600 0.01686500 0.02100300 -0.02346600 0.01686500 0.00000000 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.21301600 -0.12873500 -0.18823700 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.03769500 -0.13471800 -0.12965400 0.00000000 -As 1.43350498 1.32612807 24.56740898 T 1 -0.00850600 0.00796800 -0.01239100 -0.00850600 0.00796800 -0.01239100 0.00000000 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.08277000 0.15835600 -0.37318300 0.00000000 -As 2.14820242 5.52494409 27.65402331 T 1 0.00882200 -0.00071200 0.00491800 0.00882200 -0.00071200 0.00491800 0.00000000 -As 11.62776813 5.23523019 30.88202075 T 1 0.01570000 -0.00423300 0.00410000 0.01570000 -0.00423300 0.00410000 0.00000000 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.12036800 -0.05264400 0.14924500 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.12332200 -0.16340700 0.32941400 0.00000000 -As 5.71162954 1.25432491 27.79400205 T 1 -0.00025800 0.01175300 0.01853200 -0.00025800 0.01175300 0.01853200 0.00000000 -C 5.21148372 5.60885954 29.86218896 T 2 -0.01886100 -0.00662800 -0.02045100 -0.01886100 -0.00662800 -0.02045100 0.00000000 -O 6.10412104 5.38463316 30.65745368 T 2 -0.00101500 0.01106500 0.02126600 -0.00101500 0.01106500 0.02126600 0.00000000 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.22901228 energy=-299.22901228 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.10379657 9.55190209 30.75458882 T 1 0.01032900 0.01107100 -0.00100300 0.01032900 0.01107100 -0.00100300 -Na 4.42261168 9.66713353 30.37913695 T 1 0.00355700 -0.00455200 -0.00482000 0.00355700 -0.00455200 -0.00482000 -Na 12.74195420 11.15500383 33.80036358 T 1 0.00215500 0.00354700 -0.00337800 0.00215500 0.00354700 -0.00337800 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.22947409 10.96470551 30.75503430 T 1 -0.01069800 0.00864200 -0.00002300 -0.01069800 0.00864200 -0.00002300 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.05623956 8.56915821 27.30545517 T 1 0.01002600 0.00621200 0.00104400 0.01002600 0.00621200 0.00104400 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.52450482 13.71849142 32.54941871 T 1 -0.00194100 -0.00030300 -0.00262000 -0.00194100 -0.00030300 -0.00262000 -Na 10.30879904 0.70656481 29.35958394 T 1 -0.00390800 -0.00732700 -0.00323000 -0.00390800 -0.00732700 -0.00323000 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.20271987 2.71369982 27.33161968 T 1 -0.00568200 0.00000400 0.00073700 -0.00568200 0.00000400 0.00073700 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.81210231 5.08744574 31.06980373 T 1 -0.01722700 0.00214900 0.00593400 -0.01722700 0.00214900 0.00593400 -Na 2.24713797 4.24004305 24.46468892 T 1 -0.00104500 -0.00130900 0.00584300 -0.00104500 -0.00130900 0.00584300 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.52629911 3.89229561 27.63364240 T 1 -0.01986300 0.01323400 0.02381500 -0.01986300 0.01323400 0.02381500 -Na 13.13111734 2.77476130 30.70742381 T 1 0.00542900 -0.00205300 -0.00144900 0.00542900 -0.00205300 -0.00144900 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.04103261 7.10080881 29.29672784 T 1 -0.00223000 0.02243800 -0.01618400 -0.00223000 0.02243800 -0.01618400 -Na 13.44627857 5.80023430 33.43977213 T 1 0.00501700 -0.01838800 -0.00030000 0.00501700 -0.01838800 -0.00030000 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35560042 0.21136971 22.75838464 T 1 0.00716600 0.00009000 0.00860100 0.00716600 0.00009000 0.00860100 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.96100412 0.04192243 25.99185318 T 1 0.02047000 0.00437700 0.02797600 0.02047000 0.00437700 0.02797600 -Al 10.99459015 7.28593941 32.20101733 T 1 0.00772300 -0.00720300 0.00715000 0.00772300 -0.00720300 0.00715000 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.65361247 6.77832355 29.14965592 T 1 0.01861400 0.01028400 -0.02444700 0.01861400 0.01028400 -0.02444700 -As 12.22385986 8.38977357 33.85399272 T 1 0.00540200 -0.00011300 0.02537200 0.00540200 -0.00011300 0.02537200 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.66311434 12.34198595 30.77430958 T 1 -0.00015900 -0.01646400 -0.00937200 -0.00015900 -0.01646400 -0.00937200 -As 7.70337607 13.59533090 34.62933837 T 1 0.01554700 -0.01120500 -0.00054200 0.01554700 -0.01120500 -0.00054200 -As 1.34506179 12.30075122 27.60738685 T 1 0.00208300 0.00343500 0.00212400 0.00208300 0.00343500 0.00212400 -As 9.19358623 8.22469702 30.81508889 T 1 -0.01181400 -0.00441300 -0.02536700 -0.01181400 -0.00441300 -0.02536700 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44040745 1.34195689 24.55401342 T 1 0.00110800 -0.00875800 -0.00410600 0.00110800 -0.00875800 -0.00410600 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.17598173 5.53789676 27.68621839 T 1 -0.00065100 -0.00694700 0.00720400 -0.00065100 -0.00694700 0.00720400 -As 11.74653616 5.29091497 30.85268023 T 1 -0.00531400 -0.01220500 -0.00004500 -0.00531400 -0.01220500 -0.00004500 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.70712433 1.26686908 27.77784984 T 1 -0.01050400 0.00008200 0.00504300 -0.01050400 0.00008200 0.00504300 -C 5.11094895 5.05119961 30.53832654 T 2 -0.03346000 0.00272500 -0.12085700 -0.03346000 0.00272500 -0.12085700 -O 6.25828883 5.22762458 30.82033170 T 2 -0.00236800 0.01575800 0.00638100 -0.00236800 0.01575800 0.00638100 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.19390227 energy=-299.19390227 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.10293749 9.55834628 30.75957561 T 1 0.00003700 -0.00387900 0.00058300 0.00003700 -0.00387900 0.00058300 -Na 4.41907210 9.66850450 30.40171363 T 1 0.00596400 0.00216400 -0.00279800 0.00596400 0.00216400 -0.00279800 -Na 12.73919353 11.17253265 33.80271904 T 1 -0.00731400 -0.01097100 -0.00117800 -0.00731400 -0.01097100 -0.00117800 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.21640736 10.94819015 30.76016562 T 1 -0.00472100 0.00900300 -0.00198000 -0.00472100 0.00900300 -0.00198000 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.04314831 8.59673837 27.29499423 T 1 -0.00041900 -0.00114800 -0.00131100 -0.00041900 -0.00114800 -0.00131100 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.52556704 13.74051970 32.55792879 T 1 -0.00480800 -0.00233600 -0.00549000 -0.00480800 -0.00233600 -0.00549000 -Na 10.30787983 0.69262002 29.35699578 T 1 -0.00448800 -0.00234900 0.00042500 -0.00448800 -0.00234900 0.00042500 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.22482332 2.71831588 27.32633898 T 1 -0.00788900 -0.00775300 0.00137300 -0.00788900 -0.00775300 0.00137300 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.86906839 5.03152783 31.04474577 T 1 -0.00713000 0.00320500 0.00267800 -0.00713000 0.00320500 0.00267800 -Na 2.22271134 4.25552341 24.44650149 T 1 0.00242300 -0.00456200 0.00494400 0.00242300 -0.00456200 0.00494400 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.59282767 4.00211196 27.46035827 T 1 -0.00398600 0.00687500 0.01476200 -0.00398600 0.00687500 0.01476200 -Na 13.12780099 2.76388300 30.71154183 T 1 -0.00157500 0.00291900 -0.00133800 -0.00157500 0.00291900 -0.00133800 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.99922368 7.04154905 29.30748520 T 1 0.00321700 0.01282100 -0.00801100 0.00321700 0.01282100 -0.00801100 -Na 13.42404544 5.81153644 33.42577040 T 1 0.03275400 -0.01535100 0.01315500 0.03275400 -0.01535100 0.01315500 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35853964 0.20974539 22.75755459 T 1 0.00387400 0.00435300 0.00795300 0.00387400 0.00435300 0.00795300 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95554379 0.05387218 26.00040383 T 1 0.00915000 0.01237600 0.01995000 0.00915000 0.01237600 0.01995000 -Al 10.97978809 7.29179888 32.19546437 T 1 0.00068200 0.00368000 0.00241000 0.00068200 0.00368000 0.00241000 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.57044953 6.85048565 29.11802163 T 1 0.01971200 -0.00371600 0.00865300 0.01971200 -0.00371600 0.00865300 -As 12.21347581 8.40449739 33.84064691 T 1 -0.01667000 0.01156200 0.00695200 -0.01667000 0.01156200 0.00695200 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.66705979 12.34657403 30.78158343 T 1 -0.01436300 -0.02423900 -0.00427100 -0.01436300 -0.02423900 -0.00427100 -As 7.67631000 13.63551721 34.64405834 T 1 0.00911400 -0.00800100 -0.01729300 0.00911400 -0.00800100 -0.01729300 -As 1.34831943 12.29970556 27.60479153 T 1 -0.00094800 0.00302700 -0.00036800 -0.00094800 0.00302700 -0.00036800 -As 9.16687534 8.19977053 30.80139612 T 1 0.00006900 0.01340700 -0.00190200 0.00006900 0.01340700 -0.00190200 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44291742 1.34377497 24.55114159 T 1 -0.00157900 -0.00602200 -0.01062200 -0.00157900 -0.00602200 -0.01062200 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.16138554 5.52764785 27.67580662 T 1 -0.01980700 -0.00354100 0.00366300 -0.01980700 -0.00354100 0.00366300 -As 11.76267977 5.29440760 30.85064081 T 1 0.00152500 0.00294400 -0.01068700 0.00152500 0.00294400 -0.01068700 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69575758 1.32369650 27.76330293 T 1 0.01304800 -0.00686900 0.00368100 0.01304800 -0.00686900 0.00368100 -C 5.15449088 5.08179324 31.12759241 T 2 -0.03490800 -0.00252500 -0.02653500 -0.03490800 -0.00252500 -0.02653500 -O 6.32500115 5.12130597 30.97747635 T 2 0.00496800 -0.00057700 0.00647800 0.00496800 -0.00057700 0.00647800 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.17921187 energy=-299.17921187 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.12662882 9.55386667 30.76129789 T 1 -0.00300200 -0.00759200 -0.00035400 -0.00300200 -0.00759200 -0.00035400 -Na 4.40784021 9.66764079 30.42171542 T 1 0.00885400 -0.00222800 -0.00795000 0.00885400 -0.00222800 -0.00795000 -Na 12.72354989 11.20035919 33.81202180 T 1 -0.00038200 -0.00120600 -0.00320800 -0.00038200 -0.00120600 -0.00320800 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.19949350 10.92302894 30.79224922 T 1 0.00250900 -0.00016300 -0.00521700 0.00250900 -0.00016300 -0.00521700 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.04048712 8.63393845 27.28015196 T 1 0.00031300 0.00143400 0.00833200 0.00031300 0.00143400 0.00833200 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.52975236 13.75283174 32.56012780 T 1 -0.00505400 0.00140700 0.00061000 -0.00505400 0.00140700 0.00061000 -Na 10.31044127 0.67999964 29.35848105 T 1 -0.00172700 0.00135100 -0.00126300 -0.00172700 0.00135100 -0.00126300 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23402355 2.71510953 27.32281297 T 1 0.00475000 0.00667000 0.00001000 0.00475000 0.00667000 0.00001000 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.91363208 4.98944174 31.04212022 T 1 0.00407200 -0.00228000 0.00031100 0.00407200 -0.00228000 0.00031100 -Na 2.22124410 4.25756844 24.46644104 T 1 0.00032700 -0.00606900 -0.00006300 0.00032700 -0.00606900 -0.00006300 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.60565434 4.03473080 27.49338013 T 1 -0.00035400 -0.00140700 -0.00294600 -0.00035400 -0.00140700 -0.00294600 -Na 13.12512396 2.76302161 30.71248833 T 1 0.00344200 -0.00013200 -0.00097500 0.00344200 -0.00013200 -0.00097500 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94912807 6.99857970 29.32104237 T 1 0.01171600 0.01503100 -0.01608500 0.01171600 0.01503100 -0.01608500 -Na 13.43501897 5.84742568 33.41171038 T 1 0.01218800 -0.00826400 0.00612700 0.01218800 -0.00826400 0.00612700 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.36042091 0.21047071 22.75740789 T 1 -0.00495900 0.00142900 0.00918200 -0.00495900 0.00142900 0.00918200 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95465502 0.06357490 26.00425011 T 1 0.01207400 0.00020700 0.00441300 0.01207400 0.00020700 0.00441300 -Al 10.96107803 7.29465379 32.18018167 T 1 0.00806100 -0.00295100 0.00685100 0.00806100 -0.00295100 0.00685100 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.52746742 6.88660283 29.11527854 T 1 0.02361700 0.00176900 0.01077700 0.02361700 0.00176900 0.01077700 -As 12.20524624 8.44134903 33.78883192 T 1 -0.00007800 -0.00485100 0.01121200 -0.00007800 -0.00485100 0.01121200 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.66692789 12.35112093 30.78898976 T 1 -0.01020500 -0.02815400 -0.01079700 -0.01020500 -0.02815400 -0.01079700 -As 7.67681417 13.63960295 34.64391036 T 1 -0.00348900 0.00024400 0.00038700 -0.00348900 0.00024400 0.00038700 -As 1.34768514 12.29939469 27.60359059 T 1 0.00166300 -0.00214500 0.00907600 0.00166300 -0.00214500 0.00907600 -As 9.11914883 8.15077020 30.79618418 T 1 -0.00350000 0.02095700 0.00251800 -0.00350000 0.02095700 0.00251800 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44136779 1.34365304 24.55143246 T 1 0.00141700 -0.00331400 -0.00724100 0.00141700 -0.00331400 -0.00724100 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.15159624 5.53251662 27.66829519 T 1 -0.02289600 -0.02435300 0.00385000 -0.02289600 -0.02435300 0.00385000 -As 11.79495454 5.30872672 30.84339123 T 1 -0.00353100 0.00095100 0.00184900 -0.00353100 0.00095100 0.00184900 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.70241666 1.34662454 27.76519080 T 1 -0.00486900 -0.01184600 0.01314800 -0.00486900 -0.01184600 0.01314800 -C 5.21488034 4.97969211 31.53074927 T 2 -0.00263900 -0.00365700 -0.02326900 -0.00263900 -0.00365700 -0.02326900 -O 6.36108482 4.90891043 31.30384859 T 2 -0.00178600 0.01838400 -0.01384000 -0.00178600 0.01838400 -0.01384000 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.15844468 energy=-299.15844468 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.14894278 9.54033672 30.76527668 T 1 -0.00136000 0.00208500 0.00219000 -0.00136000 0.00208500 0.00219000 -Na 4.38921650 9.67538085 30.42946945 T 1 0.00919400 -0.00084000 -0.00789300 0.00919400 -0.00084000 -0.00789300 -Na 12.71568486 11.20625994 33.81321367 T 1 -0.00291700 0.00171700 -0.00359300 -0.00291700 0.00171700 -0.00359300 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.19865127 10.90797246 30.80527017 T 1 -0.00531300 0.00798500 -0.00486200 -0.00531300 0.00798500 -0.00486200 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.03270195 8.66223181 27.27841028 T 1 0.00744900 -0.00764600 0.00428600 0.00744900 -0.00764600 0.00428600 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53151439 13.75486068 32.56404700 T 1 -0.00511600 0.00204300 -0.00195600 -0.00511600 0.00204300 -0.00195600 -Na 10.30733454 0.67224838 29.35496145 T 1 0.00362800 0.00507000 0.00246800 0.00362800 0.00507000 0.00246800 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23523748 2.71610873 27.32254451 T 1 0.00366200 0.00080800 -0.00109600 0.00366200 0.00080800 -0.00109600 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.92923008 4.96264366 31.02844063 T 1 -0.00863200 0.00278900 0.00758100 -0.00863200 0.00278900 0.00758100 -Na 2.21885114 4.25567120 24.46475759 T 1 0.00564600 -0.00399100 0.00115700 0.00564600 -0.00399100 0.00115700 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.61541289 4.05423928 27.49422727 T 1 0.00261000 -0.00295600 -0.00174900 0.00261000 -0.00295600 -0.00174900 -Na 13.12873569 2.76077305 30.71219806 T 1 -0.00065600 -0.00074400 -0.00001500 -0.00065600 -0.00074400 -0.00001500 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.95011522 7.01250279 29.30104321 T 1 0.00600100 0.01307700 -0.01237800 0.00600100 0.01307700 -0.01237800 -Na 13.44537988 5.86244679 33.40379372 T 1 0.00489100 -0.00781400 0.00548000 0.00489100 -0.00781400 0.00548000 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35796625 0.20793566 22.75889054 T 1 0.00473800 0.00591700 0.00547600 0.00473800 0.00591700 0.00547600 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95359330 0.06744924 26.00795506 T 1 0.01279200 -0.00165200 0.00787100 0.01279200 -0.00165200 0.00787100 -Al 10.95633097 7.28868075 32.18403343 T 1 0.01027300 0.00057500 0.00896300 0.01027300 0.00057500 0.00896300 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.48704223 6.92283064 29.11033113 T 1 0.01464100 -0.00178800 -0.00214400 0.01464100 -0.00178800 -0.00214400 -As 12.19785953 8.44720612 33.78690493 T 1 -0.00397700 -0.00519900 -0.00473500 -0.00397700 -0.00519900 -0.00473500 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.67093847 12.34991024 30.79205148 T 1 -0.01477200 -0.01666800 -0.01169900 -0.01477200 -0.01666800 -0.01169900 -As 7.66971004 13.64290074 34.65017804 T 1 -0.01195900 0.00736000 -0.00877600 -0.01195900 0.00736000 -0.00877600 -As 1.34515262 12.29684565 27.60384252 T 1 0.00257400 0.00120500 0.00600800 0.00257400 0.00120500 0.00600800 -As 9.10105705 8.12814437 30.80790403 T 1 -0.00489400 0.00362900 0.00559300 -0.00489400 0.00362900 0.00559300 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44420434 1.34082875 24.55057134 T 1 -0.00494800 -0.00195300 -0.00787600 -0.00494800 -0.00195300 -0.00787600 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.14923967 5.53096290 27.66384617 T 1 -0.01336100 -0.01360800 0.01268900 -0.01336100 -0.01360800 0.01268900 -As 11.80444794 5.31060360 30.84110131 T 1 -0.00599200 0.00429200 -0.00251700 -0.00599200 0.00429200 -0.00251700 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69872001 1.35890468 27.76506974 T 1 0.00811400 -0.02027800 0.01181600 0.00811400 -0.02027800 0.01181600 -C 5.07051526 4.83385286 31.85396554 T 2 0.02833300 -0.00159400 -0.02250600 0.02833300 -0.00159400 -0.02250600 -O 6.20118156 4.69861408 31.62207745 T 2 0.04591100 0.01866600 -0.01771400 0.04591100 0.01866600 -0.01771400 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.13044389 energy=-299.13044389 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.16265395 9.53440569 30.77215997 T 1 -0.00152900 0.00067300 -0.00096800 -0.00152900 0.00067300 -0.00096800 -Na 4.37786420 9.68098498 30.43048830 T 1 0.00298200 -0.00070500 -0.00642700 0.00298200 -0.00070500 -0.00642700 -Na 12.71331310 11.20631841 33.81258043 T 1 -0.00120700 0.00183400 -0.00081000 -0.00120700 0.00183400 -0.00081000 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.19295102 10.89496016 30.80840682 T 1 -0.00669000 0.00430900 -0.00177200 -0.00669000 0.00430900 -0.00177200 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.03070919 8.66826329 27.27669044 T 1 0.00628300 -0.00561100 0.00265800 0.00628300 -0.00561100 0.00265800 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53224548 13.75802812 32.56467515 T 1 -0.00779100 -0.00189300 -0.00189000 -0.00779100 -0.00189300 -0.00189000 -Na 10.30992023 0.66879056 29.35416169 T 1 0.00315100 0.00332100 0.00189000 0.00315100 0.00332100 0.00189000 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23777927 2.71164856 27.32213287 T 1 0.00025200 0.00025800 -0.00122500 0.00025200 0.00025800 -0.00122500 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.97289743 4.93809983 31.00569551 T 1 -0.00219800 0.00280300 0.00109700 -0.00219800 0.00280300 0.00109700 -Na 2.21962262 4.25412237 24.46394075 T 1 0.00323400 -0.00202600 0.00113300 0.00323400 -0.00202600 0.00113300 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.63245749 4.06412598 27.49334144 T 1 -0.00380600 0.00092200 0.00166300 -0.00380600 0.00092200 0.00166300 -Na 13.13030913 2.75742454 30.71165967 T 1 -0.00079000 -0.00218100 -0.00127200 -0.00079000 -0.00218100 -0.00127200 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94673500 7.01515609 29.29686855 T 1 0.01047800 0.00240600 -0.00355900 0.01047800 0.00240600 -0.00355900 -Na 13.45639035 5.86142943 33.40765279 T 1 -0.00115500 -0.00245800 0.00496600 -0.00115500 -0.00245800 0.00496600 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35854947 0.20846083 22.75838481 T 1 0.00502700 0.00088700 0.00642700 0.00502700 0.00088700 0.00642700 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95393392 0.06535819 26.01122747 T 1 0.01314300 0.00207000 -0.01747800 0.01314300 0.00207000 -0.01747800 -Al 10.96376187 7.27936948 32.18728791 T 1 0.00610400 0.00364900 0.00090500 0.00610400 0.00364900 0.00090500 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.45835944 6.94916443 29.10362491 T 1 0.01968300 0.00487800 0.01315700 0.01968300 0.00487800 0.01315700 -As 12.19930920 8.44481405 33.78686838 T 1 0.00333400 0.00709800 0.00690700 0.00333400 0.00709800 0.00690700 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.66925982 12.34907818 30.79222993 T 1 0.00429100 -0.01145500 -0.00620100 0.00429100 -0.01145500 -0.00620100 -As 7.67217802 13.64218718 34.65158501 T 1 -0.01532100 0.00928100 0.00038400 -0.01532100 0.00928100 0.00038400 -As 1.34533072 12.29641167 27.60398735 T 1 -0.00311800 0.00177600 0.00364900 -0.00311800 0.00177600 0.00364900 -As 9.09249620 8.10201313 30.82457848 T 1 -0.00142000 0.01087100 0.00215300 -0.00142000 0.01087100 0.00215300 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44658897 1.34075860 24.54950649 T 1 -0.00976100 -0.00710000 -0.00791900 -0.00976100 -0.00710000 -0.00791900 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.15167432 5.52526231 27.66646098 T 1 -0.00050200 -0.01442700 -0.00899800 -0.00050200 -0.01442700 -0.00899800 -As 11.83497828 5.32031065 30.83176487 T 1 -0.01287500 -0.01051700 -0.00248200 -0.01287500 -0.01051700 -0.00248200 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69677900 1.35673681 27.76589132 T 1 0.01641400 -0.00387600 0.01868400 0.01641400 -0.00387600 0.01868400 -C 4.85328637 4.71087884 32.10566687 T 2 0.03784600 0.00332300 -0.02004400 0.03784600 0.00332300 -0.02004400 -O 5.97464067 4.55963563 31.86392533 T 2 0.03258600 0.01593000 -0.02182700 0.03258600 0.01593000 -0.02182700 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.11131331 energy=-299.11131331 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.16739057 9.53265786 30.77200587 T 1 -0.00194300 0.00006300 0.00104200 -0.00194300 0.00006300 0.00104200 -Na 4.37360467 9.68361654 30.42785871 T 1 0.00057900 0.00050000 -0.00436000 0.00057900 0.00050000 -0.00436000 -Na 12.71539484 11.20508633 33.81220191 T 1 -0.00239200 0.00050000 -0.00134100 -0.00239200 0.00050000 -0.00134100 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.18766201 10.88965109 30.81122528 T 1 -0.00191700 -0.00001000 -0.00088200 -0.00191700 -0.00001000 -0.00088200 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.03203778 8.66477203 27.27736649 T 1 0.00181000 -0.00281800 0.00073200 0.00181000 -0.00281800 0.00073200 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53123111 13.75875365 32.56526499 T 1 -0.00110300 0.00020000 0.00006100 -0.00110300 0.00020000 0.00006100 -Na 10.31068917 0.66391766 29.35318182 T 1 0.00053700 0.00082100 -0.00004100 0.00053700 0.00082100 -0.00004100 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23807348 2.70996083 27.32124365 T 1 0.00017800 -0.00333700 0.00106300 0.00017800 -0.00333700 0.00106300 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.00342822 4.91858086 30.97875807 T 1 -0.00642700 0.00441100 -0.00004400 -0.00642700 0.00441100 -0.00004400 -Na 2.21971110 4.25230786 24.46510879 T 1 0.00245700 0.00016300 0.00121400 0.00245700 0.00016300 0.00121400 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.64001350 4.06816133 27.49684644 T 1 -0.00072700 -0.00329400 0.00252400 -0.00072700 -0.00329400 0.00252400 -Na 13.12838413 2.75334048 30.70786997 T 1 0.00095400 -0.00122000 -0.00063600 0.00095400 -0.00122000 -0.00063600 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94512197 7.01006364 29.30017616 T 1 0.00584100 0.00417500 -0.00414700 0.00584100 0.00417500 -0.00414700 -Na 13.45759373 5.85796771 33.41827127 T 1 0.00003400 -0.00102400 0.00215400 0.00003400 -0.00102400 0.00215400 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35875025 0.20771958 22.75714304 T 1 0.00801100 0.00237000 0.01268700 0.00801100 0.00237000 0.01268700 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95685108 0.06639437 26.00937502 T 1 0.00031200 -0.00695300 0.00438800 0.00031200 -0.00695300 0.00438800 -Al 10.96741885 7.27708196 32.18895903 T 1 0.00273800 0.00004800 -0.00030900 0.00273800 0.00004800 -0.00030900 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.45096066 6.95878947 29.10407648 T 1 0.01607900 0.00559700 0.00494000 0.01607900 0.00559700 0.00494000 -As 12.19955157 8.44287908 33.79145438 T 1 0.00119900 -0.00529000 0.00080300 0.00119900 -0.00529000 0.00080300 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.67044724 12.34817802 30.79074582 T 1 0.00057500 0.00216000 0.00049100 0.00057500 0.00216000 0.00049100 -As 7.67284277 13.63661019 34.65111793 T 1 -0.00630000 0.01217400 -0.00033800 -0.00630000 0.01217400 -0.00033800 -As 1.34649738 12.29558218 27.60404127 T 1 -0.00382200 0.00565800 0.00166200 -0.00382200 0.00565800 0.00166200 -As 9.09002073 8.09397793 30.82923315 T 1 0.00737300 0.00691200 0.00795200 0.00737300 0.00691200 0.00795200 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44601180 1.34056113 24.54902610 T 1 -0.00854000 -0.01012000 -0.01204900 -0.00854000 -0.01012000 -0.01204900 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.15604721 5.52301307 27.66768114 T 1 -0.01604000 -0.01385700 -0.01207100 -0.01604000 -0.01385700 -0.01207100 -As 11.84640203 5.32177555 30.82984350 T 1 -0.01130100 0.00498700 -0.00080400 -0.01130100 0.00498700 -0.00080400 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69980546 1.35517094 27.76835396 T 1 0.00621100 -0.00737400 0.00230100 0.00621100 -0.00737400 0.00230100 -C 4.63782242 4.59925599 32.34720721 T 2 0.02204100 0.00428100 -0.01076800 0.02204100 0.00428100 -0.01076800 -O 5.75328931 4.45285441 32.09116296 T 2 0.03592000 -0.00160900 -0.00942200 0.03592000 -0.00160900 -0.00942200 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.09785511 energy=-299.09785511 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.17088583 9.53013843 30.77212630 T 1 -0.00097700 0.00237900 0.00151300 -0.00097700 0.00237900 0.00151300 -Na 4.37708901 9.68086570 30.42589492 T 1 0.00089000 0.00262000 -0.00077900 0.00089000 0.00262000 -0.00077900 -Na 12.71561486 11.20409323 33.81229352 T 1 -0.00307300 0.00419000 -0.00166600 -0.00307300 0.00419000 -0.00166600 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.18862789 10.88901410 30.81079602 T 1 -0.00312000 -0.00199300 -0.00027800 -0.00312000 -0.00199300 -0.00027800 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.03273128 8.66315428 27.27665023 T 1 0.00251000 -0.00283600 0.00247300 0.00251000 -0.00283600 0.00247300 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53220662 13.75768526 32.56493959 T 1 -0.00413100 0.00087500 -0.00049600 -0.00413100 0.00087500 -0.00049600 -Na 10.31193063 0.66218859 29.35338076 T 1 0.00157100 0.00114700 0.00046700 0.00157100 0.00114700 0.00046700 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23851124 2.70756377 27.32112998 T 1 0.00332800 0.00315300 0.00043800 0.00332800 0.00315300 0.00043800 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.01794254 4.90934773 30.96210653 T 1 -0.00310800 0.00359700 -0.00182500 -0.00310800 0.00359700 -0.00182500 -Na 2.22120802 4.25142781 24.46675660 T 1 0.00139800 0.00107000 0.00140600 0.00139800 0.00107000 0.00140600 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.64179499 4.06622429 27.50397108 T 1 -0.00491000 0.00273400 0.00225000 -0.00491000 0.00273400 0.00225000 -Na 13.12842452 2.75411971 30.70584122 T 1 0.00308600 -0.00453500 -0.00044000 0.00308600 -0.00453500 -0.00044000 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94384552 7.00745633 29.30215893 T 1 0.00191100 0.00197200 -0.00296400 0.00191100 0.00197200 -0.00296400 -Na 13.45725047 5.85658002 33.42151769 T 1 0.00066000 0.00080800 0.00208900 0.00066000 0.00080800 0.00208900 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35790387 0.20691788 22.75771351 T 1 0.01050000 0.00358800 0.00830400 0.01050000 0.00358800 0.00830400 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.95746924 0.06611968 26.01115972 T 1 0.00264600 -0.00557200 -0.00937000 0.00264600 -0.00557200 -0.00937000 -Al 10.96869819 7.27424141 32.18963714 T 1 0.00197700 0.00691300 -0.00035100 0.00197700 0.00691300 -0.00035100 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.45558797 6.95660440 29.10369027 T 1 0.00010900 -0.00394600 -0.00292500 0.00010900 -0.00394600 -0.00292500 -As 12.20063175 8.44412955 33.78956425 T 1 -0.00361300 -0.01046800 0.00114100 -0.00361300 -0.01046800 0.00114100 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.67040252 12.34886453 30.79241938 T 1 0.00289700 -0.00561200 -0.00677800 0.00289700 -0.00561200 -0.00677800 -As 7.67288284 13.63929039 34.65253032 T 1 -0.00810400 0.00676700 -0.00046500 -0.00810400 0.00676700 -0.00046500 -As 1.34442599 12.29459265 27.60335119 T 1 -0.00092300 0.00738200 0.00823100 -0.00092300 0.00738200 0.00823100 -As 9.08840781 8.08846201 30.83168072 T 1 0.00587700 0.00634100 0.00167400 0.00587700 0.00634100 0.00167400 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44608767 1.34110348 24.54810253 T 1 -0.00563300 -0.01389500 -0.00898600 -0.00563300 -0.01389500 -0.00898600 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.15564758 5.52168231 27.66606623 T 1 0.00236300 0.00066800 -0.00100200 0.00236300 0.00066800 -0.00100200 -As 11.85317305 5.32372653 30.82760176 T 1 -0.01196800 0.00707100 -0.00582400 -0.01196800 0.00707100 -0.00582400 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69910442 1.35603443 27.76721706 T 1 0.00531800 -0.00872500 0.00926600 0.00531800 -0.00872500 0.00926600 -C 4.40967049 4.48957826 32.59115021 T 2 0.02211500 0.00214800 -0.00457300 0.02211500 0.00214800 -0.00457300 -O 5.52884217 4.35235113 32.35570707 T 2 0.01115400 0.00209100 -0.01019500 0.01115400 0.00209100 -0.01019500 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-299.08761766 energy=-299.08761766 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 7.06314230 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al -0.00000000 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 13.49193001 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.06314230 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 8.32974243 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.42325068 1.42757213 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 9.17146301 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.10832047 5.47459793 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.01796436 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 4.95482206 5.47459793 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.63989162 1.42757213 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 12.17178478 9.53086546 30.77445985 T 1 0.00041600 0.00160100 -0.00062600 0.00041600 0.00160100 -0.00062600 -Na 4.39212340 9.67220998 30.42914158 T 1 -0.00024400 0.00497300 -0.00052200 -0.00024400 0.00497300 -0.00052200 -Na 12.71657550 11.20323392 33.81195615 T 1 -0.00023700 0.00148700 -0.00054600 -0.00023700 0.00148700 -0.00054600 -Na 5.75349331 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.19084212 10.88951814 30.80487057 T 1 -0.00216900 -0.00067000 0.00054000 -0.00216900 -0.00067000 0.00054000 -Na 1.30964935 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.28506470 9.51775360 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 1.03517128 8.65589930 27.27941490 T 1 -0.00106800 0.00019000 0.00108000 -0.00106800 0.00019000 0.00108000 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 3.53140981 13.75312046 32.56436519 T 1 -0.00162200 -0.00006200 -0.00255800 -0.00162200 -0.00006200 -0.00255800 -Na 10.31152962 0.66472484 29.35290155 T 1 -0.00020100 -0.00096600 0.00075500 -0.00020100 -0.00096600 0.00075500 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 8.23622025 2.70852309 27.32123499 T 1 0.00341500 0.00341700 -0.00096300 0.00341500 0.00341700 -0.00096300 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 9.02404911 4.90866296 30.95626648 T 1 -0.00157800 0.00295900 -0.00390700 -0.00157800 0.00295900 -0.00390700 -Na 2.22224536 4.25115233 24.46793807 T 1 -0.00065900 -0.00069600 -0.00022900 -0.00065900 -0.00069600 -0.00022900 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 4.63316227 4.05752848 27.51257269 T 1 -0.00095800 0.00304600 -0.00012100 -0.00095800 0.00304600 -0.00012100 -Na 13.12996254 2.75190106 30.70209807 T 1 0.00154300 -0.00157400 0.00054200 0.00154300 -0.00157400 0.00054200 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Na 6.94449197 7.00537473 29.30180553 T 1 0.00218600 -0.00054600 -0.00040100 0.00218600 -0.00054600 -0.00040100 -Na 13.45365627 5.85170136 33.42910652 T 1 -0.00098600 -0.00030800 -0.00066500 -0.00098600 -0.00030800 -0.00066500 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.35897575 0.20676119 22.75736417 T 1 0.00950300 0.00299700 0.00990800 0.00950300 0.00299700 0.00990800 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.96026139 0.06336149 26.00791613 T 1 -0.01194900 -0.00910300 -0.00227400 -0.01194900 -0.00910300 -0.00227400 -Al 10.97084295 7.27425686 32.18938140 T 1 0.00210400 0.00025800 0.00080400 0.00210400 0.00025800 0.00080400 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.46656822 6.94776584 29.10305574 T 1 -0.00563900 -0.00725600 -0.00880400 -0.00563900 -0.00725600 -0.00880400 -As 12.20131730 8.44110289 33.79298137 T 1 -0.00702700 -0.00471300 -0.00577600 -0.00702700 -0.00471300 -0.00577600 -As 4.95482206 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 12.37676811 30.78256035 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.67060959 12.34588686 30.78957183 T 1 0.00970700 0.00546700 0.00314000 0.00970700 0.00546700 0.00314000 -As 7.67139878 13.63587154 34.65068835 T 1 -0.00547800 0.00501100 0.00037700 -0.00547800 0.00501100 0.00037700 -As 1.34658667 12.29566807 27.60333388 T 1 -0.00460800 0.00505500 0.00436100 -0.00460800 0.00505500 0.00436100 -As 9.08942101 8.08849656 30.83221439 T 1 0.00320000 0.00202200 0.00308700 0.00320000 0.00202200 0.00308700 -As 2.10832047 8.32974243 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 8.48639297 1.42757213 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 1.44705347 1.33885943 24.54918377 T 1 -0.00994400 -0.00627500 -0.00851000 -0.00994400 -0.00627500 -0.00851000 -As 9.17146301 5.47459793 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 2.15452921 5.52211501 27.66573688 T 1 0.00747700 0.00334400 0.00807400 0.00747700 0.00334400 0.00807400 -As 11.85498782 5.32337912 30.82553673 T 1 -0.00620900 0.00235900 0.00255600 -0.00620900 0.00235900 0.00255600 -As 4.95482206 5.47459793 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 12.70303440 1.42757213 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 5.69934755 1.35177575 27.76548740 T 1 0.01154200 -0.01216900 0.00724500 0.01154200 -0.01216900 0.00724500 -C 4.15871869 4.34731949 32.80464031 T 2 0.03138900 0.00100400 0.00405000 0.03138900 0.00100400 0.00405000 -O 5.29707256 4.27719547 32.65093085 T 2 -0.00368100 -0.00323000 -0.01397000 -0.00368100 -0.00323000 -0.01397000 -98 -Lattice="14.1262845993042 0.0 6.287501811981201 -8.452720186965179e-16 13.804340362548828 6.287501811981201 0.0 0.0 37.72500991821289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-299.0748033 energy=-299.0748033 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-299.08266116 pbc="T T T" -Na 11.90436268 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.21607500 0.24390600 0.23586800 0.00000000 -Na 4.84122038 9.51775360 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.13378200 -0.02280000 -0.05267000 0.00000000 -Na 12.81663513 11.18875599 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.04903200 0.04687200 -0.25579200 0.00000000 -Na 5.75349331 11.18875599 21.35130692 F 0 0.00000000 0.00000000 0.00000000 -0.11448800 0.06280600 0.11973700 0.00000000 -Na 8.37279129 11.18875599 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.08318100 0.19744200 0.24222800 0.00000000 -Na 1.30964935 11.18875599 18.20755577 F 0 0.00000000 0.00000000 0.00000000 -0.09703700 -0.11465200 0.00658400 0.00000000 -Na 9.28506470 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.01686400 -0.24515200 0.18281300 0.00000000 -Na 2.22192192 9.51775360 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.06993300 -0.09483100 -0.11382600 0.00000000 -Na 10.59471321 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 0.09976000 -0.00052800 -0.55067000 0.00000000 -Na 3.53157115 0.00000000 19.77943087 F 0 0.00000000 0.00000000 0.00000000 -0.00365100 -0.01718900 0.09684400 0.00000000 -Na 10.59471321 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 -0.10758100 -0.09518500 0.01521200 0.00000000 -Na 3.53157115 0.00000000 16.63568163 F 0 0.00000000 0.00000000 0.00000000 -0.04849200 -0.15210500 -0.24357500 0.00000000 -Na 8.37279129 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 -0.01855400 0.07345900 -0.15554300 0.00000000 -Na 1.30964935 2.61558366 15.06380558 F 0 0.00000000 0.00000000 0.00000000 -0.10728900 -0.21201800 0.22185700 0.00000000 -Na 9.28506470 4.28658628 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.07182800 0.06308900 -0.18448700 0.00000000 -Na 2.22192192 4.28658628 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.28016100 0.23583300 0.29574200 0.00000000 -Na 11.90436268 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 -0.35714700 -0.07125700 -0.02926900 0.00000000 -Na 4.84122038 4.28658628 21.35130692 F 0 0.00000000 0.00000000 0.00000000 -0.01452900 0.03230500 -0.10322700 0.00000000 -Na 12.81663513 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.03905900 -0.03217500 -0.05071800 0.00000000 -Na 5.75349331 2.61558366 18.20755577 F 0 0.00000000 0.00000000 0.00000000 0.14297300 0.30225300 0.10654600 0.00000000 -Na -0.00000000 6.90217018 16.63568115 F 0 0.00000000 0.00000000 0.00000000 0.24068700 0.25838900 0.03343400 0.00000000 -Na 7.06314230 6.90217018 22.92318344 F 0 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0.04000700 -0.07162400 -0.79841500 0.00000000 -Al 10.59471321 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 -1.06969400 -1.06165300 -0.02709400 0.00000000 -Al 3.53157115 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 -0.09200700 0.09092400 0.08466300 0.00000000 -As 12.01796436 8.32974243 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.19716400 -0.21741100 0.08737500 0.00000000 -As 4.95482206 8.32974243 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.09931700 0.12436800 0.19987100 0.00000000 -As 12.70303440 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 0.64317600 0.46399100 0.47329900 0.00000000 -As 5.63989162 12.37676811 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.25078300 -0.17881400 -0.03105700 0.00000000 -As 8.48639297 12.37676811 27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.00818600 -0.03156200 0.07999600 0.00000000 -As 1.42325068 12.37676811 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.21067000 0.71739100 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27.63880920 F 0 0.00000000 0.00000000 0.00000000 0.04659600 0.04169200 0.00531200 0.00000000 -Na 1.03873309 8.62804751 27.28708873 T 1 0.00080000 0.00490400 -0.00383500 0.00080000 0.00490400 -0.00383500 0.00000000 -Na 10.59471321 0.00000000 26.06693316 F 0 0.00000000 0.00000000 0.00000000 -0.20502300 0.05972200 0.10342200 0.00000000 -Na 3.53399918 13.72797181 32.55631768 T 1 0.00061900 0.00025400 0.00055000 0.00061900 0.00025400 0.00055000 0.00000000 -Na 10.30785866 0.68468894 29.34924016 T 1 0.00163400 -0.00373900 0.00028200 0.00163400 -0.00373900 0.00028200 0.00000000 -Na 3.53157115 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 0.06057900 -0.04767700 0.16854500 0.00000000 -Na 8.21517769 2.71397413 27.32375830 T 1 -0.00010600 -0.00514900 -0.00172000 -0.00010600 -0.00514900 -0.00172000 0.00000000 -Na 1.30964935 2.61558366 21.35130692 F 0 0.00000000 0.00000000 0.00000000 0.27068900 0.34548700 -0.06660500 0.00000000 -Na 9.03757691 4.91771207 30.99729656 T 1 -0.00355900 0.00528200 -0.01485900 -0.00355900 0.00528200 -0.01485900 0.00000000 -Na 2.22358305 4.24585378 24.47792865 T 1 -0.00022000 0.00383200 -0.00408100 -0.00022000 0.00383200 -0.00408100 0.00000000 -Na 11.90436268 4.28658628 27.63880920 F 0 0.00000000 0.00000000 0.00000000 -0.04427200 0.05467700 0.10016100 0.00000000 -Na 4.59731647 4.01528875 27.54996161 T 1 0.01609000 -0.00059600 -0.01237800 0.01609000 -0.00059600 -0.01237800 0.00000000 -Na 13.13223116 2.74554681 30.69168551 T 1 -0.00201000 0.00889500 0.00370500 -0.00201000 0.00889500 0.00370500 0.00000000 -Na 5.75349331 2.61558366 24.49505806 F 0 0.00000000 0.00000000 0.00000000 -0.03840200 0.00881700 -0.09846800 0.00000000 -Na -0.00000000 6.90217018 22.92318344 F 0 0.00000000 0.00000000 0.00000000 0.02077600 -0.08755600 0.41828800 0.00000000 -Na 6.95572133 6.99163712 29.29577101 T 1 0.00314000 0.00395300 0.00297700 0.00314000 0.00395300 0.00297700 0.00000000 -Na 13.44254945 5.82629184 33.45359018 T 1 0.00854000 0.00626400 -0.00314500 0.00854000 0.00626400 -0.00314500 0.00000000 -Na 7.06314230 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.10059500 -0.11307200 0.06493300 0.00000000 -Al 0.36083888 0.20428925 22.76140115 T 1 0.00573600 -0.00783400 -0.02690100 0.00573600 -0.00783400 -0.02690100 0.00000000 -Al 7.06314230 0.00000000 22.92318201 F 0 0.00000000 0.00000000 0.00000000 -0.03509100 -0.12471000 -0.16377700 0.00000000 -Al 0.00000000 0.00000000 19.77943230 F 0 0.00000000 0.00000000 0.00000000 0.00006700 -0.29678000 -0.10436600 0.00000000 -Al 6.96729488 0.05375267 26.00541467 T 1 -0.02140800 -0.00514000 0.01926500 -0.02140800 -0.00514000 0.01926500 0.00000000 -Al 10.98536046 7.27294661 32.19332474 T 1 0.01304900 -0.00061900 0.00624800 0.01304900 -0.00061900 0.00624800 0.00000000 -Al 3.53157115 6.90217018 26.06693268 F 0 0.00000000 0.00000000 0.00000000 -0.08149700 0.06237900 -0.17507100 0.00000000 -Al 10.59471321 6.90217018 29.21068382 F 0 0.00000000 0.00000000 0.00000000 0.03385000 -0.09832600 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1.32475393 27.76653750 T 1 0.02145300 -0.01377200 -0.00526200 0.02145300 -0.01377200 -0.00526200 0.00000000 -C 4.01218908 4.28597769 32.62749246 T 2 0.03300700 0.00563500 0.02901600 0.03300700 0.00563500 0.02901600 0.00000000 -O 5.13182769 4.33264139 32.89248666 T 2 -0.02305300 -0.00575600 -0.03707600 -0.02305300 -0.00575600 -0.03707600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz deleted file mode 100644 index 06b0145e4..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_26_2520_12_111-2.xyz +++ /dev/null @@ -1,680 +0,0 @@ -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-338.33015563 energy=-338.33015563 dipole="_JSON [[0.0, 0.0, 0.0]]" 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0.14710700 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 -0.26290900 -0.18701300 -0.18310900 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00264300 0.32195600 0.12129200 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.09120700 0.15487600 0.02042600 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 -0.07534700 -0.09784000 0.30445400 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 -0.37654400 0.33829600 0.92717300 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.09166900 0.03411300 0.39719300 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 -0.34218500 0.06865500 1.41047100 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.13793900 -0.01739100 -0.08794900 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.34700500 0.65321600 1.27773500 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 -0.16453800 -0.31530100 0.23785400 0.00000000 -Te 2.48242579 1.58039836 19.26260927 T 1 0.01930100 -0.00068400 -0.01544000 0.01930100 -0.00068400 -0.01544000 0.00000000 -Te 1.63951809 6.50021141 20.60169877 T 1 0.00065300 0.02508000 0.01247400 0.00065300 0.02508000 0.01247400 0.00000000 -Te 4.88766405 8.06364805 18.85523302 T 1 -0.01940100 0.00682600 0.00020400 -0.01940100 0.00682600 0.00020400 0.00000000 -Te 5.52801493 3.80037805 19.13083651 T 1 -0.01955500 0.02675100 -0.01409700 -0.01955500 0.02675100 -0.01409700 0.00000000 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 -0.06829900 0.05048400 -0.10149800 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 -0.06847000 0.08135900 -0.79096500 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 -0.01793500 0.07280100 0.01208400 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 -0.07235000 0.14094600 -0.21434600 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.86688600 -0.25036700 -0.11225400 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.04378600 -0.30201000 -1.15658900 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 -0.13269300 -0.55601300 -1.14891800 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 -0.12631900 0.10657600 -1.11142400 0.00000000 -Rh 8.86840278 7.71524713 17.83009848 T 1 -0.01279300 -0.00663100 0.00483000 -0.01279300 -0.00663100 0.00483000 0.00000000 -Rh 8.17255847 4.05849121 19.31299593 T 1 -0.00198600 0.00342700 0.00648100 -0.00198600 0.00342700 0.00648100 0.00000000 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.21380100 0.06200100 0.15378700 0.00000000 -Rh 6.80866829 1.74831607 19.96412054 T 1 -0.00663800 -0.00356000 0.03196500 -0.00663800 -0.00356000 0.03196500 0.00000000 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.08791400 -0.24304700 0.27690000 0.00000000 -Rh 10.46960218 5.74100168 19.06047576 T 1 -0.02161700 0.00427400 0.00555500 -0.02161700 0.00427400 0.00555500 0.00000000 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 -0.05802800 0.13876400 -0.24327000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.12225400 -0.01052900 0.25772400 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 -0.24494800 -0.20992600 -0.18117100 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.02279400 0.18854100 0.20989700 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.06684600 0.17929700 0.05769700 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 -0.10104900 -0.09683200 0.23999900 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 -0.37238400 0.34292000 0.92825300 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.11750700 0.01401200 0.38588000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 -0.34956400 0.06202400 1.40602900 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.13697900 -0.03429000 -0.08833500 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.33121500 0.65475900 1.27104600 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 -0.18801900 -0.31427100 0.20749100 0.00000000 -Te 9.10838353 1.58658400 18.90079131 T 1 -0.03228700 -0.00923300 0.01018300 -0.03228700 -0.00923300 0.01018300 0.00000000 -Te 8.22340510 6.51795725 20.17697568 T 1 -0.00530700 0.00533600 -0.00898300 -0.00530700 0.00533600 -0.00898300 0.00000000 -Te 11.45216776 8.06631556 18.41333425 T 1 -0.01742600 0.00636800 -0.00802900 -0.01742600 0.00636800 -0.00802900 0.00000000 -Te 12.11906977 3.79784034 18.72046207 T 1 0.01380200 -0.01846300 0.00337400 0.01380200 -0.01846300 0.00337400 0.00000000 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 -0.12774500 0.04157200 -0.21396600 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 -0.06404800 -0.01479400 -0.90291600 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 -0.02825600 -0.01784400 0.02273400 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 -0.06946600 0.12208000 -0.19314100 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.85835200 -0.25742800 -0.12634400 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.06253100 -0.30058500 -1.13412400 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 -0.14237500 -0.54035600 -1.17320400 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 -0.12453600 0.10175500 -1.12302400 0.00000000 -N 1.03389853 1.76803017 22.50757407 T 2 0.00679300 0.01275400 -0.04010900 0.00679300 0.01275400 -0.04010900 0.00000000 -H 1.76581258 1.04916016 22.60700605 T 2 0.01007300 -0.01975500 0.01354500 0.01007300 -0.01975500 0.01354500 0.00000000 -H 1.52446632 2.66485359 22.64466850 T 2 -0.00087100 0.01120700 0.00395000 -0.00087100 0.01120700 0.00395000 0.00000000 -N 0.16090485 1.60424027 23.68408424 T 2 0.00105100 -0.00532100 0.02698600 0.00105100 -0.00532100 0.02698600 0.00000000 -H 12.55809397 2.28598275 22.72927033 T 2 0.00289800 0.00377700 0.01044400 0.00289800 0.00377700 0.01044400 0.00000000 -H 12.86213877 0.69019473 22.72995683 T 2 -0.02066500 0.00075600 0.00682200 -0.02066500 0.00075600 0.00682200 0.00000000 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.24682916 energy=-338.24682916 pbc="T T T" -Rh 2.28682130 7.73006551 18.26045004 T 1 -0.00533100 0.00482700 0.00302900 -0.00533100 0.00482700 0.00302900 -Rh 1.58099951 4.04335756 19.73464711 T 1 -0.00394000 0.00169800 -0.00925300 -0.00394000 0.00169800 -0.00925300 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.13061763 1.74054315 20.67064150 T 1 -0.00033300 -0.00112300 -0.00171700 -0.00033300 -0.00112300 -0.00171700 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.87973691 5.75245496 19.48185193 T 1 0.00792300 -0.00644900 -0.00026800 0.00792300 -0.00644900 -0.00026800 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.42981746 1.57322242 19.29235773 T 1 0.00853000 0.00094900 -0.01459700 0.00853000 0.00094900 -0.01459700 -Te 1.63792116 6.51061786 20.60448742 T 1 0.00189300 0.00411000 -0.00284900 0.00189300 0.00411000 -0.00284900 -Te 4.88370447 8.07217056 18.85622470 T 1 -0.00482500 0.01375900 -0.00093200 -0.00482500 0.01375900 -0.00093200 -Te 5.51704190 3.80299125 19.12746469 T 1 -0.01281700 0.00371600 -0.00279100 -0.01281700 0.00371600 -0.00279100 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88016756 7.72014716 17.83159791 T 1 -0.01528400 -0.00883000 -0.00734300 -0.01528400 -0.00883000 -0.00734300 -Rh 8.16558041 4.05952175 19.31070768 T 1 0.00048700 -0.00424900 0.01046500 0.00048700 -0.00424900 0.01046500 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.79555325 1.75766501 19.98947155 T 1 -0.00534500 -0.00455200 -0.00101500 -0.00534500 -0.00455200 -0.00101500 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.47852088 5.73871135 19.04752502 T 1 -0.01255200 -0.01623200 0.00357900 -0.01255200 -0.01623200 0.00357900 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.08996901 1.57690026 18.90825877 T 1 0.00098500 0.00013800 0.00139400 0.00098500 0.00013800 0.00139400 -Te 8.23477922 6.52279557 20.16570099 T 1 -0.00287800 0.00231600 0.00610100 -0.00287800 0.00231600 0.00610100 -Te 11.46831935 8.08843738 18.44452601 T 1 -0.00544700 0.00516300 -0.01930900 -0.00544700 0.00516300 -0.01930900 -Te 12.12503465 3.77937989 18.74383183 T 1 0.00547600 0.00192900 -0.02370900 0.00547600 0.00192900 -0.02370900 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.95735159 1.81736950 22.76958617 T 2 0.01288900 -0.00238800 -0.04434500 0.01288900 -0.00238800 -0.04434500 -H 1.70455036 1.11138645 22.84921937 T 2 0.01148000 0.00765700 -0.06005100 0.01148000 0.00765700 -0.06005100 -H 1.45163511 2.71779518 22.86207677 T 2 0.01385100 0.00121400 -0.06632400 0.01385100 0.00121400 -0.06632400 -N 0.20603417 1.68328287 24.04115925 T 2 -0.00488900 -0.00386900 -0.08190300 -0.00488900 -0.00386900 -0.08190300 -H 12.60491431 2.37889472 23.18520276 T 2 -0.00254500 -0.00668600 -0.10467600 -0.00254500 -0.00668600 -0.10467600 -H 12.88386536 0.77194897 23.17794789 T 2 -0.00840900 0.02497500 -0.09827900 -0.00840900 0.02497500 -0.09827900 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.03399084 energy=-338.03399084 pbc="T T T" -Rh 2.28460112 7.73297601 18.25940203 T 1 -0.00276300 0.00133000 -0.00213200 -0.00276300 0.00133000 -0.00213200 -Rh 1.58448511 4.04946047 19.73449783 T 1 -0.00533500 0.00055500 0.00296400 -0.00533500 0.00055500 0.00296400 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.15452409 1.75736162 20.73310036 T 1 -0.01246600 -0.00321700 0.03402100 -0.01246600 -0.00321700 0.03402100 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88222349 5.75799143 19.47964130 T 1 0.01187900 -0.00631900 0.00284000 0.01187900 -0.00631900 0.00284000 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.41451277 1.56421190 19.31365428 T 1 -0.01947000 -0.00223000 -0.00173500 -0.01947000 -0.00223000 -0.00173500 -Te 1.64035706 6.51580550 20.60051350 T 1 -0.00216500 -0.01088000 0.00155900 -0.00216500 -0.01088000 0.00155900 -Te 4.88537370 8.07533628 18.85312979 T 1 0.00261400 0.00432800 -0.00283800 0.00261400 0.00432800 -0.00283800 -Te 5.51643275 3.80439188 19.12863738 T 1 -0.00990600 0.00503800 0.00215600 -0.00990600 0.00503800 0.00215600 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.89026675 7.72114220 17.82618759 T 1 0.00184800 -0.00300000 -0.00028400 0.00184800 -0.00300000 -0.00028400 -Rh 8.16851475 4.06069744 19.31322785 T 1 0.00190700 -0.00419300 0.00313000 0.00190700 -0.00419300 0.00313000 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.79612551 1.75859907 19.98872384 T 1 0.00427300 0.01305000 -0.00005300 0.00427300 0.01305000 -0.00005300 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.48791673 5.73703007 19.03823060 T 1 -0.00130500 -0.00398700 -0.00396700 -0.00130500 -0.00398700 -0.00396700 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09206069 1.57555608 18.90899637 T 1 -0.00540500 -0.00177600 -0.00018800 -0.00540500 -0.00177600 -0.00018800 -Te 8.24648093 6.52463154 20.16095458 T 1 -0.00140000 0.00740500 0.00016500 -0.00140000 0.00740500 0.00016500 -Te 11.48460799 8.10666827 18.45630246 T 1 0.00075900 0.01028300 0.00049100 0.00075900 0.01028300 0.00049100 -Te 12.13679643 3.77021488 18.75192581 T 1 0.01368000 -0.02762300 -0.00474000 0.01368000 -0.02762300 -0.00474000 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.92080375 1.84489997 23.08428392 T 2 -0.00640100 0.00212700 -0.10716000 -0.00640100 0.00212700 -0.10716000 -H 1.67952683 1.14921946 23.15072787 T 2 -0.00112300 0.00769600 -0.11008000 -0.00112300 0.00769600 -0.11008000 -H 1.41708310 2.74585551 23.16243878 T 2 -0.00289700 0.00026700 -0.11399700 -0.00289700 0.00026700 -0.11399700 -N 0.23012172 1.71750884 24.39708990 T 2 -0.01052400 0.00359700 -0.12014100 -0.01052400 0.00359700 -0.12014100 -H 12.61823320 2.40209795 23.57126368 T 2 -0.01008800 0.00028800 -0.12759500 -0.01008800 0.00028800 -0.12759500 -H 12.91552417 0.80115233 23.57128142 T 2 -0.01134400 0.01030100 -0.12454000 -0.01134400 0.01030100 -0.12454000 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.81162779 energy=-337.81162779 pbc="T T T" -Rh 2.28516248 7.73263834 18.25591891 T 1 -0.00077500 0.00222600 -0.00634200 -0.00077500 0.00222600 -0.00634200 -Rh 1.58831473 4.05579675 19.73328254 T 1 -0.00133600 0.00757300 0.00019200 -0.00133600 0.00757300 0.00019200 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.18408160 1.76400488 20.67426580 T 1 -0.00170300 0.00517500 0.03315400 -0.00170300 0.00517500 0.03315400 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88231448 5.75958855 19.47548246 T 1 0.01365500 -0.00665400 0.00204300 0.01365500 -0.00665400 0.00204300 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.42435309 1.56194896 19.31985685 T 1 -0.01886500 -0.00338200 -0.00019400 -0.01886500 -0.00338200 -0.00019400 -Te 1.64207665 6.51983847 20.59619864 T 1 -0.00483200 -0.00392700 0.00943200 -0.00483200 -0.00392700 0.00943200 -Te 4.88768466 8.07706199 18.85314540 T 1 -0.00106100 0.00405700 -0.00343000 -0.00106100 0.00405700 -0.00343000 -Te 5.51748621 3.80590590 19.12908300 T 1 -0.00641700 -0.00062200 0.00129400 -0.00641700 -0.00062200 0.00129400 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.89226348 7.72234671 17.82338321 T 1 0.00935100 0.00196200 0.00054900 0.00935100 0.00196200 0.00054900 -Rh 8.17065685 4.06407277 19.31611690 T 1 -0.00102300 0.00498200 -0.00049100 -0.00102300 0.00498200 -0.00049100 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.79791304 1.76093147 19.98865025 T 1 -0.00387000 0.00294100 0.00352200 -0.00387000 0.00294100 0.00352200 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.48783095 5.73827284 19.03951593 T 1 -0.00545900 0.00839900 -0.01028100 -0.00545900 0.00839900 -0.01028100 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09239063 1.57709140 18.90838772 T 1 0.00027300 -0.00029400 -0.00202300 0.00027300 -0.00029400 -0.00202300 -Te 8.24753161 6.53166517 20.15840353 T 1 -0.00404600 -0.00866900 -0.00887100 -0.00404600 -0.00866900 -0.00887100 -Te 11.49064285 8.10626408 18.45725572 T 1 -0.00314100 -0.00417700 -0.00080900 -0.00314100 -0.00417700 -0.00080900 -Te 12.13686744 3.77334025 18.74553968 T 1 0.01190100 -0.02195400 -0.00215900 0.01190100 -0.02195400 -0.00215900 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 0.94822303 1.85515265 23.42809914 T 2 -0.01418300 0.00051600 -0.08333000 -0.01418300 0.00051600 -0.08333000 -H 1.71188872 1.16330480 23.49452071 T 2 -0.02103500 0.00898700 -0.09886600 -0.02103500 0.00898700 -0.09886600 -H 1.44701622 2.75579562 23.50486219 T 2 -0.01974500 -0.00062800 -0.10018600 -0.01974500 -0.00062800 -0.10018600 -N 0.25322213 1.72822891 24.73949888 T 2 -0.00702100 -0.00041700 -0.08462300 -0.00702100 -0.00041700 -0.08462300 -H 12.63599707 2.40659003 23.89085353 T 2 -0.00709300 -0.00088200 -0.07929900 -0.00709300 -0.00088200 -0.07929900 -H 12.93643373 0.81291525 23.89610676 T 2 -0.00513900 0.01308200 -0.07918300 -0.00513900 0.01308200 -0.07918300 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.67464125 energy=-337.67464125 pbc="T T T" -Rh 2.28843535 7.73007982 18.25052455 T 1 0.00129400 0.00589000 -0.00351100 0.00129400 0.00589000 -0.00351100 -Rh 1.58979205 4.06043524 19.72874860 T 1 0.00088400 0.00353000 0.00676100 0.00088400 0.00353000 0.00676100 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.19830710 1.76365044 20.57157191 T 1 -0.02372700 0.00542500 0.01737800 -0.02372700 0.00542500 0.01737800 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88135802 5.75820774 19.47410271 T 1 0.01844800 -0.00247700 -0.00094900 0.01844800 -0.00247700 -0.00094900 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.44940492 1.56727924 19.31525384 T 1 -0.00082000 0.00705100 -0.00817500 -0.00082000 0.00705100 -0.00817500 -Te 1.64174459 6.52251245 20.59279363 T 1 -0.00549500 -0.00452800 -0.00018500 -0.00549500 -0.00452800 -0.00018500 -Te 4.88825058 8.07715655 18.85342059 T 1 0.00444200 -0.00379300 -0.00792900 0.00444200 -0.00379300 -0.00792900 -Te 5.51889359 3.80660081 19.12836488 T 1 0.00317400 -0.00359400 0.00417000 0.00317400 -0.00359400 0.00417000 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88851168 7.72249151 17.82272344 T 1 0.00725100 -0.00148000 0.00115700 0.00725100 -0.00148000 0.00115700 -Rh 8.17022484 4.06374931 19.31555687 T 1 0.00066800 0.00495900 0.00141200 0.00066800 0.00495900 0.00141200 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.79700461 1.76072344 19.99037105 T 1 0.00081400 0.01173000 0.00038600 0.00081400 0.01173000 0.00038600 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.47893352 5.74395468 19.04808926 T 1 -0.01002300 0.00890400 -0.00079700 -0.01002300 0.00890400 -0.00079700 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09147746 1.57763783 18.90818977 T 1 0.00009500 -0.00023100 -0.00241900 0.00009500 -0.00023100 -0.00241900 -Te 8.23650715 6.53166518 20.16082986 T 1 0.00520200 -0.00747200 -0.00025300 0.00520200 -0.00747200 -0.00025300 -Te 11.48627067 8.09437289 18.44933448 T 1 -0.00380300 -0.00622200 -0.00478900 -0.00380300 -0.00622200 -0.00478900 -Te 12.12676875 3.78811960 18.73516523 T 1 0.02021000 -0.02639800 -0.00885400 0.02021000 -0.02639800 -0.00885400 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.01357613 1.86657186 23.77288670 T 2 -0.01910400 0.00173200 -0.03935700 -0.01910400 0.00173200 -0.03935700 -H 1.77848183 1.17831106 23.86506690 T 2 -0.01598000 0.00722400 -0.05993000 -0.01598000 0.00722400 -0.05993000 -H 1.50818689 2.76845824 23.86750380 T 2 -0.01575600 -0.00206900 -0.06181200 -0.01575600 -0.00206900 -0.06181200 -N 0.26655178 1.73615813 25.05684709 T 2 0.00274900 0.00492800 -0.04968200 0.00274900 0.00492800 -0.04968200 -H 12.64844300 2.41046400 24.16111751 T 2 0.00325800 -0.00415600 -0.03805200 0.00325800 -0.00415600 -0.03805200 -H 12.94868403 0.82295509 24.17515104 T 2 0.00103300 0.01135800 -0.03811700 0.00103300 0.01135800 -0.03811700 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.60277515 energy=-337.60277515 pbc="T T T" -Rh 2.29475496 7.72760631 18.24398309 T 1 -0.00596300 0.00474700 -0.00237600 -0.00596300 0.00474700 -0.00237600 -Rh 1.59454109 4.06341091 19.72623620 T 1 -0.00334900 0.00316500 0.00834800 -0.00334900 0.00316500 0.00834800 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.20695338 1.76455837 20.50006004 T 1 -0.00388500 0.00892200 0.00373500 -0.00388500 0.00892200 0.00373500 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88297678 5.75599303 19.47152256 T 1 0.01928000 -0.00499900 -0.00130300 0.01928000 -0.00499900 -0.00130300 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.47739914 1.57524874 19.31130091 T 1 -0.00410600 -0.00174100 0.00405700 -0.00410600 -0.00174100 0.00405700 -Te 1.64314587 6.52555626 20.58753584 T 1 -0.00595100 -0.00440600 0.00265000 -0.00595100 -0.00440600 0.00265000 -Te 4.89101666 8.07690102 18.85265836 T 1 0.00385300 -0.00291900 0.00069600 0.00385300 -0.00291900 0.00069600 -Te 5.52479508 3.80697938 19.12960434 T 1 -0.00015500 -0.00602500 0.00234200 -0.00015500 -0.00602500 0.00234200 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88708218 7.72233343 17.82290066 T 1 0.00009800 -0.00282400 0.00060500 0.00009800 -0.00282400 0.00060500 -Rh 8.17337371 4.06413762 19.31719930 T 1 -0.00157600 0.01110600 -0.00034100 -0.00157600 0.01110600 -0.00034100 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.79915541 1.76056517 19.99238577 T 1 -0.00182600 0.00535200 0.00145000 -0.00182600 0.00535200 0.00145000 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.47525691 5.74738996 19.05249128 T 1 -0.01246000 0.00883600 0.00106100 -0.01246000 0.00883600 0.00106100 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09250187 1.57832525 18.90753086 T 1 -0.00333000 -0.00081200 -0.00004900 -0.00333000 -0.00081200 -0.00004900 -Te 8.23311250 6.53205371 20.16345777 T 1 0.00062100 -0.00497800 -0.00192600 0.00062100 -0.00497800 -0.00192600 -Te 11.48413223 8.08716439 18.44588770 T 1 -0.00074000 -0.00586700 -0.00417400 -0.00074000 -0.00586700 -0.00417400 -Te 12.12292530 3.79709951 18.72409975 T 1 0.01812400 -0.01744200 0.00299900 0.01812400 -0.01744200 0.00299900 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.06550303 1.88418910 24.11678380 T 2 -0.01041700 -0.00162700 -0.01960900 -0.01041700 -0.00162700 -0.01960900 -H 1.82813326 1.19597447 24.23127047 T 2 -0.01398800 0.00927400 -0.03156000 -0.01398800 0.00927400 -0.03156000 -H 1.55965432 2.78401773 24.23595415 T 2 -0.01359400 -0.00370600 -0.03378000 -0.01359400 -0.00370600 -0.03378000 -N 0.27379025 1.74605791 25.37550528 T 2 0.00422400 -0.00125800 -0.02104800 0.00422400 -0.00125800 -0.02104800 -H 12.65711072 2.41719390 24.44506478 T 2 -0.00129700 -0.00078700 -0.01803000 -0.00129700 -0.00078700 -0.01803000 -H 12.95872772 0.83393578 24.46214627 T 2 0.00170800 0.01103700 -0.01696800 0.00170800 0.01103700 -0.01696800 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.56582475 energy=-337.56582475 pbc="T T T" -Rh 2.29854834 7.72464207 18.23795417 T 1 -0.00314000 0.00835700 -0.00249000 -0.00314000 0.00835700 -0.00249000 -Rh 1.59682887 4.06429498 19.72495219 T 1 -0.00173300 0.00811400 0.00439400 -0.00173300 0.00811400 0.00439400 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.21622715 1.76286200 20.45674474 T 1 0.00040300 0.01013300 -0.00466900 0.00040300 0.01013300 -0.00466900 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88595494 5.75518949 19.46906107 T 1 0.00817100 -0.00705000 -0.00023700 0.00817100 -0.00705000 -0.00023700 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.49821617 1.57775061 19.31175469 T 1 -0.00490900 0.00452800 0.00050700 -0.00490900 0.00452800 0.00050700 -Te 1.64522586 6.52798068 20.58099034 T 1 -0.00801800 -0.00141400 -0.00144700 -0.00801800 -0.00141400 -0.00144700 -Te 4.89625531 8.07763891 18.85166613 T 1 0.00209800 -0.00148900 -0.00154500 0.00209800 -0.00148900 -0.00154500 -Te 5.53033797 3.80803083 19.12766675 T 1 -0.00492800 -0.00066900 -0.00019100 -0.00492800 -0.00066900 -0.00019100 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88488625 7.72285942 17.82372846 T 1 0.00369400 -0.00434500 0.00171700 0.00369400 -0.00434500 0.00171700 -Rh 8.17537546 4.06580891 19.31867763 T 1 0.00352100 -0.00050000 -0.00094800 0.00352100 -0.00050000 -0.00094800 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.80100340 1.76184857 19.99459312 T 1 -0.00092400 0.00196300 0.00243800 -0.00092400 0.00196300 0.00243800 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.47224683 5.75088333 19.05609907 T 1 -0.01244300 0.00675000 0.00126700 -0.01244300 0.00675000 0.00126700 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09321017 1.57922477 18.90684343 T 1 -0.00363500 0.00088100 0.00041800 -0.00363500 0.00088100 0.00041800 -Te 8.22935416 6.53254378 20.16609732 T 1 0.00193800 -0.00038000 -0.00145800 0.00193800 -0.00038000 -0.00145800 -Te 11.48263617 8.08284978 18.44454542 T 1 -0.00429500 0.00378500 -0.00039700 -0.00429500 0.00378500 -0.00039700 -Te 12.11882246 3.80291539 18.72396519 T 1 0.00751700 -0.01849000 0.00086200 0.00751700 -0.01849000 0.00086200 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.10803000 1.90578342 24.45824536 T 2 -0.00818800 -0.00273300 -0.00374100 -0.00818800 -0.00273300 -0.00374100 -H 1.86836905 1.21667517 24.58456416 T 2 -0.01259900 0.00852000 -0.01778100 -0.01259900 0.00852000 -0.01778100 -H 1.60230467 2.80268527 24.60024581 T 2 -0.01324400 -0.00323100 -0.02118600 -0.01324400 -0.00323100 -0.02118600 -N 0.28918265 1.75596233 25.70099878 T 2 0.00244300 -0.00143900 -0.01353800 0.00244300 -0.00143900 -0.01353800 -H 12.67483762 2.42713035 24.75438189 T 2 -0.00250400 -0.00225800 -0.00893500 -0.00250400 -0.00225800 -0.00893500 -H 12.97566458 0.84592808 24.76323611 T 2 -0.00080900 0.00812400 -0.00746900 -0.00080900 0.00812400 -0.00746900 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.54609976 energy=-337.54609976 pbc="T T T" -Rh 2.30016381 7.72430947 18.23516705 T 1 -0.00175700 0.00154600 -0.00038100 -0.00175700 0.00154600 -0.00038100 -Rh 1.59755096 4.06517293 19.72484998 T 1 -0.00658100 -0.00032500 0.00265400 -0.00658100 -0.00032500 0.00265400 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.21964086 1.76147163 20.43368206 T 1 -0.00668400 0.00478200 0.00009900 -0.00668400 0.00478200 0.00009900 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88685644 5.75425136 19.46814905 T 1 0.00359200 -0.00435800 0.00025400 0.00359200 -0.00435800 0.00025400 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.50452617 1.57899335 19.31126282 T 1 -0.00062500 -0.00031400 -0.00087300 -0.00062500 -0.00031400 -0.00087300 -Te 1.64548976 6.52849852 20.57908635 T 1 -0.00493500 0.00297900 0.00027400 -0.00493500 0.00297900 0.00027400 -Te 4.89682383 8.07759095 18.85131900 T 1 0.00155700 -0.00173900 0.00048500 0.00155700 -0.00173900 0.00048500 -Te 5.53198140 3.80765792 19.12731136 T 1 -0.00418200 -0.00461600 0.00085600 -0.00418200 -0.00461600 0.00085600 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88425630 7.72261461 17.82368488 T 1 0.00174500 -0.00242300 0.00296500 0.00174500 -0.00242300 0.00296500 -Rh 8.17589797 4.06580013 19.31880743 T 1 0.00253300 0.00205600 0.00064900 0.00253300 0.00205600 0.00064900 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.80181264 1.76146573 19.99584552 T 1 -0.00236800 0.00185000 0.00135600 -0.00236800 0.00185000 0.00135600 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.47016313 5.75124698 19.05783029 T 1 -0.00544800 0.00531200 0.00000300 -0.00544800 0.00531200 0.00000300 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09324413 1.57945401 18.90662187 T 1 -0.00273600 -0.00000900 0.00051500 -0.00273600 -0.00000900 0.00051500 -Te 8.22824479 6.53275024 20.16692386 T 1 0.00158600 -0.00129900 -0.00484000 0.00158600 -0.00129900 -0.00484000 -Te 11.48140209 8.07977985 18.44341898 T 1 -0.00295000 0.00030600 -0.00206600 -0.00295000 0.00030600 -0.00206600 -Te 12.11641614 3.80414723 18.72308625 T 1 0.01150200 -0.00847100 -0.00179000 0.01150200 -0.00847100 -0.00179000 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.14991727 1.92701522 24.79705600 T 2 -0.00490000 -0.00063000 -0.00994200 -0.00490000 -0.00063000 -0.00994200 -H 1.91048051 1.24018475 24.93323314 T 2 -0.00414400 0.00241900 -0.01153200 -0.00414400 0.00241900 -0.01153200 -H 1.64188060 2.82416819 24.94535018 T 2 -0.00751800 0.00232800 -0.01525600 -0.00751800 0.00232800 -0.01525600 -N 0.31945291 1.77662096 26.03344969 T 2 0.00176800 0.00050100 -0.00078100 0.00176800 0.00050100 -0.00078100 -H 12.70719954 2.44858527 25.07809052 T 2 -0.00363600 0.00374500 -0.00507900 -0.00363600 0.00374500 -0.00507900 -H 13.00405005 0.86894812 25.08626089 T 2 -0.00201700 0.00011600 -0.00436800 -0.00201700 0.00011600 -0.00436800 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.53505631 energy=-337.53505631 pbc="T T T" -Rh 2.30053391 7.72357444 18.23418650 T 1 -0.00137400 0.00490300 0.00126500 -0.00137400 0.00490300 0.00126500 -Rh 1.59628588 4.06529877 19.72426311 T 1 -0.00159800 -0.00381100 0.00289800 -0.00159800 -0.00381100 0.00289800 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.21872143 1.76149332 20.42591462 T 1 0.00210000 0.00051800 0.00092400 0.00210000 0.00051800 0.00092400 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.88624816 5.75348228 19.46812177 T 1 0.00135300 -0.00034300 -0.00030300 0.00135300 -0.00034300 -0.00030300 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.50574620 1.57922891 19.31184024 T 1 0.00080000 0.00041500 -0.00049400 0.00080000 0.00041500 -0.00049400 -Te 1.64484045 6.52862062 20.57880205 T 1 -0.00251600 0.00244900 -0.00098900 -0.00251600 0.00244900 -0.00098900 -Te 4.89702422 8.07688802 18.85093255 T 1 -0.00154300 0.00428700 0.00219700 -0.00154300 0.00428700 0.00219700 -Te 5.53156267 3.80747366 19.12728188 T 1 0.00211400 -0.00512900 0.00085800 0.00211400 -0.00512900 0.00085800 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.88346499 7.72283561 17.82394181 T 1 0.00094400 -0.00119700 0.00038900 0.00094400 -0.00119700 0.00038900 -Rh 8.17564696 4.06612134 19.31911973 T 1 0.00181400 -0.00200200 0.00022600 0.00181400 -0.00200200 0.00022600 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 6.80150749 1.76113358 19.99582040 T 1 -0.00281100 0.00183700 0.00089400 -0.00281100 0.00183700 0.00089400 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.46907294 5.75223622 19.05847938 T 1 0.00015300 -0.00335600 0.00144600 0.00015300 -0.00335600 0.00144600 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.09294229 1.57991190 18.90643814 T 1 -0.00210500 -0.00166800 0.00038200 -0.00210500 -0.00166800 0.00038200 -Te 8.22767680 6.53292920 20.16718954 T 1 0.00037500 -0.00090500 -0.00443400 0.00037500 -0.00090500 -0.00443400 -Te 11.48029429 8.07908914 18.44354991 T 1 0.00053700 0.00148700 -0.00149100 0.00053700 0.00148700 -0.00149100 -Te 12.11546221 3.80494376 18.72318034 T 1 0.00032500 0.00063500 -0.00538400 0.00032500 0.00063500 -0.00538400 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 1.19500825 1.94702357 25.13752662 T 2 0.00710800 0.00028900 0.03462100 0.00710800 0.00028900 0.03462100 -H 1.95628134 1.26262826 25.28176839 T 2 -0.00021900 -0.00204000 -0.01244000 -0.00021900 -0.00204000 -0.01244000 -H 1.68414406 2.84459446 25.29253723 T 2 -0.00677500 0.00533600 -0.01828300 -0.00677500 0.00533600 -0.01828300 -N 0.35581257 1.79477387 26.37091525 T 2 -0.00154900 -0.00000500 -0.03910900 -0.00154900 -0.00000500 -0.03910900 -H 12.74748875 2.47059457 25.40991700 T 2 0.00711700 0.00846700 0.00672300 0.00711700 0.00846700 0.00672300 -H 13.03444026 0.89184315 25.41123310 T 2 0.00605600 -0.00382000 0.00598200 0.00605600 -0.00382000 0.00598200 -66 -Lattice="13.159754753112793 0.0 -0.8113988041877747 -1.1116501092910767 8.633423805236816 -0.5190062522888184 0.0 0.0 32.96112823486328" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-337.52695205 energy=-337.52695205 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-337.54985041 pbc="T T T" -Rh 2.29244142 7.72214294 18.24435871 T 1 0.01437900 0.01385100 -0.01714900 0.01437900 0.01385100 -0.01714900 0.00000000 -Rh 1.59418987 4.05639777 19.71571793 T 1 -0.00475400 0.01791000 0.01092300 -0.00475400 0.01791000 0.01092300 0.00000000 -Rh 4.86010313 1.46870434 17.89850426 F 0 0.00000000 0.00000000 0.00000000 -0.15288900 -0.01521000 -0.04914400 0.00000000 -Rh 0.20800484 1.76614518 20.43749051 T 1 0.03584600 -0.01811500 -0.01125000 0.03584600 -0.01811500 -0.01125000 0.00000000 -Rh -0.09617844 6.09187794 18.47447777 F 0 0.00000000 0.00000000 0.00000000 0.13281600 -0.17391200 0.26593100 0.00000000 -Rh 3.88040577 5.75261690 19.47307664 T 1 0.00493700 -0.00248400 -0.00476200 0.00493700 -0.00248400 -0.00476200 0.00000000 -Rh 3.16302347 6.01931715 15.00590038 F 0 0.00000000 0.00000000 0.00000000 -0.04728900 0.14268000 -0.24209900 0.00000000 -Rh 2.39323568 2.44143844 16.70723343 F 0 0.00000000 0.00000000 0.00000000 0.12986200 -0.02572000 0.30782600 0.00000000 -Rh 4.62877083 8.37544346 14.14661598 F 0 0.00000000 0.00000000 0.00000000 -0.26409900 -0.21255000 -0.17604000 0.00000000 -Rh 0.92748845 0.08531203 17.56651878 F 0 0.00000000 0.00000000 0.00000000 0.02535200 0.19067000 0.17149700 0.00000000 -Rh 0.78413934 4.36519289 15.24159622 F 0 0.00000000 0.00000000 0.00000000 0.08540400 0.16476200 0.05006300 0.00000000 -Rh 4.77212000 4.09556293 16.47153854 F 0 0.00000000 0.00000000 0.00000000 -0.08989900 -0.11053200 0.28031700 0.00000000 -Rh 4.04334116 4.29263258 11.77301884 F 0 0.00000000 0.00000000 0.00000000 -0.37975700 0.34452800 0.92494900 0.00000000 -Rh 3.27355361 0.71475369 13.47435284 F 0 0.00000000 0.00000000 0.00000000 0.09608200 0.02354800 0.38891200 0.00000000 -Rh 5.50908852 6.64875889 10.91373444 F 0 0.00000000 0.00000000 0.00000000 -0.35023500 0.05387400 1.41461900 0.00000000 -Rh 0.69615608 6.99205160 13.81463051 F 0 0.00000000 0.00000000 0.00000000 0.12855100 -0.02278100 -0.08476900 0.00000000 -Rh 1.66445708 2.63850808 12.00871468 F 0 0.00000000 0.00000000 0.00000000 0.34486800 0.65414800 1.27188600 0.00000000 -Rh 5.65243769 2.36887789 13.23865604 F 0 0.00000000 0.00000000 0.00000000 -0.17022700 -0.31182200 0.22996400 0.00000000 -Te 2.49920318 1.57324699 19.32180928 T 1 -0.00019600 -0.00192300 -0.04132200 -0.00019600 -0.00192300 -0.04132200 0.00000000 -Te 1.63670848 6.51529539 20.58597994 T 1 0.00196600 0.00168200 0.00501600 0.00196600 0.00168200 0.00501600 0.00000000 -Te 4.88981878 8.07222777 18.85137940 T 1 0.00200200 0.01037500 0.00058800 0.00200200 0.01037500 0.00058800 0.00000000 -Te 5.52184820 3.80520763 19.12676368 T 1 0.00932200 0.01166700 0.00953900 0.00932200 0.01166700 0.00953900 0.00000000 -Te 2.22230458 8.54708958 15.59706402 F 0 0.00000000 0.00000000 0.00000000 -0.09782100 0.08349400 -0.14726100 0.00000000 -Te 2.33797073 5.09372044 17.47300720 F 0 0.00000000 0.00000000 0.00000000 -0.05081300 0.01251700 -0.87322300 0.00000000 -Te 5.75354767 6.38358641 15.51674652 F 0 0.00000000 0.00000000 0.00000000 -0.01384200 0.06925000 0.01037800 0.00000000 -Te -0.19728833 2.07716942 16.19638824 F 0 0.00000000 0.00000000 0.00000000 -0.05502200 0.11549500 -0.16905900 0.00000000 -Te 3.10262227 6.82040501 12.36418247 F 0 0.00000000 0.00000000 0.00000000 0.87254200 -0.25095300 -0.12101900 0.00000000 -Te 3.21828842 3.36703539 14.24012661 F 0 0.00000000 0.00000000 0.00000000 0.05720900 -0.31180700 -1.13096900 0.00000000 -Te 0.05398775 4.65690136 12.68956470 F 0 0.00000000 0.00000000 0.00000000 -0.15034000 -0.53514800 -1.15797900 0.00000000 -Te 0.68302947 0.35048467 12.96350574 F 0 0.00000000 0.00000000 0.00000000 -0.12254300 0.10153000 -1.11162600 0.00000000 -Rh 8.88641725 7.72181017 17.82476018 T 1 -0.00365000 0.00449700 0.00320100 -0.00365000 0.00449700 0.00320100 0.00000000 -Rh 8.16731938 4.06207084 19.31207120 T 1 0.01638200 0.00675800 0.01003800 0.01638200 0.00675800 0.01003800 0.00000000 -Rh 11.43998051 1.46870434 17.49280357 F 0 0.00000000 0.00000000 0.00000000 -0.04053900 0.00042600 -0.00455000 0.00000000 -Rh 6.79996752 1.75632076 19.98399922 T 1 0.00791500 0.01036500 0.01235300 0.00791500 0.01036500 0.01235300 0.00000000 -Rh 6.48369884 6.09187794 18.06877899 F 0 0.00000000 0.00000000 0.00000000 0.12847100 -0.18980600 0.26169700 0.00000000 -Rh 10.46775462 5.75040703 19.05857651 T 1 0.00130000 -0.00305500 0.00091400 0.00130000 -0.00305500 0.00091400 0.00000000 -Rh 9.74290085 6.01931715 14.60020065 F 0 0.00000000 0.00000000 0.00000000 -0.05015400 0.14374200 -0.24112500 0.00000000 -Rh 8.97311306 2.44143844 16.30153465 F 0 0.00000000 0.00000000 0.00000000 0.12055700 -0.01839500 0.27394700 0.00000000 -Rh 11.20864868 8.37544346 13.74091625 F 0 0.00000000 0.00000000 0.00000000 -0.26230300 -0.21111400 -0.17371500 0.00000000 -Rh 7.50736618 0.08531203 17.16081810 F 0 0.00000000 0.00000000 0.00000000 0.02466400 0.18604800 0.18658100 0.00000000 -Rh 7.36401701 4.36519289 14.83589649 F 0 0.00000000 0.00000000 0.00000000 0.08506000 0.16334500 0.04893200 0.00000000 -Rh 11.35199738 4.09556293 16.06583786 F 0 0.00000000 0.00000000 0.00000000 -0.08135300 -0.10079700 0.28066500 0.00000000 -Rh 10.62321854 4.29263258 11.36731911 F 0 0.00000000 0.00000000 0.00000000 -0.37986800 0.34333100 0.92614000 0.00000000 -Rh 9.85343075 0.71475369 13.06865311 F 0 0.00000000 0.00000000 0.00000000 0.09836700 0.02501700 0.39090600 0.00000000 -Rh 12.08896637 6.64875889 10.50803471 F 0 0.00000000 0.00000000 0.00000000 -0.34908900 0.05624400 1.41158500 0.00000000 -Rh 7.27603340 6.99205160 13.40893078 F 0 0.00000000 0.00000000 0.00000000 0.12826900 -0.02758300 -0.09365700 0.00000000 -Rh 8.24433422 2.63850808 11.60301495 F 0 0.00000000 0.00000000 0.00000000 0.34300600 0.65572600 1.27503800 0.00000000 -Rh 12.23231506 2.36887789 12.83295727 F 0 0.00000000 0.00000000 0.00000000 -0.17153000 -0.31124300 0.22597000 0.00000000 -Te 9.09682961 1.58001900 18.90207189 T 1 -0.01612300 -0.00457300 0.00971100 -0.01612300 -0.00457300 0.00971100 0.00000000 -Te 8.22936225 6.52783334 20.16708424 T 1 -0.02901100 0.00517300 0.00176200 -0.02901100 0.00517300 0.00176200 0.00000000 -Te 11.48182470 8.08012976 18.45372881 T 1 -0.00542200 -0.00823400 -0.04764200 -0.00542200 -0.00823400 -0.04764200 0.00000000 -Te 12.11339131 3.80565126 18.72124965 T 1 -0.00104700 -0.00772900 -0.01396900 -0.00104700 -0.00772900 -0.01396900 0.00000000 -Te 8.80218220 8.54708958 15.19136429 F 0 0.00000000 0.00000000 0.00000000 -0.10769900 0.08128700 -0.17408500 0.00000000 -Te 8.91784859 5.09372044 17.06730843 F 0 0.00000000 0.00000000 0.00000000 -0.05487700 -0.00067400 -0.87103000 0.00000000 -Te 12.33342457 6.38358641 15.11104679 F 0 0.00000000 0.00000000 0.00000000 -0.02121800 0.05687700 0.01210600 0.00000000 -Te 6.38258934 2.07716942 15.79068756 F 0 0.00000000 0.00000000 0.00000000 -0.06049700 0.11189800 -0.16421600 0.00000000 -Te 9.68249989 6.82040501 11.95848274 F 0 0.00000000 0.00000000 0.00000000 0.86948900 -0.25335300 -0.12228000 0.00000000 -Te 9.79816628 3.36703539 13.83442688 F 0 0.00000000 0.00000000 0.00000000 0.06338900 -0.30733200 -1.14007300 0.00000000 -Te 6.63386536 4.65690136 12.28386497 F 0 0.00000000 0.00000000 0.00000000 -0.14872700 -0.53212000 -1.15886100 0.00000000 -Te 7.26290703 0.35048467 12.55780602 F 0 0.00000000 0.00000000 0.00000000 -0.11954100 0.10025700 -1.11419000 0.00000000 -N 1.21080916 1.96824052 25.46146273 T 2 0.02217600 0.00529200 -0.03814100 0.02217600 0.00529200 -0.03814100 0.00000000 -H 1.95920952 1.26972601 25.59863526 T 2 0.01762600 -0.03147900 -0.00182000 0.01762600 -0.03147900 -0.00182000 0.00000000 -H 1.71399044 2.85313754 25.63754856 T 2 0.00608100 0.03639700 -0.01114100 0.00608100 0.03639700 -0.01114100 0.00000000 -N 0.35725390 1.80911891 26.68052069 T 2 -0.01207900 -0.00509100 0.03040500 -0.01207900 -0.00509100 0.03040500 0.00000000 -H 12.74682073 2.47936876 25.71024712 T 2 -0.00937200 0.02885700 0.00337900 -0.00937200 0.02885700 0.00337900 0.00000000 -H 13.04313334 0.90410880 25.71531059 T 2 -0.00006400 -0.02798400 0.00042700 -0.00006400 -0.02798400 0.00042700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz deleted file mode 100644 index 9316222d9..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_2_1038_16_100-7_neb1.0.xyz +++ /dev/null @@ -1,830 +0,0 @@ -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 -Zn 1.30561418 4.93667566 23.72835974 T 1 -Zn -0.18152733 2.17578650 21.86883926 F 0 -Zn -2.08090260 8.80627885 21.31824257 T 1 -Zn 0.28002575 5.65634680 20.15755081 F 0 -Zn 2.57134128 2.67300940 19.14297867 F 0 -S 2.65266964 0.55671220 26.23794472 T 1 -S -1.92187691 6.27700186 20.84061241 F 0 -S 0.36943859 3.29366493 19.82603836 F 0 -S 1.65191722 0.80755061 22.55189896 F 0 -S 0.83099169 6.77422476 18.11475182 F 0 -S -0.66828653 3.69105160 23.60987888 T 1 -Zn -1.00245285 8.14246082 9.95082188 F 0 -Zn 1.28886259 5.15912390 16.41711807 F 0 -Zn -0.18152733 2.17578650 14.38796997 F 0 -Zn -2.01128960 8.63968372 13.69125652 F 0 -Zn 0.28002575 5.65634680 12.67668247 F 0 -Zn 2.57134128 2.67300940 11.66210937 F 0 -S 2.66075397 0.31032777 18.81146431 F 0 -S -1.92187691 6.27700186 13.35974312 F 0 -S 0.36943859 3.29366493 12.34517002 F 0 -S 1.65191722 0.80755061 15.07103062 F 0 -S 0.83099169 6.77422476 10.63388252 F 0 -S -0.63939822 3.79088783 16.08560371 F 0 -Zn 2.75925255 8.14246082 18.44626427 F 0 -Zn 5.15629694 4.69935186 24.51845297 T 1 -Zn 3.58017802 2.17578650 22.88341141 F 0 -Zn 1.66457455 8.76554380 22.28873928 T 1 -Zn 4.04173088 5.65634680 21.17212486 F 0 -Zn 6.33304644 2.67300940 20.15755081 F 0 -S 3.21675404 8.76382825 24.00231308 T 1 -S 1.83982849 6.27700186 21.85518646 F 0 -S 4.13114405 3.29366493 20.84061241 F 0 -S 5.41362238 0.80755061 23.56647301 F 0 -S 4.59269714 6.77422476 19.12932587 F 0 -S 3.09514188 3.69620615 24.62242261 T 1 -Zn 2.75925255 8.14246082 10.96539593 F 0 -Zn 5.05056810 5.15912390 17.43169022 F 0 -Zn 3.58017802 2.17578650 15.40254307 F 0 -Zn 1.75041568 8.63968372 14.70583057 F 0 -Zn 4.04173088 5.65634680 13.69125652 F 0 -Zn 6.33304644 2.67300940 12.67668247 F 0 -S 6.42245960 0.31032777 19.82603836 F 0 -S 1.83982849 6.27700186 14.37431717 F 0 -S 4.13114405 3.29366493 13.35974312 F 0 -S 5.41362238 0.80755061 16.08560371 F 0 -S 4.59269714 6.77422476 11.64845657 F 0 -S 3.12230706 3.79088783 17.10017776 F 0 -Zn 6.52095795 8.14246082 19.46083832 F 0 -Zn 8.89370719 4.69842949 25.51881894 T 1 -Zn 7.34188318 2.17578650 23.89798546 F 0 -Zn 5.45021351 8.76308347 23.36995446 T 1 -Zn 7.80343628 5.65634680 22.18669891 F 0 -Zn 10.09475231 2.67300940 21.17212486 F 0 -S 10.15570056 0.50532231 28.30590896 T 1 -S 5.60153389 6.27700186 22.86976051 F 0 -S 7.89284945 3.29366493 21.85518646 F 0 -S 9.17532825 0.80755061 24.58104706 F 0 -S 8.35440254 6.77422476 20.14389992 F 0 -S 6.84998670 3.69689463 25.67231597 T 1 -Zn 6.52095795 8.14246082 11.97996998 F 0 -Zn 8.81227303 5.15912390 18.44626427 F 0 -Zn 7.34188318 2.17578650 16.41711807 F 0 -Zn 5.51212120 8.63968372 15.72040462 F 0 -Zn 7.80343628 5.65634680 14.70583057 F 0 -Zn 10.09475231 2.67300940 13.69125652 F 0 -S 10.18416500 0.31032777 20.84061241 F 0 -S 5.60153389 6.27700186 15.38889122 F 0 -S 7.89284945 3.29366493 14.37431717 F 0 -S 9.17532825 0.80755061 17.10017776 F 0 -S 8.35440254 6.77422476 12.66303062 F 0 -S 6.88401270 3.79088783 18.11475182 F 0 -C 0.21775846 6.41092767 26.41206600 T 2 -C -0.48925109 7.69626928 26.82904632 T 2 -H -0.49916481 5.58098039 26.29182655 T 2 -H 0.97888653 6.10334705 27.15492526 T 2 -H 1.53982082 7.25330631 25.10624515 T 2 -H -1.20293117 8.02707204 26.05623259 T 2 -H 0.22697722 8.51623337 27.01245585 T 2 -H -1.04702754 7.51453842 27.76516264 T 2 -O 0.85284791 6.54266521 25.10128012 T 2 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.91487197 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.29026938 4.98188625 23.79740103 T 1 -0.00238700 0.01867600 0.00001300 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.06113899 8.79649150 21.31850058 T 1 -0.00695900 0.00418900 -0.00078800 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67356012 0.54548925 26.23907756 T 1 -0.00173800 0.00800700 -0.00030100 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66733674 3.71055128 23.62515016 T 1 0.01594200 0.00577400 -0.00186300 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.16564465 4.70730941 24.52441654 T 1 -0.01657500 -0.01839600 0.00811300 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.69720366 8.76378423 22.30579497 T 1 -0.00733600 -0.00350900 -0.00155500 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.23918392 8.81739371 24.02383197 T 1 -0.00670000 -0.01247100 -0.01303600 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.09617463 3.71639508 24.63020058 T 1 -0.00523600 0.01007800 0.00176500 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.89579946 4.70561137 25.52572429 T 1 0.00425500 -0.00851300 0.01101400 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.46266627 8.77364409 23.38313474 T 1 0.00514300 0.00795100 0.00336100 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.17920001 0.48152087 28.32558134 T 1 -0.01422200 -0.00320500 -0.01452200 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.85515099 3.69401317 25.67552656 T 1 -0.00197900 0.00258400 0.00496000 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C 0.18055498 6.45469730 26.74277590 T 2 0.01968300 0.00792700 -0.03964900 -C -0.50236719 7.74753060 27.19424373 T 2 0.02480700 -0.03435700 -0.04863400 -H -0.54911940 5.63215303 26.65914908 T 2 0.03277100 0.01408000 -0.06028700 -H 0.95542599 6.14512409 27.47158808 T 2 0.02218700 -0.00024400 -0.06885200 -H 1.43263639 7.30674332 25.40330602 T 2 0.00603200 -0.03810100 -0.05236800 -H -1.27316456 8.07205226 26.47539179 T 2 0.02744100 -0.03070200 -0.01445000 -H 0.22126629 8.57317063 27.32099839 T 2 -0.00283900 -0.04999700 -0.02307700 -H -0.99335814 7.57918801 28.17218200 T 2 0.05948600 -0.00935100 -0.06410700 -O 0.78130513 6.56948504 25.40896012 T 2 0.01885000 -0.03281800 -0.01454800 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.75040723 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.32330259 4.89755409 23.71589721 T 1 -0.00562800 0.00198100 0.01401100 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04990110 8.78609220 21.32244413 T 1 -0.00715300 0.00540900 -0.00195800 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.68072816 0.53005954 26.24868004 T 1 -0.00417700 0.01094000 -0.00436400 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66503315 3.70677168 23.63443366 T 1 -0.00151200 -0.00517400 -0.01484500 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.17326890 4.71011085 24.52572510 T 1 -0.02000300 -0.01689100 0.01070800 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.71119147 8.76692231 22.32144714 T 1 -0.01147900 -0.00169700 -0.00286600 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.26060677 8.88716948 24.02391982 T 1 -0.00653200 -0.02082600 -0.01058800 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10286972 3.71231682 24.64485439 T 1 0.01240200 -0.00225900 -0.01249300 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90337866 4.70879670 25.52995341 T 1 -0.00327000 -0.00731400 0.00826400 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.47301816 8.78164162 23.37836371 T 1 0.00199300 0.00606100 0.00017000 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.19085544 0.46529038 28.32899622 T 1 -0.01735200 -0.00433600 -0.00834600 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86236953 3.69209506 25.67554386 T 1 -0.00715600 0.01296100 0.01002100 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C 0.08056630 6.55583154 27.03638146 T 2 0.02709000 0.00621800 -0.04578300 -C -0.60731554 7.84709361 27.48961584 T 2 0.02051400 -0.03565600 -0.03811400 -H -0.64920440 5.73120890 26.96609015 T 2 0.02703300 0.01073100 -0.06184700 -H 0.85249216 6.25275590 27.77318610 T 2 0.02226700 -0.00292700 -0.05642700 -H 1.31325467 7.39775451 25.70655586 T 2 -0.01002300 -0.03292800 -0.04016500 -H -1.37642943 8.16987861 26.76817494 T 2 0.01781300 -0.02592100 -0.01930700 -H 0.11500171 8.67433061 27.61645153 T 2 -0.00263300 -0.04559500 -0.02045900 -H -1.10056444 7.68019803 28.46636268 T 2 0.05012700 -0.00029100 -0.04784200 -O 0.67399188 6.65546629 25.70794419 T 2 0.01809700 -0.02006600 -0.01009200 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.65039542 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.35702797 4.79683288 23.60770436 T 1 -0.00995500 0.00940000 0.01695300 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04379359 8.78120848 21.32477337 T 1 -0.00800800 0.00799100 0.00216800 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67986391 0.52934329 26.25704920 T 1 0.00022300 0.00367100 -0.01047800 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66560360 3.69707931 23.63809029 T 1 -0.00658400 -0.00962400 -0.02166000 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 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0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10577456 3.70078170 24.64874115 T 1 0.02715400 -0.00562900 -0.00956100 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90652118 4.70683566 25.53015406 T 1 -0.00563800 0.00042200 0.00191100 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.47760832 8.78310489 23.37368406 T 1 0.00993900 0.00645300 0.00121100 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.19597892 0.45117539 28.33123322 T 1 -0.02409200 -0.00646300 -0.00906500 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86361281 3.68977611 25.67582581 T 1 -0.00711200 0.02180400 0.01173200 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C -0.01160983 6.66852965 27.32707364 T 2 0.02224800 0.01067900 -0.03735600 -C -0.71206840 7.95251190 27.77816279 T 2 0.00844200 -0.02261800 -0.02203500 -H -0.73635157 5.83993476 27.24390486 T 2 0.01378800 0.00984300 -0.03937500 -H 0.75072338 6.36287637 28.07427642 T 2 0.01725500 0.00963500 -0.03280700 -H 1.22023843 7.52409726 26.02088107 T 2 -0.01625700 -0.02491800 -0.01947200 -H -1.47425646 8.26876112 27.04621467 T 2 0.01008200 -0.01688400 -0.00560700 -H 0.00731638 8.78236911 27.90576007 T 2 -0.01023000 -0.02760400 -0.00455600 -H -1.21224465 7.78716777 28.75099176 T 2 0.03312800 0.01172900 -0.02899300 -O 0.59017499 6.77646837 26.01262477 T 2 0.00670700 -0.01219400 0.00328600 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.59175191 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.37189025 4.76607954 23.57477545 T 1 -0.00305900 -0.00136800 -0.02029700 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04235068 8.77902632 21.32579121 T 1 -0.00482300 0.00782600 0.00265200 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67388011 0.51591630 26.26799350 T 1 0.00514700 -0.00502100 -0.00973600 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66261757 3.69856427 23.63976581 T 1 -0.01000600 -0.02152600 -0.02391100 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.17490400 4.70738414 24.52239675 T 1 -0.01222100 -0.00590300 0.00947100 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.71234938 8.78578559 22.35306842 T 1 -0.00878800 -0.01165100 -0.00812700 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.28001119 8.95115047 24.02922399 T 1 -0.02229800 -0.00103500 -0.01594800 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10631539 3.70026991 24.65184859 T 1 0.03392400 -0.01582100 -0.01099900 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90852071 4.70587091 25.52989595 T 1 -0.01018700 0.00420200 0.00296700 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.47833401 8.78275170 23.37085604 T 1 0.00766800 0.00375100 0.00045400 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.19758442 0.45228759 28.32696306 T 1 -0.02538700 -0.00186700 -0.00540300 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86484785 3.68861827 25.67576805 T 1 -0.00632100 0.02585800 0.01231000 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C -0.09685231 6.76977405 27.63095627 T 2 0.02220100 0.01133700 -0.03306900 -C -0.80618953 8.04984351 28.07854954 T 2 0.00955100 -0.01762000 -0.01283900 -H -0.81807451 5.93851298 27.54176672 T 2 0.00985900 0.00860300 -0.02925500 -H 0.66106232 6.46544563 28.38388189 T 2 0.01101700 0.01489800 -0.02137900 -H 1.13696482 7.62974272 26.33569960 T 2 -0.01931600 -0.02105100 -0.01463400 -H -1.56628719 8.36069669 27.34212846 T 2 0.00843100 -0.01231300 -0.00401500 -H -0.09050508 8.88264683 28.20727074 T 2 -0.00837300 -0.01735000 -0.00318100 -H -1.30917384 7.88507549 29.04961433 T 2 0.02304700 0.01284400 -0.01691000 -O 0.51126216 6.87958126 26.32299268 T 2 0.00385800 -0.00438200 0.00543500 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.54958094 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.37786359 4.75421669 23.55789634 T 1 -0.00250300 -0.00283900 -0.00874900 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04088464 8.77866048 21.32622650 T 1 -0.01217100 0.00562600 -0.00126300 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67440065 0.51712422 26.26686124 T 1 0.00203700 0.00235700 -0.00323500 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66053675 3.70030171 23.63962519 T 1 -0.01778800 -0.01981200 -0.02349800 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.17576478 4.70958747 24.52395143 T 1 -0.00931000 -0.00602500 0.00580400 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.71193059 8.78864938 22.35628804 T 1 -0.00902300 -0.01150400 -0.01791500 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.28074396 8.94321192 24.02748862 T 1 -0.00913900 0.00575000 -0.00371600 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10752679 3.70191274 24.65161044 T 1 0.02601000 -0.02273700 -0.00762300 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90791634 4.70791846 25.53110382 T 1 -0.00586800 -0.00138200 0.00306600 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.47864818 8.78179732 23.36878030 T 1 0.01240700 0.00737500 0.00641300 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.19897860 0.45279747 28.32523547 T 1 -0.03306900 -0.00836300 -0.01131600 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86490841 3.68947552 25.67614180 T 1 -0.00126600 0.02073400 0.01279400 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 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21.32677190 T 1 -0.00774100 0.00643200 -0.00066400 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67213501 0.50856769 26.27094330 T 1 0.00643100 -0.00881500 -0.00254500 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66071897 3.69985641 23.63768992 T 1 -0.00924500 -0.01643200 -0.01157500 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.17463593 4.71047911 24.52488311 T 1 -0.00709000 -0.00523700 0.00298600 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.71049044 8.78995132 22.35629473 T 1 -0.00871800 -0.00960100 -0.00819000 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.28272711 8.93467758 24.02598627 T 1 -0.01587400 0.00824400 -0.00854400 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10832220 3.69870366 24.65144311 T 1 0.02018900 -0.00539900 -0.00049000 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90655532 4.70861652 25.53102710 T 1 -0.00846800 -0.00110400 0.00262000 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.47998254 8.78211321 23.36665478 T 1 0.00453700 0.00455100 0.00216900 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.19961397 0.46015878 28.31925556 T 1 -0.02853500 -0.00083300 -0.00667800 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86429768 3.69054274 25.67734934 T 1 -0.00284800 0.01523700 0.00600000 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C -0.27151917 6.95692297 28.25331007 T 2 0.01599300 0.00525300 -0.02551900 -C -0.98591614 8.23410789 28.70025345 T 2 0.00602700 -0.01202100 -0.00758500 -H -0.99184393 6.12533737 28.15997924 T 2 0.00304900 0.00260300 -0.01676400 -H 0.48303443 6.65189254 29.00961048 T 2 0.01058600 0.01453800 -0.01217900 -H 0.97841415 7.80204917 26.96923375 T 2 -0.01415500 -0.01360700 -0.00966900 -H -1.74544973 8.54135627 27.96179516 T 2 0.00686600 -0.00919200 -0.00293900 -H 2.83964915 0.11880019 32.25110309 T 2 -0.00502400 -0.00608200 -0.00219400 -H -1.48954652 8.07088483 29.67097870 T 2 0.01351400 0.00934300 -0.00735300 -O 0.33688230 7.06691553 26.94861608 T 2 -0.00061000 -0.00388000 0.00068000 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.49045424 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.38798207 4.73111549 23.53245334 T 1 -0.00699500 0.00968700 -0.00198500 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04112640 8.77829596 21.32647568 T 1 -0.00824000 0.00420500 -0.00389800 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67301983 0.51488510 26.26634590 T 1 0.00329400 -0.00076100 0.00204900 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66065941 3.69889327 23.63650802 T 1 -0.00577300 -0.01314100 -0.00910900 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 12.34517002 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 15.07103062 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 10.63388252 F 0 0.00000000 0.00000000 0.00000000 -S -0.63939822 3.79088783 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.75925255 8.14246082 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.17535539 4.71079220 24.52471224 T 1 -0.00410800 -0.00299700 0.00593200 -Zn 3.58017802 2.17578650 22.88341141 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.70972391 8.79303606 22.35539617 T 1 -0.00332400 -0.00922100 -0.00758300 -Zn 4.04173088 5.65634680 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -S 3.28406647 8.91762670 24.02352657 T 1 -0.01329400 0.00829200 -0.00736300 -S 1.83982849 6.27700186 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 23.56647301 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 19.12932587 F 0 0.00000000 0.00000000 0.00000000 -S 3.10938605 3.69796115 24.65109246 T 1 0.01432300 -0.01152200 -0.00133900 -Zn 2.75925255 8.14246082 10.96539593 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.05056810 5.15912390 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 3.58017802 2.17578650 15.40254307 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.75041568 8.63968372 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 4.04173088 5.65634680 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.33304644 2.67300940 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -S 6.42245960 0.31032777 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.83982849 6.27700186 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 4.13114405 3.29366493 13.35974312 F 0 0.00000000 0.00000000 0.00000000 -S 5.41362238 0.80755061 16.08560371 F 0 0.00000000 0.00000000 0.00000000 -S 4.59269714 6.77422476 11.64845657 F 0 0.00000000 0.00000000 0.00000000 -S 3.12230706 3.79088783 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -Zn 6.52095795 8.14246082 19.46083832 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.90548301 4.70829598 25.53108997 T 1 -0.00703700 0.00190000 -0.00019800 -Zn 7.34188318 2.17578650 23.89798546 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.48221610 8.78266420 23.36477516 T 1 0.00047300 0.00407900 0.00340600 -Zn 7.80343628 5.65634680 22.18669891 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 21.17212486 F 0 0.00000000 0.00000000 0.00000000 -S 10.20065128 0.46518266 28.31516725 T 1 -0.03130800 -0.00347300 -0.00158700 -S 5.60153389 6.27700186 22.86976051 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 21.85518646 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 24.58104706 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 20.14389992 F 0 0.00000000 0.00000000 0.00000000 -S 6.86345905 3.69168214 25.67906923 T 1 0.00066700 0.00493500 -0.00172200 -Zn 6.52095795 8.14246082 11.97996998 F 0 0.00000000 0.00000000 0.00000000 -Zn 8.81227303 5.15912390 18.44626427 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.34188318 2.17578650 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn 5.51212120 8.63968372 15.72040462 F 0 0.00000000 0.00000000 0.00000000 -Zn 7.80343628 5.65634680 14.70583057 F 0 0.00000000 0.00000000 0.00000000 -Zn 10.09475231 2.67300940 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -S 10.18416500 0.31032777 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 5.60153389 6.27700186 15.38889122 F 0 0.00000000 0.00000000 0.00000000 -S 7.89284945 3.29366493 14.37431717 F 0 0.00000000 0.00000000 0.00000000 -S 9.17532825 0.80755061 17.10017776 F 0 0.00000000 0.00000000 0.00000000 -S 8.35440254 6.77422476 12.66303062 F 0 0.00000000 0.00000000 0.00000000 -S 6.88401270 3.79088783 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -C -0.36333340 7.04739218 28.57134246 T 2 0.00712000 -0.00236800 -0.02114500 -C -1.07600364 8.32449343 29.01968727 T 2 0.00719700 -0.00107100 -0.00338100 -H -1.08551969 6.21757174 28.47977745 T 2 -0.00258000 -0.00769500 -0.01316200 -H 0.39166129 6.74091209 29.32623138 T 2 0.01264800 0.01075600 -0.00593300 -H 0.89582875 7.87694361 27.29066576 T 2 0.00093000 0.00064100 -0.01605900 -H -1.83621679 8.63218506 28.28237392 T 2 0.00201200 -0.00885500 -0.00618400 -H 2.75017591 0.20869355 32.56875637 T 2 0.00153600 0.00089000 -0.00427500 -H -1.57814301 8.16444583 29.99153950 T 2 0.00928900 0.00143100 -0.00306900 -O 0.24015717 7.15585337 27.26537275 T 2 -0.01070400 -0.00984700 0.00636300 -81 -Lattice="11.285116195678711 3.727483627933816e-16 3.0437214374542236 -3.11224102973938 8.950011253356934 -3.4225735664367676 -0.0 4.580710980070946e-15 37.40434265136719" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-254.46950693 pbc="T T T" -Zn -1.00245285 8.14246082 17.43169022 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.39041684 4.72180137 23.52121436 T 1 -0.00887000 0.00847000 -0.00027000 -Zn -0.18152733 2.17578650 21.86883926 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.04325464 8.77905998 21.32657791 T 1 -0.01348200 0.00410600 -0.00342800 -Zn 0.28002575 5.65634680 20.15755081 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 19.14297867 F 0 0.00000000 0.00000000 0.00000000 -S 2.67085735 0.51488306 26.26617203 T 1 0.00542800 0.00197500 0.00366600 -S -1.92187691 6.27700186 20.84061241 F 0 0.00000000 0.00000000 0.00000000 -S 0.36943859 3.29366493 19.82603836 F 0 0.00000000 0.00000000 0.00000000 -S 1.65191722 0.80755061 22.55189896 F 0 0.00000000 0.00000000 0.00000000 -S 0.83099169 6.77422476 18.11475182 F 0 0.00000000 0.00000000 0.00000000 -S -0.66189078 3.69716008 23.63428230 T 1 -0.00036700 -0.00070400 -0.00161700 -Zn -1.00245285 8.14246082 9.95082188 F 0 0.00000000 0.00000000 0.00000000 -Zn 1.28886259 5.15912390 16.41711807 F 0 0.00000000 0.00000000 0.00000000 -Zn -0.18152733 2.17578650 14.38796997 F 0 0.00000000 0.00000000 0.00000000 -Zn -2.01128960 8.63968372 13.69125652 F 0 0.00000000 0.00000000 0.00000000 -Zn 0.28002575 5.65634680 12.67668247 F 0 0.00000000 0.00000000 0.00000000 -Zn 2.57134128 2.67300940 11.66210937 F 0 0.00000000 0.00000000 0.00000000 -S 2.66075397 0.31032777 18.81146431 F 0 0.00000000 0.00000000 0.00000000 -S -1.92187691 6.27700186 13.35974312 F 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0.00952400 0.01684100 -0.00329300 0.00952400 0.01684100 0.00000000 -67 -Lattice="13.992857933044434 -1.0492963336033189e-31 -8.568154366412587e-16 -6.996428966522217 6.996428966522217 -4.851954936981201 -0.0 4.753545088342871e-15 38.81563949584961" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-660.64273307 energy=-660.64273307 pbc="T T T" -P 8.97365856 2.10560656 19.49266434 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P -1.96066805 4.94160234 19.62611950 T 1 0.01580700 -0.01171400 0.00752700 0.01580700 -0.01171400 0.00752700 -P 11.82820249 1.91946242 22.26666523 T 1 0.01497200 0.00550100 -0.00147800 0.01497200 0.00550100 -0.00147800 -P -4.89082241 5.01919985 17.07139778 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.78866096 2.55654224 21.90585038 T 1 -0.00724800 0.00604300 -0.00845300 -0.00724800 0.00604300 -0.00845300 -P 5.01919985 4.89082241 17.06668663 F 0 0.00000000 0.00000000 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0.20429900 0.00000000 -W 2.79218221 0.07795652 15.94939804 F 0 0.00000000 0.00000000 0.00000000 0.08588700 0.14649900 -0.24854900 0.00000000 -H 6.04159894 3.81960291 27.77110245 T 2 0.00919100 0.00260900 -0.00789400 0.00919100 0.00260900 -0.00789400 0.00000000 -H 7.54854116 3.61331725 27.98793277 T 2 0.00909700 -0.00570800 0.00565200 0.00909700 -0.00570800 0.00565200 0.00000000 -O 6.91026497 4.04212272 27.39062611 T 2 -0.01582500 -0.01270100 -0.01196500 -0.01582500 -0.01270100 -0.01196500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz deleted file mode 100644 index 80298eef7..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_id_72_8324_3_2-1-1-3.xyz +++ /dev/null @@ -1,690 +0,0 @@ -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-386.52117963 energy=-386.52117963 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-386.50482209 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 -0.05299800 0.31836900 -0.06356700 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.11077400 -0.11978700 -0.26836800 0.00000000 -Ti 8.96503838 1.30545009 22.59889837 T 1 -0.00359000 -0.00437700 -0.00190700 -0.00359000 -0.00437700 -0.00190700 0.00000000 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 -0.05501100 0.06919700 0.08282600 0.00000000 -Ti 4.72928476 1.30535078 22.59885102 T 1 0.00434000 0.00115300 -0.00429500 0.00434000 0.00115300 -0.00429500 0.00000000 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.05493800 0.06711500 0.07897000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 -0.11496700 -0.12024500 -0.27162500 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.06014200 0.31787100 -0.07224400 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 -0.08403900 -0.49459600 -0.35983600 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.09420800 0.27688200 0.55008000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.09114900 -0.18680800 -0.25446000 0.00000000 -Ti 11.44644882 5.55966476 20.73688392 T 1 0.01119300 0.00157600 0.00682400 0.01119300 0.00157600 0.00682400 0.00000000 -Ti 2.24490377 5.56145360 20.73603061 T 1 -0.00655800 0.00508300 0.00653300 -0.00655800 0.00508300 0.00653300 0.00000000 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 -0.09076200 -0.18857200 -0.25382400 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.08349300 -0.49544600 -0.35935400 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 -0.09122300 0.27956100 0.55161900 0.00000000 -Ti 5.35654437 3.72513282 20.69277175 T 1 -0.00566000 -0.01925900 -0.00116100 -0.00566000 -0.01925900 -0.00116100 0.00000000 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.09862800 -0.10157200 -0.09918000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 -0.13498400 0.57151400 1.32511200 0.00000000 -Ti 11.88490414 6.18557426 17.77267893 T 1 0.00446800 0.00286400 0.01424800 0.00446800 0.00286400 0.01424800 0.00000000 -Ti 0.00811836 3.30633901 21.64509257 T 1 -0.00404100 0.00178900 -0.02329300 -0.00404100 0.00178900 -0.02329300 0.00000000 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00062100 -0.08715600 0.44641900 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00314400 -0.40878800 -0.01389100 0.00000000 -Ti 6.84778826 5.45834425 18.51878530 T 1 -0.00141600 -0.00566300 0.00446000 -0.00141600 -0.00566300 0.00446000 0.00000000 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.13420700 0.57343600 1.32559100 0.00000000 -Ti 1.80998823 6.18540950 17.77355748 T 1 -0.00695500 0.00386000 0.02102200 -0.00695500 0.00386000 0.02102200 0.00000000 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 -0.09749700 -0.10008000 -0.10203900 0.00000000 -Ti 8.35233846 3.72843582 20.69979800 T 1 -0.00639800 -0.01982900 -0.00257200 -0.00639800 -0.01982900 -0.00257200 0.00000000 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 -0.00769200 0.00188800 0.30140500 0.00000000 -Ti 1.69867932 0.50615819 21.11013419 T 1 -0.02371600 -0.01786300 0.00598300 -0.02371600 -0.01786300 0.00598300 0.00000000 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 -0.31039800 -0.21837200 0.04464300 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 -1.01646200 1.15655700 1.21525800 0.00000000 -Ti 13.69124827 7.70045347 19.22880099 T 1 0.02562400 0.00770100 0.01204400 0.02562400 0.00770100 0.01204400 0.00000000 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00032800 0.04380200 -0.51294800 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00167300 0.36566000 -0.37251500 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00531900 -0.11953800 0.08328100 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.31044600 -0.22165200 0.03595200 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 1.02557000 1.15892400 1.21879900 0.00000000 -Ti 11.99505499 0.50586368 21.11075001 T 1 0.01854300 -0.01779200 0.00961300 0.01854300 -0.01779200 0.00961300 0.00000000 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00760400 0.00113000 0.30044300 0.00000000 -Ga 2.93390691 3.23705997 22.08325566 T 1 -0.00140100 -0.00521100 -0.00130700 -0.00140100 -0.00521100 -0.00130700 0.00000000 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.08148500 -0.01221500 -0.09682700 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.27207100 -0.39493400 -0.51604100 0.00000000 -Ga 9.48323591 5.31242292 18.89198562 T 1 -0.00255700 0.00330700 -0.00947900 -0.00255700 0.00330700 -0.00947900 0.00000000 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00150400 0.37344100 0.00614500 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 -0.00094900 0.03908900 -0.40361600 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 -0.00016900 0.12114400 0.80989600 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 -0.00006600 0.04143800 -0.04761400 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 -0.27349700 -0.39112100 -0.51302200 0.00000000 -Ga 4.21241419 5.31168686 18.89282511 T 1 -0.00565100 0.00111100 -0.00489600 -0.00565100 0.00111100 -0.00489600 0.00000000 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 -0.08178900 -0.01192500 -0.09764500 0.00000000 -Ga 10.77364252 3.22644384 22.08391463 T 1 -0.00849300 -0.00554200 -0.00410200 -0.00849300 -0.00554200 -0.00410200 0.00000000 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 -0.41911900 -0.36099700 -0.85629400 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 -0.18742200 -0.30328900 -0.28647900 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.01420100 0.03799000 -0.14719500 0.00000000 -Sb 10.99669386 8.23457676 19.89199159 T 1 -0.02168300 0.00719300 0.01482200 -0.02168300 0.00719300 0.01482200 0.00000000 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00017800 -0.29091300 -0.42883900 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00126000 -0.26220100 -0.35067100 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 -0.00043500 -0.18133200 -0.40305400 0.00000000 -Sb 6.84641889 8.33653478 19.27990997 T 1 0.00555800 0.00514500 0.00073100 0.00555800 0.00514500 0.00073100 0.00000000 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 -0.01351900 0.03922100 -0.14790500 0.00000000 -Sb 2.69810877 8.23697880 19.89179042 T 1 0.00252300 -0.00493100 0.01334800 0.00252300 -0.00493100 0.01334800 0.00000000 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.19584500 -0.31327100 -0.28683900 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.41663500 -0.35697800 -0.86269000 0.00000000 -H 0.82526722 2.58288188 24.03749174 T 2 -0.01295400 -0.01185000 -0.00304400 -0.01295400 -0.01185000 -0.00304400 0.00000000 -H 12.94897001 2.50314844 24.02628354 T 2 0.00192300 -0.00867000 0.00561700 0.00192300 -0.00867000 0.00561700 0.00000000 -O 0.01340406 3.10810195 23.84945967 T 2 0.00447400 -0.03223800 0.01295700 0.00447400 -0.03223800 0.01295700 0.00000000 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.48861416 energy=-386.48861416 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.96281720 1.30381441 22.59902993 T 1 -0.00125100 -0.00787000 0.00605100 -0.00125100 -0.00787000 0.00605100 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.72677660 1.30271312 22.59933483 T 1 0.00214600 -0.00865900 0.00813400 0.00214600 -0.00865900 0.00813400 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45139783 5.55700231 20.74796925 T 1 -0.00961100 0.00028900 -0.01182000 -0.00961100 0.00028900 -0.01182000 -Ti 2.23948351 5.55600232 20.74978781 T 1 0.00951100 -0.00480000 -0.00927500 0.00951100 -0.00480000 -0.00927500 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.34632779 3.72558958 20.69894554 T 1 -0.00239500 -0.00244000 -0.00464100 -0.00239500 -0.00244000 -0.00464100 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88572697 6.19003584 17.78081873 T 1 -0.00473700 0.00036400 -0.00924100 -0.00473700 0.00036400 -0.00924100 -Ti 0.00177860 3.31464954 21.65730342 T 1 -0.00179700 0.00515600 0.01079700 -0.00179700 0.00515600 0.01079700 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84563961 5.45321769 18.52500525 T 1 -0.00250400 -0.00029200 -0.00927900 -0.00250400 -0.00029200 -0.00927900 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80472443 6.18908015 17.77900038 T 1 0.00860800 -0.00037400 -0.01105600 0.00860800 -0.00037400 -0.01105600 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.34588789 3.72528987 20.69950901 T 1 0.00280000 -0.00059100 -0.00647000 0.00280000 -0.00059100 -0.00647000 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.69283510 0.50073130 21.11676655 T 1 0.00051900 0.00105800 0.00500300 0.00051900 0.00105800 0.00500300 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69266430 7.70650184 19.25137662 T 1 -0.00930700 0.00159800 0.01160800 -0.00930700 0.00159800 0.01160800 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99920862 0.50017315 21.11799457 T 1 0.00449400 0.00676000 -0.00320500 0.00449400 0.00676000 -0.00320500 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.91748614 3.22393998 22.08798040 T 1 -0.00783500 0.00254000 0.00530400 -0.00783500 0.00254000 0.00530400 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48459881 5.31477638 18.89602789 T 1 -0.00459500 -0.00967000 0.00007700 -0.00459500 -0.00967000 0.00007700 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20547861 5.31501932 18.89711847 T 1 0.01036200 -0.00553400 -0.00549500 0.01036200 -0.00553400 -0.00549500 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.77466006 3.22454817 22.08869372 T 1 0.00775200 -0.00391500 -0.00246000 0.00775200 -0.00391500 -0.00246000 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98830365 8.23208031 19.89994341 T 1 0.00536800 0.00366000 -0.00733600 0.00536800 0.00366000 -0.00733600 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84482277 8.33315754 19.28256297 T 1 0.00557500 -0.00527700 0.00301800 0.00557500 -0.00527700 0.00301800 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70278683 8.22879227 19.89834956 T 1 0.00321200 0.01089700 -0.00764200 0.00321200 0.01089700 -0.00764200 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.80324298 3.05376678 24.27140717 T 2 0.02475900 -0.02189500 -0.06723200 0.02475900 -0.02189500 -0.06723200 -H 12.92133488 3.01929176 24.28060341 T 2 -0.03573700 -0.02464100 -0.06463100 -0.03573700 -0.02464100 -0.06463100 -O 0.00397376 3.47035889 23.88593667 T 2 0.00919800 0.00176400 0.00775500 0.00919800 0.00176400 0.00775500 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.34967432 energy=-386.34967432 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.96908491 1.30155869 22.59869388 T 1 0.00064700 -0.00220200 0.00134300 0.00064700 -0.00220200 0.00134300 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.72283995 1.30212184 22.59892084 T 1 -0.00042700 -0.00509400 -0.00150200 -0.00042700 -0.00509400 -0.00150200 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45168542 5.55130353 20.75608751 T 1 -0.00678400 0.01076900 -0.00172500 -0.00678400 0.01076900 -0.00172500 -Ti 2.23976406 5.55134504 20.75718373 T 1 0.00615000 0.00915300 -0.00080600 0.00615000 0.00915300 -0.00080600 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.33817533 3.72409012 20.70490725 T 1 -0.00134200 0.00160500 -0.00222800 -0.00134200 0.00160500 -0.00222800 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88720845 6.18756532 17.78034315 T 1 0.00019700 -0.00543200 -0.00620000 0.00019700 -0.00543200 -0.00620000 -Ti 0.00229985 3.30076885 21.72963223 T 1 0.00099300 -0.02740600 0.00809700 0.00099300 -0.02740600 0.00809700 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84583376 5.45165539 18.52668589 T 1 -0.00056900 0.00189500 -0.00269100 -0.00056900 0.00189500 -0.00269100 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80439777 6.18834744 17.78033955 T 1 0.00272300 -0.00897300 -0.01089500 0.00272300 -0.00897300 -0.01089500 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.35423414 3.72374850 20.70552253 T 1 0.00227900 0.00307000 -0.00420100 0.00227900 0.00307000 -0.00420100 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.69173643 0.49979233 21.11964458 T 1 0.00050400 0.00417700 0.00017200 0.00050400 0.00417700 0.00017200 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69322139 7.71009545 19.25588365 T 1 -0.01062200 0.00205800 0.01148400 -0.01062200 0.00205800 0.01148400 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00074940 0.49958381 21.11973439 T 1 0.00067500 0.00491100 0.00436200 0.00067500 0.00491100 0.00436200 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.89468595 3.22050872 22.10328416 T 1 0.00873000 0.00419800 -0.00508300 0.00873000 0.00419800 -0.00508300 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48693092 5.31377376 18.89776679 T 1 -0.00608300 -0.00817300 0.00408300 -0.00608300 -0.00817300 0.00408300 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20436142 5.31431811 18.89833515 T 1 0.00660800 -0.00882000 -0.00418600 0.00660800 -0.00882000 -0.00418600 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.79763118 3.21804314 22.10201056 T 1 -0.00730700 0.00447400 -0.00196900 -0.00730700 0.00447400 -0.00196900 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98699178 8.22422660 19.89730244 T 1 0.00887900 0.00368800 -0.00067600 0.00887900 0.00368800 -0.00067600 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84640479 8.33686936 19.28408832 T 1 -0.00348300 -0.00544900 -0.00499200 -0.00348300 -0.00544900 -0.00499200 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70383586 8.22392560 19.89695221 T 1 0.00892300 0.00914900 0.00575600 0.00892300 0.00914900 0.00575600 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.80237381 3.29418060 24.63634892 T 2 0.03106900 -0.02457200 -0.18126900 0.03106900 -0.02457200 -0.18126900 -H 12.93419068 3.24802654 24.65268579 T 2 -0.04657400 -0.02558000 -0.17436300 -0.04657400 -0.02558000 -0.17436300 -O 0.00757351 3.57120510 24.13882452 T 2 0.00794800 0.00256400 -0.22929700 0.00794800 0.00256400 -0.22929700 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-386.13490757 energy=-386.13490757 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.97184079 1.30180336 22.59838818 T 1 0.00022000 -0.00715000 0.00051300 0.00022000 -0.00715000 0.00051300 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.71992369 1.30086752 22.59847240 T 1 -0.00195300 -0.00457200 -0.00040000 -0.00195300 -0.00457200 -0.00040000 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45211767 5.55051503 20.75995031 T 1 -0.00151000 0.00146300 -0.00681300 -0.00151000 0.00146300 -0.00681300 -Ti 2.23975091 5.55031032 20.76108774 T 1 0.00125600 -0.00292900 -0.00453000 0.00125600 -0.00292900 -0.00453000 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.33495317 3.72353490 20.70663447 T 1 -0.01169900 0.00381500 0.00124800 -0.01169900 0.00381500 0.00124800 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88698009 6.18676262 17.77889411 T 1 0.00099400 -0.00028200 -0.00109700 0.00099400 -0.00028200 -0.00109700 -Ti 0.00316218 3.30311234 21.70168265 T 1 -0.00140800 -0.01944500 0.03134600 -0.00140800 -0.01944500 0.03134600 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84602288 5.45280010 18.52670894 T 1 -0.00130900 -0.00136900 -0.00935800 -0.00130900 -0.00136900 -0.00935800 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80470064 6.18726502 17.77860712 T 1 -0.00152500 -0.00400200 -0.00448200 -0.00152500 -0.00400200 -0.00448200 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.35794344 3.72359294 20.70726760 T 1 0.00967200 0.00302700 0.00088000 0.00967200 0.00302700 0.00088000 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.69001126 0.49731250 21.11799445 T 1 0.00204500 -0.00139200 0.00866200 0.00204500 -0.00139200 0.00866200 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69238319 7.71166426 19.26031970 T 1 -0.00756800 0.00219200 0.00001700 -0.00756800 0.00219200 0.00001700 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00250997 0.49700021 21.11823875 T 1 -0.00053800 -0.00120200 0.00566100 -0.00053800 -0.00120200 0.00566100 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.87789073 3.21255191 22.11101636 T 1 0.01074700 0.00252000 -0.00224300 0.01074700 0.00252000 -0.00224300 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48623851 5.31435256 18.89845728 T 1 0.00525200 -0.00893200 -0.00204900 0.00525200 -0.00893200 -0.00204900 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20505432 5.31440755 18.89773064 T 1 0.00021300 -0.00859100 0.00830600 0.00021300 -0.00859100 0.00830600 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.81458146 3.21146227 22.11089072 T 1 -0.00401800 0.00295700 -0.00556100 -0.00401800 0.00295700 -0.00556100 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98610002 8.22311393 19.89545161 T 1 0.00405100 0.00114900 0.00121400 0.00405100 0.00114900 0.00121400 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84622758 8.33610247 19.28370338 T 1 -0.00038100 -0.00051400 0.00059900 -0.00038100 -0.00051400 0.00059900 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70442799 8.22230862 19.89633447 T 1 0.00660300 0.01062400 -0.00199200 0.00660300 0.01062400 -0.00199200 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.80322271 3.31374788 24.97352560 T 2 0.00637300 -0.01518900 -0.16710500 0.00637300 -0.01518900 -0.16710500 -H 12.94718312 3.26050233 24.99401282 T 2 -0.01391400 -0.01311700 -0.16486400 -0.01391400 -0.01311700 -0.16486400 -O 0.01128638 3.60240054 24.47976240 T 2 -0.00132600 -0.00209700 -0.23676400 -0.00132600 -0.00209700 -0.23676400 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.9790677 energy=-385.9790677 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.97601417 1.30240419 22.59831572 T 1 -0.00646000 -0.00504700 0.00321300 -0.00646000 -0.00504700 0.00321300 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.71601599 1.30061573 22.59836923 T 1 0.00327300 -0.00105000 0.00270400 0.00327300 -0.00105000 0.00270400 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45452750 5.54952288 20.76346535 T 1 -0.00163600 0.00263300 -0.00191600 -0.00163600 0.00263300 -0.00191600 -Ti 2.23782467 5.54795152 20.76436504 T 1 0.00018800 0.00513400 -0.00204500 0.00018800 0.00513400 -0.00204500 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.33259877 3.72353981 20.70695784 T 1 -0.00147500 -0.00140700 0.00497800 -0.00147500 -0.00140700 0.00497800 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88802185 6.18652103 17.77663617 T 1 0.00026700 0.00033600 -0.00375700 0.00026700 0.00033600 -0.00375700 -Ti 0.00266950 3.31864271 21.65092989 T 1 -0.00150200 -0.00398900 0.01207900 -0.00150200 -0.00398900 0.01207900 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84606418 5.45304784 18.52670787 T 1 -0.00245200 -0.00297800 -0.00099200 -0.00245200 -0.00297800 -0.00099200 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80334067 6.18675351 17.77588908 T 1 0.00117900 -0.00195000 -0.00478400 0.00117900 -0.00195000 -0.00478400 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.35946913 3.72333299 20.70790886 T 1 0.00259700 -0.00149300 0.00280900 0.00259700 -0.00149300 0.00280900 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.68877102 0.49308180 21.11692422 T 1 0.00144800 -0.00086600 0.00066200 0.00144800 -0.00086600 0.00066200 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69229257 7.71125555 19.26320811 T 1 -0.00296900 0.00034300 0.00473400 -0.00296900 0.00034300 0.00473400 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00364165 0.49257912 21.11714388 T 1 -0.00023000 0.00176000 0.00142400 -0.00023000 0.00176000 0.00142400 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.86891423 3.20940317 22.11540279 T 1 0.01151400 0.00135200 0.00197200 0.01151400 0.00135200 0.00197200 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48717507 5.31373310 18.89835268 T 1 0.00141900 -0.00543700 0.00825300 0.00141900 -0.00543700 0.00825300 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20382660 5.31426700 18.89830142 T 1 0.00126200 -0.00347800 0.00782300 0.00126200 -0.00347800 0.00782300 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.82424973 3.20910958 22.11591751 T 1 -0.01240700 0.00075700 -0.00096300 -0.01240700 0.00075700 -0.00096300 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98548499 8.22129106 19.89487761 T 1 0.00261100 0.00360900 0.00347000 0.00261100 0.00360900 0.00347000 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84618123 8.33893354 19.28165037 T 1 0.00203200 0.00148800 -0.00018400 0.00203200 0.00148800 -0.00018400 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70476588 8.22029342 19.89452807 T 1 0.00664700 0.00822100 0.00250000 0.00664700 0.00822100 0.00250000 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.80682163 3.31812441 25.30205586 T 2 -0.00986400 -0.01254000 -0.10525200 -0.00986400 -0.01254000 -0.10525200 -H 12.95620015 3.26011297 25.32282748 T 2 0.01685900 -0.00326800 -0.11092100 0.01685900 -0.00326800 -0.11092100 -O 0.01538978 3.65015046 24.83764054 T 2 -0.01063800 0.00197300 -0.12376900 -0.01063800 0.00197300 -0.12376900 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.88928982 energy=-385.88928982 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.97809064 1.30251033 22.59818219 T 1 -0.00257300 -0.00305000 0.00375100 -0.00257300 -0.00305000 0.00375100 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.71367936 1.30181312 22.59837918 T 1 0.00305300 -0.00368100 0.00283300 0.00305300 -0.00368100 0.00283300 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45769785 5.54963637 20.76660252 T 1 0.00051100 -0.00092600 -0.00159800 0.00051100 -0.00092600 -0.00159800 -Ti 2.23421308 5.54823637 20.76760940 T 1 0.00067600 0.00117200 -0.00116300 0.00067600 0.00117200 -0.00116300 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.33126740 3.72333186 20.70807198 T 1 -0.00358800 0.00042500 0.00246600 -0.00358800 0.00042500 0.00246600 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88824919 6.18776056 17.77522098 T 1 0.00270100 -0.00027000 -0.00083700 0.00270100 -0.00027000 -0.00083700 -Ti 0.00101252 3.33232013 21.61877888 T 1 -0.00053800 -0.00402700 0.00564500 -0.00053800 -0.00402700 0.00564500 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84635305 5.45281027 18.52738623 T 1 -0.00423900 -0.00181600 -0.00260100 -0.00423900 -0.00181600 -0.00260100 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80280456 6.18758154 17.77406436 T 1 0.00036000 -0.00195600 -0.00167800 0.00036000 -0.00195600 -0.00167800 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.35970959 3.72289918 20.70798261 T 1 0.00546400 0.00191900 0.00128500 0.00546400 0.00191900 0.00128500 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.68823835 0.49062726 21.11601272 T 1 0.00072500 -0.00246800 0.00516300 0.00072500 -0.00246800 0.00516300 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69277625 7.71097446 19.26580715 T 1 -0.00696500 0.00143700 0.00056300 -0.00696500 0.00143700 0.00056300 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00415462 0.49041508 21.11601560 T 1 0.00011400 -0.00127800 0.00594900 0.00011400 -0.00127800 0.00594900 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.86030497 3.20954501 22.11841098 T 1 0.00415200 0.00192200 0.00489500 0.00415200 0.00192200 0.00489500 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48865949 5.31416275 18.89882677 T 1 0.00396800 -0.00062800 0.00669700 0.00396800 -0.00062800 0.00669700 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20292676 5.31454264 18.89873784 T 1 0.00132700 -0.00143400 0.00839600 0.00132700 -0.00143400 0.00839600 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.83151152 3.21035591 22.11880779 T 1 -0.00365900 0.00336400 0.00025300 -0.00365900 0.00336400 0.00025300 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98503535 8.22085117 19.89483567 T 1 0.00501100 -0.00049300 -0.00210300 0.00501100 -0.00049300 -0.00210300 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84626330 8.34015449 19.28151137 T 1 -0.00041200 -0.00273100 -0.00066400 -0.00041200 -0.00273100 -0.00066400 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70652275 8.21933990 19.89431127 T 1 0.00501800 0.00225800 -0.00089500 0.00501800 0.00225800 -0.00089500 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.80892259 3.34619649 25.63032449 T 2 -0.01809900 -0.00546200 -0.06448000 -0.01809900 -0.00546200 -0.06448000 -H 12.96184568 3.28129354 25.64421894 T 2 0.02268300 0.00127500 -0.06581100 0.02268300 0.00127500 -0.06581100 -O 0.01770110 3.73126229 25.20981421 T 2 -0.00387900 -0.00468500 -0.05530500 -0.00387900 -0.00468500 -0.05530500 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.84009679 energy=-385.84009679 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.98091509 1.30280959 22.59921504 T 1 -0.00509000 -0.00537400 -0.00054400 -0.00509000 -0.00537400 -0.00054400 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.70968310 1.30218966 22.59977481 T 1 0.00286300 -0.00509800 -0.00313400 0.00286300 -0.00509800 -0.00313400 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.45979607 5.55040493 20.77009987 T 1 0.00233500 -0.00452900 -0.00323100 0.00233500 -0.00452900 -0.00323100 -Ti 2.23172320 5.54872387 20.77208068 T 1 -0.00269300 -0.00354500 -0.00382500 -0.00269300 -0.00354500 -0.00382500 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.32937146 3.72397316 20.70917684 T 1 -0.00127200 -0.00341400 0.00394400 -0.00127200 -0.00341400 0.00394400 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88853046 6.18792197 17.77470579 T 1 0.00113000 0.00000500 -0.00314500 0.00113000 0.00000500 -0.00314500 -Ti -0.00000357 3.34169254 21.60125478 T 1 0.00008200 -0.00703900 0.00405700 0.00008200 -0.00703900 0.00405700 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84571633 5.45287240 18.52810545 T 1 -0.00186900 -0.00294300 -0.00287000 -0.00186900 -0.00294300 -0.00287000 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80241499 6.18674869 17.77274184 T 1 0.00107200 0.00130400 -0.00161800 0.00107200 0.00130400 -0.00161800 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.36116815 3.72355721 20.70855987 T 1 0.00187400 -0.00272800 0.00300200 0.00187400 -0.00272800 0.00300200 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.68816151 0.48942190 21.11597437 T 1 -0.00026300 -0.00005600 0.00569100 -0.00026300 -0.00005600 0.00569100 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69312688 7.71054599 19.26909395 T 1 -0.00949200 0.00023200 -0.00272000 -0.00949200 0.00023200 -0.00272000 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00440957 0.48919453 21.11556045 T 1 0.00151000 0.00108600 0.00661500 0.00151000 0.00108600 0.00661500 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.85367784 3.21232767 22.12325512 T 1 0.00645800 -0.00486200 0.00075300 0.00645800 -0.00486200 0.00075300 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48863555 5.31522712 18.89991730 T 1 0.00567200 -0.00048800 0.00547800 0.00567200 -0.00048800 0.00547800 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20206431 5.31590220 18.90102670 T 1 0.00122600 0.00531200 -0.00153600 0.00122600 0.00531200 -0.00153600 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.83634301 3.21209825 22.12182266 T 1 -0.00499100 0.00208400 -0.00133600 -0.00499100 0.00208400 -0.00133600 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98529563 8.22120458 19.89465947 T 1 0.00507600 -0.00255500 0.00159600 0.00507600 -0.00255500 0.00159600 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84563869 8.34116279 19.28125938 T 1 0.00469100 0.00096400 0.00126500 0.00469100 0.00096400 0.00126500 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70674395 8.21831593 19.89447407 T 1 0.00662400 0.00556800 -0.00083900 0.00662400 0.00556800 -0.00083900 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.81052958 3.40579499 25.95065004 T 2 -0.01796800 -0.00504500 -0.03497800 -0.01796800 -0.00504500 -0.03497800 -H 12.96551670 3.33586160 25.95447386 T 2 0.01837100 -0.00180100 -0.03288200 0.01837100 -0.00180100 -0.03288200 -O 0.01873153 3.85727088 25.60523076 T 2 -0.00104500 -0.00648900 -0.03123500 -0.00104500 -0.00648900 -0.03123500 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.81157568 energy=-385.81157568 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.98372013 1.30262040 22.59949298 T 1 -0.00536100 -0.00927800 0.00245000 -0.00536100 -0.00927800 0.00245000 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.70719651 1.30137247 22.59960974 T 1 0.00177300 -0.00773000 0.00352200 0.00177300 -0.00773000 0.00352200 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.46263769 5.54955139 20.77323350 T 1 0.00034300 -0.00716200 -0.00169600 0.00034300 -0.00716200 -0.00169600 -Ti 2.22931838 5.54773605 20.77500139 T 1 -0.00144900 -0.00951600 -0.00003700 -0.00144900 -0.00951600 -0.00003700 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.32679982 3.72373953 20.71094986 T 1 -0.00139100 -0.00011600 0.00450800 -0.00139100 -0.00011600 0.00450800 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.89009403 6.18816689 17.77389386 T 1 -0.00517300 -0.00296400 -0.00769700 -0.00517300 -0.00296400 -0.00769700 -Ti -0.00078299 3.34528696 21.59213657 T 1 0.00121900 -0.00807800 0.00049300 0.00121900 -0.00807800 0.00049300 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84598335 5.45265943 18.52804878 T 1 -0.00329700 0.00050200 -0.00130000 -0.00329700 0.00050200 -0.00130000 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80105987 6.18798828 17.77262137 T 1 0.00729800 -0.00585000 -0.00817900 0.00729800 -0.00585000 -0.00817900 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.36240397 3.72301760 20.71009252 T 1 0.00398200 -0.00026800 0.00120900 0.00398200 -0.00026800 0.00120900 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.68727594 0.48887683 21.11696514 T 1 0.00710700 0.00005900 0.00401500 0.00710700 0.00005900 0.00401500 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69325258 7.70955434 19.26921896 T 1 -0.00921500 0.00483100 0.00490900 -0.00921500 0.00483100 0.00490900 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00519161 0.48874220 21.11693257 T 1 -0.00210800 0.00491000 -0.00532900 -0.00210800 0.00491000 -0.00532900 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.84838123 3.21110041 22.12611663 T 1 -0.00230500 -0.00117800 -0.00237500 -0.00230500 -0.00117800 -0.00237500 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48983017 5.31723726 18.90233907 T 1 0.00228100 -0.00103800 0.00273800 0.00228100 -0.00103800 0.00273800 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20108351 5.31742005 18.90232817 T 1 0.00226500 0.00333800 -0.00249900 0.00226500 0.00333800 -0.00249900 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.84157759 3.21155728 22.12461317 T 1 0.00366700 0.00457400 -0.00110200 0.00366700 0.00457400 -0.00110200 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98604363 8.21946078 19.89375577 T 1 -0.00447300 -0.00447400 0.00866300 -0.00447300 -0.00447400 0.00866300 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84572093 8.34270735 19.28052257 T 1 0.00370700 -0.00062100 0.00042400 0.00370700 -0.00062100 0.00042400 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70697644 8.21614002 19.89493503 T 1 0.01163100 0.01462600 -0.00572600 0.01163100 0.01462600 -0.00572600 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.81039443 3.50408801 26.26232271 T 2 -0.01133400 -0.00659900 -0.01783100 -0.01133400 -0.00659900 -0.01783100 -H 12.96695091 3.43014456 26.26102331 T 2 0.01535000 -0.00115200 -0.01858000 0.01535000 -0.00115200 -0.01858000 -O 0.01644325 4.01132796 26.01408922 T 2 -0.00326000 -0.00590600 -0.02286100 -0.00326000 -0.00590600 -0.02286100 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-385.7930393 energy=-385.7930393 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.98427543 1.30226426 22.60032274 T 1 -0.00035500 -0.00757500 -0.00162300 -0.00035500 -0.00757500 -0.00162300 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.70698126 1.30136122 22.60011974 T 1 -0.00108600 -0.00881500 0.00136200 -0.00108600 -0.00881500 0.00136200 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.46403634 5.54919675 20.77549668 T 1 0.00167700 -0.00438000 -0.00152300 0.00167700 -0.00438000 -0.00152300 -Ti 2.22777115 5.54887388 20.77644508 T 1 -0.00389600 -0.01008500 0.00220700 -0.00389600 -0.01008500 0.00220700 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.32696666 3.72345449 20.71188170 T 1 -0.00536100 0.00036100 0.00432200 -0.00536100 0.00036100 0.00432200 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.88960686 6.18757518 17.77340830 T 1 0.00037700 0.00101400 -0.00439100 0.00037700 0.00101400 -0.00439100 -Ti -0.00118835 3.34665627 21.58733332 T 1 0.00228300 -0.00681800 0.00174300 0.00228300 -0.00681800 0.00174300 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84625801 5.45243025 18.52825925 T 1 -0.00915600 0.00218300 -0.00412300 -0.00915600 0.00218300 -0.00412300 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.80106963 6.18733253 17.77200427 T 1 0.00279700 0.00027900 -0.00427700 0.00279700 0.00027900 -0.00427700 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.36278522 3.72296172 20.71070915 T 1 0.00906600 -0.00081300 0.00328400 0.00906600 -0.00081300 0.00328400 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.68728407 0.48947832 21.11669214 T 1 0.00486500 -0.00506800 0.00694700 0.00486500 -0.00506800 0.00694700 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.69285894 7.70991481 19.27097829 T 1 -0.00837100 -0.00008000 -0.00213600 -0.00837100 -0.00008000 -0.00213600 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 12.00468144 0.48946105 21.11683961 T 1 0.00150900 -0.00243000 0.00199000 0.00150900 -0.00243000 0.00199000 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.84714964 3.21199735 22.12700926 T 1 -0.00396300 -0.00398700 0.00151400 -0.00396300 -0.00398700 0.00151400 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.48916173 5.31779516 18.90296993 T 1 0.01294900 -0.00060100 0.00206600 0.01294900 -0.00060100 0.00206600 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.20068132 5.31820213 18.90392352 T 1 0.00237100 0.00473400 -0.00850800 0.00237100 0.00473400 -0.00850800 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 10.84461458 3.21184568 22.12673238 T 1 0.00587100 0.00217500 0.00042200 0.00587100 0.00217500 0.00042200 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 10.98520172 8.21851849 19.89409764 T 1 0.00039300 -0.00302100 0.00223800 0.00039300 -0.00302100 0.00223800 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.84602088 8.34251164 19.28049574 T 1 -0.00002400 0.00370500 0.00068400 -0.00002400 0.00370500 0.00068400 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.70641097 8.21684891 19.89466460 T 1 0.01062700 0.01252200 -0.00681700 0.01062700 0.01252200 -0.00681700 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 0.81173755 3.61847858 26.59119513 T 2 -0.00751000 -0.00612700 -0.01295000 -0.00751000 -0.00612700 -0.01295000 -H 12.96891376 3.54828137 26.58236759 T 2 0.01085600 -0.00202300 -0.01213800 0.01085600 -0.00202300 -0.01213800 -O 0.01871626 4.15857820 26.42313965 T 2 -0.00488800 0.00133600 -0.00303900 -0.00488800 0.00133600 -0.00303900 -67 -Lattice="13.692615509033203 0.0 8.384309041584593e-16 -5.430752270716539e-16 8.869091987609863 -3.539682149887085 0.0 0.0 38.197410583496094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-385.78440263 energy=-385.78440263 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-385.77010519 pbc="T T T" -Ti 2.28210258 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 -0.08329600 0.31740700 0.01216900 0.00000000 -Ti 2.28210258 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 0.10621300 -0.11227900 -0.26891300 0.00000000 -Ti 8.97772198 1.30749524 22.59823350 T 1 0.02226200 0.00109300 -0.00698900 0.02226200 0.00109300 -0.00698900 0.00000000 -Ti 9.12841034 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 -0.04883600 0.06188300 0.11192900 0.00000000 -Ti 4.71697194 1.30926155 22.59824569 T 1 -0.01343700 -0.00271900 -0.01098600 -0.01343700 -0.00271900 -0.01098600 0.00000000 -Ti 4.56420517 5.58516407 16.16880798 F 0 0.00000000 0.00000000 0.00000000 0.05018200 0.06056200 0.10404300 0.00000000 -Ti 11.41051292 7.80243731 12.89654922 F 0 0.00000000 0.00000000 0.00000000 -0.10411100 -0.11214800 -0.26695200 0.00000000 -Ti 11.41051292 3.36789131 19.44106674 F 0 0.00000000 0.00000000 0.00000000 0.08744200 0.31250900 0.00474000 0.00000000 -Ti 4.56420517 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 -0.08187400 -0.49341100 -0.36217500 0.00000000 -Ti 4.56420517 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 0.10324300 0.26896900 0.54999400 0.00000000 -Ti 11.41051292 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 0.09110700 -0.19753200 -0.27184200 0.00000000 -Ti 11.45527895 5.55515733 20.76776284 T 1 0.03080300 -0.01172100 0.01342000 0.03080300 -0.01172100 0.01342000 0.00000000 -Ti 2.23547777 5.55757539 20.76548890 T 1 -0.01766300 -0.00462200 0.00691800 -0.01766300 -0.00462200 0.00691800 0.00000000 -Ti 2.28210258 1.06665444 17.88175583 F 0 0.00000000 0.00000000 0.00000000 -0.09032600 -0.20114200 -0.27378900 0.00000000 -Ti 9.12841034 3.28392744 14.60949612 F 0 0.00000000 0.00000000 0.00000000 0.08119500 -0.49304100 -0.36140200 0.00000000 -Ti 9.12841034 7.71847343 17.61433220 F 0 0.00000000 0.00000000 0.00000000 -0.09484800 0.26788100 0.54800900 0.00000000 -Ti 5.33664408 3.72222853 20.70604215 T 1 -0.00730600 0.00168100 0.00572700 -0.00730600 0.00168100 0.00572700 0.00000000 -Ti 5.14607763 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 0.09268600 -0.09126400 -0.09125600 0.00000000 -Ti 11.99238491 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 -0.13509400 0.57247800 1.32955400 0.00000000 -Ti 11.88827056 6.18940926 17.77367425 T 1 0.00350500 -0.00756300 -0.01811500 0.00350500 -0.00756300 -0.01811500 0.00000000 -Ti 0.00440366 3.34271739 21.58489233 T 1 -0.00344600 0.00807400 0.00944700 -0.00344600 0.00807400 0.00944700 0.00000000 -Ti -0.00000000 7.75310564 15.26628685 F 0 0.00000000 0.00000000 0.00000000 0.00040500 -0.10193300 0.41531100 0.00000000 -Ti 6.84630775 1.10128689 15.53371048 F 0 0.00000000 0.00000000 0.00000000 -0.00241100 -0.40318700 -0.01205600 0.00000000 -Ti 6.84728178 5.45194153 18.52644237 T 1 0.00749100 0.00343900 0.00836200 0.00749100 0.00343900 0.00836200 0.00000000 -Ti 1.70023036 1.66662943 14.69937611 F 0 0.00000000 0.00000000 0.00000000 0.13609700 0.57209600 1.32914800 0.00000000 -Ti 1.80678854 6.19106004 17.77569843 T 1 -0.00085500 -0.01260600 -0.01392800 -0.00085500 -0.01260600 -0.01392800 0.00000000 -Ti 8.54653835 8.31844807 14.43195248 F 0 0.00000000 0.00000000 0.00000000 -0.09117900 -0.08728200 -0.08840200 0.00000000 -Ti 8.36803656 3.72484837 20.71046725 T 1 -0.00239500 0.00098400 0.00421500 -0.00239500 0.00098400 0.00421500 0.00000000 -Ti 1.66527200 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 -0.00973000 0.00076500 0.30267800 0.00000000 -Ti 1.69184232 0.49311830 21.11381514 T 1 -0.02634800 -0.00413500 -0.00856300 -0.02634800 -0.00413500 -0.00856300 0.00000000 -Ti 8.51157951 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 -0.29980500 -0.20554800 0.05162900 0.00000000 -Ti 8.51157951 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 -1.02823700 1.16092600 1.21726700 0.00000000 -Ti 13.69266805 7.70658270 19.25999889 T 1 0.01061000 0.03391200 0.02193100 0.01061000 0.03391200 0.02193100 0.00000000 -Ti -0.00000000 3.35590243 16.98101807 F 0 0.00000000 0.00000000 0.00000000 0.00009200 0.03445300 -0.52239200 0.00000000 -Ti 6.84630775 5.57317543 13.70875931 F 0 0.00000000 0.00000000 0.00000000 -0.00195300 0.36073600 -0.36714100 0.00000000 -Ti 6.84630775 1.13862944 20.25327682 F 0 0.00000000 0.00000000 0.00000000 0.00384200 -0.07743500 0.09053900 0.00000000 -Ti 5.18103600 2.75659466 17.86547852 F 0 0.00000000 0.00000000 0.00000000 0.30249200 -0.20919100 0.04516700 0.00000000 -Ti 5.18103600 7.19114065 11.32096100 F 0 0.00000000 0.00000000 0.00000000 1.01845000 1.15810800 1.21378400 0.00000000 -Ti 12.00136822 0.49346045 21.11381442 T 1 0.02132900 -0.01047700 0.00350900 0.02132900 -0.01047700 0.00350900 0.00000000 -Ti 12.02734375 4.97386742 14.59321880 F 0 0.00000000 0.00000000 0.00000000 0.00978100 0.00153600 0.30266200 0.00000000 -Ga 2.85726697 3.22443390 22.12277816 T 1 0.00101900 -0.02069000 0.00141200 0.00101900 -0.02069000 0.00141200 0.00000000 -Ga 2.64800954 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 0.07970800 -0.01609500 -0.10096600 0.00000000 -Ga 9.49431705 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 0.27385100 -0.38951600 -0.51088500 0.00000000 -Ga 9.49200009 5.31628691 18.89909652 T 1 -0.02328800 -0.00353100 0.00245600 -0.02328800 -0.00353100 0.00245600 0.00000000 -Ga -0.00000000 4.93662882 19.42285347 F 0 0.00000000 0.00000000 0.00000000 -0.00254600 0.46620300 -0.12729900 0.00000000 -Ga -0.00000000 0.50208277 16.41801834 F 0 0.00000000 0.00000000 0.00000000 0.00102400 0.03952900 -0.40723900 0.00000000 -Ga 6.84630775 2.71935558 13.14575863 F 0 0.00000000 0.00000000 0.00000000 0.00015700 0.12102300 0.81415200 0.00000000 -Ga 6.84630775 7.15390158 16.15059471 F 0 0.00000000 0.00000000 0.00000000 0.00050100 0.03426600 -0.03685500 0.00000000 -Ga 4.19829798 0.85759509 15.89335155 F 0 0.00000000 0.00000000 0.00000000 -0.27316200 -0.39375100 -0.51414000 0.00000000 -Ga 4.20548454 5.31488617 18.89835854 T 1 -0.00036200 -0.00628300 0.01417800 -0.00036200 -0.00628300 0.01417800 0.00000000 -Ga 11.04460621 7.50941372 15.62592793 F 0 0.00000000 0.00000000 0.00000000 -0.07891700 -0.01555700 -0.10070700 0.00000000 -Ga 10.84485426 3.21965744 22.12325393 T 1 -0.00580400 -0.02635900 0.00218500 -0.00580400 -0.02635900 0.00218500 0.00000000 -Sb 4.14510584 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 -0.41533800 -0.35923100 -0.86139700 0.00000000 -Sb 4.14510584 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 -0.23966900 -0.33027800 -0.28931300 0.00000000 -Sb 10.99141312 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 0.01938300 0.05087400 -0.13966400 0.00000000 -Sb 10.99123034 8.22412279 19.89195656 T 1 -0.03092800 0.00082900 0.00573200 -0.03092800 0.00082900 0.00573200 0.00000000 -Sb -0.00000000 6.18419027 12.80702114 F 0 0.00000000 0.00000000 0.00000000 0.00086100 -0.28815000 -0.42793400 0.00000000 -Sb -0.00000000 1.74964452 19.35153770 F 0 0.00000000 0.00000000 0.00000000 0.00060200 -0.36817800 -0.39225900 0.00000000 -Sb 6.84630775 3.96691751 16.07927895 F 0 0.00000000 0.00000000 0.00000000 0.00041600 -0.17901400 -0.39107000 0.00000000 -Sb 6.84753246 8.34346334 19.28005513 T 1 -0.00890100 -0.01577700 0.00236700 -0.00890100 -0.01577700 0.00236700 0.00000000 -Sb 2.70120215 3.55972362 16.68021774 F 0 0.00000000 0.00000000 0.00000000 -0.01952600 0.05423600 -0.14103100 0.00000000 -Sb 2.70373836 8.22764306 19.89003215 T 1 0.01769700 -0.00726800 0.01681000 0.01769700 -0.00726800 0.01681000 0.00000000 -Sb 9.54751015 1.34245062 19.95247650 F 0 0.00000000 0.00000000 0.00000000 0.24630500 -0.33742600 -0.29270700 0.00000000 -Sb 9.54751015 5.77699661 13.40795898 F 0 0.00000000 0.00000000 0.00000000 0.41732700 -0.36251500 -0.85535200 0.00000000 -H 0.81064736 3.69856019 26.81108373 T 2 -0.00146000 -0.02870200 -0.00698600 -0.00146000 -0.02870200 -0.00698600 0.00000000 -H 12.96643930 3.61993731 26.79447346 T 2 0.03919000 0.00140900 -0.01531700 0.03919000 0.00140900 -0.01531700 0.00000000 -O 0.01572776 4.22783031 26.62217108 T 2 -0.03421700 0.01969700 -0.00542500 -0.03421700 0.01969700 -0.00542500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz deleted file mode 100644 index e853db1fa..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_141_2070_15_111-1.xyz +++ /dev/null @@ -1,540 +0,0 @@ -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-52.16880355 energy=-52.16880355 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-52.18090499 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.10121200 -0.00984800 0.01737000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 -0.01827100 -0.12929400 -0.18349100 0.00000000 -Hg 6.00182505 1.55669553 21.41458383 T 1 -0.01344700 -0.00435500 0.00818900 -0.01344700 -0.00435500 0.00818900 0.00000000 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.13490200 0.03662100 0.05155600 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 -0.12140600 0.01525900 0.08486700 0.00000000 -Hg 2.20927040 6.03215003 21.26885174 T 1 0.00006200 -0.01208800 -0.00539100 0.00006200 -0.01208800 -0.00539100 0.00000000 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 -0.13254000 -0.04860800 -0.17160600 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 -0.14694900 -0.05349400 0.06304400 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.14354800 0.22408900 0.09145800 0.00000000 -Sr 5.56056881 4.85154352 20.30069359 T 1 -0.00822600 0.00137000 0.01207100 -0.00822600 0.00137000 0.01207100 0.00000000 -Sr 2.48231456 2.55421294 22.10992386 T 1 -0.00826500 0.00418300 -0.01269700 -0.00826500 0.00418300 -0.01269700 0.00000000 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.03797700 -0.05595700 0.07080300 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.15707900 -0.05408000 -0.06106200 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.01235800 -0.11852600 -0.16936500 0.00000000 -Hg 6.41666064 8.11846699 22.00157878 T 1 0.00632200 -0.00901500 0.00775500 0.00632200 -0.00901500 0.00775500 0.00000000 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.11674100 0.05295900 0.05587000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12157700 0.02024200 0.07767600 0.00000000 -Hg 2.78117749 12.51465108 21.82644974 T 1 0.00270000 -0.03265300 -0.00209200 0.00270000 -0.03265300 -0.00209200 0.00000000 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12387500 -0.03821600 -0.15378100 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.16918700 -0.00298600 0.06264700 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.14810900 0.23477300 0.08468600 0.00000000 -Sr 6.08152125 11.37068140 20.81519479 T 1 -0.01024300 0.00403500 0.00900900 -0.01024300 0.00403500 0.00900900 0.00000000 -Sr 2.97100619 9.11240546 22.39152543 T 1 0.00244900 0.01309300 0.00255100 0.00244900 0.01309300 0.00255100 0.00000000 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.01816800 -0.03785000 0.06142800 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.15539500 -0.05597000 -0.05826800 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.01078800 -0.12139400 -0.17861800 0.00000000 -Hg 12.49253388 1.59248780 21.97455839 T 1 -0.02871300 0.00919400 0.00882000 -0.02871300 0.00919400 0.00882000 0.00000000 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.11903000 0.03541800 0.04481300 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.13206300 0.01744300 0.09445800 0.00000000 -Hg 8.75904818 5.96851821 21.84315952 T 1 -0.01249900 0.01838700 0.01156600 -0.01249900 0.01838700 0.01156600 0.00000000 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12670600 -0.05391100 -0.15562800 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.16933800 -0.00507700 0.07279600 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.16011300 0.22627400 0.08141600 0.00000000 -Sr 12.08624295 4.87415135 20.81724304 T 1 -0.00943700 -0.00624400 0.01430500 -0.00943700 -0.00624400 0.01430500 0.00000000 -Sr 9.03077137 2.58264813 22.40754447 T 1 -0.01319000 -0.01340900 -0.00754200 -0.01319000 -0.01340900 -0.00754200 0.00000000 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.04034200 -0.06403700 0.04930400 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.16632700 -0.05165000 -0.03928900 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 -0.00269500 -0.11847600 -0.17723700 0.00000000 -Hg 12.93933368 8.13210920 22.55363447 T 1 -0.00972700 -0.00192200 -0.00305400 -0.00972700 -0.00192200 -0.00305400 0.00000000 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.12739700 0.03826100 0.05518400 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 -0.10675400 0.02132800 0.08073600 0.00000000 -Hg 9.34676576 12.46914819 22.35896161 T 1 -0.01656200 0.01166200 -0.00346000 -0.01656200 0.01166200 -0.00346000 0.00000000 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 -0.12713000 -0.04641800 -0.15250700 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 -0.17220000 -0.00775100 0.07889400 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.15500500 0.23410800 0.08413800 0.00000000 -Sr 12.61483805 11.37899480 21.33388014 T 1 -0.00569300 -0.00677400 0.00225800 -0.00569300 -0.00677400 0.00225800 0.00000000 -Sr 9.50855728 9.09306108 22.88767993 T 1 -0.00333100 -0.01100900 -0.00745400 -0.00333100 -0.01100900 -0.00745400 0.00000000 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.04699200 -0.05352800 0.07705300 0.00000000 -N 2.04960635 3.82528229 24.29841888 T 2 -0.00169900 0.01434800 -0.00723400 -0.00169900 0.01434800 -0.00723400 0.00000000 -O 3.00851311 3.02171202 24.55813099 T 2 -0.01757500 0.03380400 0.02837400 -0.01757500 0.03380400 0.02837400 0.00000000 -O 1.91860694 4.80785450 25.35542141 T 2 -0.00537200 -0.02625900 0.00214600 -0.00537200 -0.02625900 0.00214600 0.00000000 -H 1.17296412 5.35070682 25.01521514 T 2 0.01794500 -0.01605200 0.00253200 0.01794500 -0.01605200 0.00253200 0.00000000 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-52.16236168 energy=-52.16236168 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.95365247 1.59171321 21.45387967 T 1 -0.01362000 -0.00479600 -0.00370800 -0.01362000 -0.00479600 -0.00370800 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.17830509 5.96441755 21.33678338 T 1 0.00503500 0.00867500 -0.00054900 0.00503500 0.00867500 -0.00054900 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.51853402 4.86733535 20.34138938 T 1 -0.00407300 0.00124700 0.00064400 -0.00407300 0.00124700 0.00064400 -Sr 2.44602138 2.51576619 22.16677324 T 1 0.00013700 -0.00294000 -0.02511400 0.00013700 -0.00294000 -0.02511400 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.38675669 8.11302545 22.03002538 T 1 -0.00809300 0.00193300 -0.00234700 -0.00809300 0.00193300 -0.00234700 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.72225782 12.50105237 21.80579644 T 1 0.00178200 -0.00638600 0.00464300 0.00178200 -0.00638600 0.00464300 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.05434183 11.37486705 20.83070881 T 1 0.00329100 0.00080500 0.00211400 0.00329100 0.00080500 0.00211400 -Sr 2.93817937 9.09852093 22.37561834 T 1 0.00579200 0.00631200 0.00397000 0.00579200 0.00631200 0.00397000 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.44953776 1.60557012 21.99910626 T 1 -0.01317400 -0.00164600 0.00387500 -0.01317400 -0.00164600 0.00387500 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.69224689 5.95040772 21.86339877 T 1 -0.00298400 -0.00327500 -0.00139700 -0.00298400 -0.00327500 -0.00139700 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.05746569 4.88100215 20.85059434 T 1 0.00712800 0.00146900 0.00316800 0.00712800 0.00146900 0.00316800 -Sr 8.99411264 2.56408426 22.40241673 T 1 0.00678200 -0.00062700 0.00426400 0.00678200 -0.00062700 0.00426400 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.93011681 8.11609152 22.51829592 T 1 -0.00205100 -0.00100800 0.00128500 -0.00205100 -0.00100800 0.00128500 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.26704937 12.46609351 22.35812951 T 1 0.00312600 0.00009400 -0.01270400 0.00312600 0.00009400 -0.01270400 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.58825951 11.38753929 21.34255332 T 1 -0.00268500 0.00129500 -0.00176500 -0.00268500 0.00129500 -0.00176500 -Sr 9.48541023 9.08053404 22.87500443 T 1 0.00282100 -0.00614100 0.00294500 0.00282100 -0.00614100 0.00294500 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 2.57958879 2.94032179 24.76550890 T 2 -0.01960800 0.02365800 -0.01812700 -0.01960800 0.02365800 -0.01812700 -O 3.24972430 1.89601546 24.46834303 T 2 0.01415600 -0.02971800 0.01094000 0.01415600 -0.02971800 0.01094000 -O 2.92051080 3.36756552 26.10717427 T 2 -0.00259600 0.00786600 0.00315100 -0.00259600 0.00786600 0.00315100 -H 2.35268940 4.16062271 26.21007458 T 2 -0.01714000 0.02081000 0.00407200 -0.01714000 0.02081000 0.00407200 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-52.08976798 energy=-52.08976798 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.02358184 1.57941403 21.39109260 T 1 -0.01356500 0.00480500 -0.00502400 -0.01356500 0.00480500 -0.00502400 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.19007614 5.82231807 21.45380393 T 1 0.00121200 -0.00966000 0.00940200 0.00121200 -0.00966000 0.00940200 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.50718141 4.85901250 20.35507799 T 1 -0.00332600 -0.00189000 0.00083300 -0.00332600 -0.00189000 0.00083300 -Sr 2.56437339 2.33098761 22.26292504 T 1 -0.00279600 0.01542900 -0.01959100 -0.00279600 0.01542900 -0.01959100 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.38054722 8.07256411 22.03813312 T 1 0.00259200 0.00041100 0.00116200 0.00259200 0.00041100 0.00116200 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.66401325 12.46156095 21.78855277 T 1 -0.00488400 -0.00107100 -0.00621100 -0.00488400 -0.00107100 -0.00621100 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.05723583 11.36273396 20.83724034 T 1 -0.00264500 0.00096600 -0.00033800 -0.00264500 0.00096600 -0.00033800 -Sr 2.93338434 9.04668821 22.37234882 T 1 0.00285700 0.00093000 -0.00033300 0.00285700 0.00093000 -0.00033300 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.47524837 1.60393153 22.03183862 T 1 -0.01049200 0.00700600 -0.00276900 -0.01049200 0.00700600 -0.00276900 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.71019888 5.94008302 21.86054149 T 1 0.00251300 -0.00184100 -0.00362800 0.00251300 -0.00184100 -0.00362800 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.08549577 4.85688648 20.85084697 T 1 -0.00552300 0.00185400 0.00108200 -0.00552300 0.00185400 0.00108200 -Sr 9.02263727 2.55729722 22.41949235 T 1 0.00666200 0.00280800 -0.00252100 0.00666200 0.00280800 -0.00252100 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.93706331 8.04060355 22.53304625 T 1 -0.00539700 0.00254100 0.00263800 -0.00539700 0.00254100 0.00263800 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.32869784 12.46977899 22.32757749 T 1 0.00763200 0.00056300 0.00684500 0.00763200 0.00056300 0.00684500 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.59950946 11.34846935 21.32282350 T 1 -0.00593600 0.00372900 -0.00350700 -0.00593600 0.00372900 -0.00350700 -Sr 9.48709474 9.07226580 22.87280464 T 1 -0.00339100 -0.00169100 0.00176000 -0.00339100 -0.00169100 0.00176000 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 3.15774942 1.96793071 24.87321559 T 2 -0.01938200 0.04800400 -0.00595400 -0.01938200 0.04800400 -0.00595400 -O 3.60439132 1.02676171 24.13498779 T 2 -0.00870000 -0.00082700 0.01277400 -0.00870000 -0.00082700 0.01277400 -O 3.92310352 2.00149907 26.11259387 T 2 -0.02494900 0.00531000 0.00098100 -0.02494900 0.00531000 0.00098100 -H 3.49440285 2.74291308 26.59134468 T 2 -0.01284600 0.00295200 -0.01589800 -0.01284600 0.00295200 -0.01589800 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.75080035 energy=-51.75080035 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.03767672 1.60178940 21.39936168 T 1 0.02064900 0.00408700 -0.01329800 0.02064900 0.00408700 -0.01329800 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.18778989 5.70703291 21.55896684 T 1 -0.00158700 -0.02434700 0.02009300 -0.00158700 -0.02434700 0.02009300 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.47828593 4.85897830 20.40581383 T 1 -0.00376100 -0.00200500 -0.00001900 -0.00376100 -0.00200500 -0.00001900 -Sr 2.77070792 2.14707941 22.36425437 T 1 0.03807600 -0.04242100 0.05015000 0.03807600 -0.04242100 0.05015000 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.38394988 8.10297096 22.02293362 T 1 0.01489600 -0.00149600 0.00349500 0.01489600 -0.00149600 0.00349500 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.68589234 12.43228388 21.82930603 T 1 0.00310100 -0.00966800 -0.00691000 0.00310100 -0.00966800 -0.00691000 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.04176711 11.39509205 20.87957511 T 1 0.00624000 0.00341300 -0.00468100 0.00624000 0.00341300 -0.00468100 -Sr 2.93461205 9.01181236 22.37222737 T 1 -0.00733400 -0.00951700 -0.00196500 -0.00733400 -0.00951700 -0.00196500 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.56265891 1.62046167 22.07379809 T 1 0.02235800 0.01679100 0.00426000 0.02235800 0.01679100 0.00426000 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.70269725 5.94503370 21.85993261 T 1 -0.00202700 -0.00009100 0.00215100 -0.00202700 -0.00009100 0.00215100 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.09567379 4.84423718 20.85100035 T 1 0.00123000 0.00305200 -0.00478400 0.00123000 0.00305200 -0.00478400 -Sr 9.04070467 2.56027752 22.41323403 T 1 0.00819800 0.00362400 0.00385800 0.00819800 0.00362400 0.00385800 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.94730335 8.01738736 22.51221653 T 1 -0.00235400 -0.00436300 -0.00076600 -0.00235400 -0.00436300 -0.00076600 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.33603626 12.49127912 22.31229822 T 1 0.00952700 -0.00460500 0.00225300 0.00952700 -0.00460500 0.00225300 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.60329890 11.36376157 21.32771782 T 1 0.00333200 -0.00368000 -0.00396300 0.00333200 -0.00368000 -0.00396300 -Sr 9.48568202 9.09125873 22.86708493 T 1 -0.00100800 -0.00464800 -0.00332100 -0.00100800 -0.00464800 -0.00332100 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 3.98229268 0.92078925 24.87183574 T 2 -0.04601200 0.04543800 -0.09782200 -0.04601200 0.04543800 -0.09782200 -O 4.27516851 -0.23874699 24.59321236 T 2 -0.07220800 0.00894000 -0.04766700 -0.07220800 0.00894000 -0.04766700 -O 4.50279383 1.25456321 26.24450940 T 2 -0.04081200 0.02944600 -0.00786100 -0.04081200 0.02944600 -0.00786100 -H 4.20431305 2.18036934 26.36282110 T 2 -0.03145400 0.08153600 -0.02723200 -0.03145400 0.08153600 -0.02723200 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.62230161 energy=-51.62230161 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.92115654 1.60561921 21.48895606 T 1 0.01778500 -0.00599100 0.00785700 0.01778500 -0.00599100 0.00785700 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.14615965 5.89544260 21.43096163 T 1 0.00237000 -0.01438600 -0.00549300 0.00237000 -0.01438600 -0.00549300 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.50164052 4.88122734 20.38827696 T 1 0.00039600 0.00716200 -0.00222600 0.00039600 0.00716200 -0.00222600 -Sr 2.47449960 2.47538565 21.96646086 T 1 0.00214100 0.00282900 0.01065100 0.00214100 0.00282900 0.01065100 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.38445528 8.11858042 22.02641773 T 1 -0.00368000 -0.00276300 0.00314300 -0.00368000 -0.00276300 0.00314300 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.64334418 12.46763744 21.83117914 T 1 0.00297500 -0.00173300 -0.00422200 0.00297500 -0.00173300 -0.00422200 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.03254114 11.40357292 20.87351134 T 1 0.00024000 0.00071200 -0.00036400 0.00024000 0.00071200 -0.00036400 -Sr 2.93124060 9.06846033 22.38349749 T 1 -0.00242700 0.00363000 -0.00039200 -0.00242700 0.00363000 -0.00039200 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.43659058 1.60336238 22.01407899 T 1 0.00260300 0.00589100 -0.00903200 0.00260300 0.00589100 -0.00903200 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.69469458 5.95938165 21.85727234 T 1 0.00246500 -0.00777800 0.00160100 0.00246500 -0.00777800 0.00160100 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.07361370 4.86911731 20.86023523 T 1 -0.00399100 0.00109300 0.00227300 -0.00399100 0.00109300 0.00227300 -Sr 8.98931472 2.56802872 22.40817932 T 1 -0.00564800 0.00088900 -0.00231300 -0.00564800 0.00088900 -0.00231300 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.92479270 8.08017153 22.52455386 T 1 -0.00298000 0.00485400 -0.00075700 -0.00298000 0.00485400 -0.00075700 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.26875389 12.49322633 22.32598476 T 1 0.00035900 0.01167600 -0.00211500 0.00035900 0.01167600 -0.00211500 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.58401739 11.38062981 21.33898742 T 1 0.00056800 -0.00088500 0.00082400 0.00056800 -0.00088500 0.00082400 -Sr 9.47754060 9.09395562 22.87462017 T 1 0.00217000 0.00205600 0.00508800 0.00217000 0.00205600 0.00508800 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.21865750 0.46357292 25.35778358 T 2 -0.03582500 0.04112500 0.00360800 -0.03582500 0.04112500 0.00360800 -O 4.73624382 -0.58632672 25.05781498 T 2 0.00311800 -0.02362300 -0.03368500 0.00311800 -0.02362300 -0.03368500 -O 4.94251881 1.07316404 26.54576972 T 2 -0.01460900 -0.00182400 -0.00479900 -0.01460900 -0.00182400 -0.00479900 -H 4.39966883 1.87279360 26.71495857 T 2 -0.00541600 0.00780000 -0.04417300 -0.00541600 0.00780000 -0.04417300 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.59849387 energy=-51.59849387 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.88854314 1.61285439 21.50992216 T 1 -0.00261000 -0.00318200 -0.00372100 -0.00261000 -0.00318200 -0.00372100 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.14010310 5.94979575 21.37630665 T 1 -0.00386600 0.00027700 0.00395000 -0.00386600 0.00027700 0.00395000 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.50947651 4.88416894 20.37693915 T 1 0.00006900 0.00489400 -0.00277000 0.00006900 0.00489400 -0.00277000 -Sr 2.42778916 2.54772059 21.90552228 T 1 -0.00216400 0.00167900 0.00415500 -0.00216400 0.00167900 0.00415500 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.38185726 8.11983892 22.02612925 T 1 -0.00389900 0.00011500 -0.00034800 -0.00389900 0.00011500 -0.00034800 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.65305544 12.48421841 21.84418367 T 1 0.00138600 -0.00437000 -0.00217900 0.00138600 -0.00437000 -0.00217900 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.03056683 11.40309455 20.86342746 T 1 0.00013400 0.00143100 0.00182000 0.00013400 0.00143100 0.00182000 -Sr 2.93071990 9.09013298 22.38405249 T 1 0.00037000 -0.00206700 -0.00077500 0.00037000 -0.00206700 -0.00077500 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.41102713 1.59917669 22.03022696 T 1 -0.00076800 -0.01331200 -0.00385500 -0.00076800 -0.01331200 -0.00385500 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.69040685 5.95580411 21.86152847 T 1 0.00372100 -0.00366400 0.00068200 0.00372100 -0.00366400 0.00068200 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.05677103 4.87687432 20.86662748 T 1 -0.00100100 0.00001700 0.00032500 -0.00100100 0.00001700 0.00032500 -Sr 8.96561163 2.55897616 22.41201141 T 1 0.00031500 0.00391800 0.00281900 0.00031500 0.00391800 0.00281900 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.92320402 8.12069915 22.52051870 T 1 0.00060900 -0.00198800 -0.00349000 0.00060900 -0.00198800 -0.00349000 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.24168028 12.49256498 22.32407924 T 1 0.00065900 0.00153100 0.00215100 0.00065900 0.00153100 0.00215100 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.57882385 11.39549712 21.34506903 T 1 0.00061700 0.00015300 0.00212700 0.00061700 0.00015300 0.00212700 -Sr 9.47182303 9.09649108 22.87625755 T 1 0.00226500 0.00070600 0.00434300 0.00226500 0.00070600 0.00434300 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.56571272 0.00261919 25.83120687 T 2 -0.01275300 0.02224900 0.01332500 -0.01275300 0.02224900 0.01332500 -O 6.43176231 12.36626416 26.27484435 T 2 0.02283200 0.00384700 -0.00517400 0.02283200 0.00384700 -0.00517400 -O 5.23256662 1.02390989 26.74434787 T 2 0.00886700 0.00405800 -0.01647400 0.00886700 0.00405800 -0.01647400 -H 4.44389612 1.46518460 27.12644697 T 2 0.00406300 0.00301700 -0.01436100 0.00406300 0.00301700 -0.01436100 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.58335124 energy=-51.58335124 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.86584464 1.62254478 21.51361907 T 1 0.01875300 -0.00989100 0.01638300 0.01875300 -0.00989100 0.01638300 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.12229058 5.96496129 21.36634417 T 1 0.00317800 0.00398800 0.00358600 0.00317800 0.00398800 0.00358600 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.50659496 4.88756038 20.37345430 T 1 0.00049100 0.00421400 -0.00142800 0.00049100 0.00421400 -0.00142800 -Sr 2.41156235 2.56509804 21.89040810 T 1 -0.00266900 -0.00061000 0.00491700 -0.00266900 -0.00061000 0.00491700 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.37034517 8.12097807 22.02130987 T 1 0.00364900 -0.00787200 0.00540500 0.00364900 -0.00787200 0.00540500 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.63804465 12.49121200 21.84877310 T 1 -0.00276100 0.00378400 0.00535800 -0.00276100 0.00378400 0.00535800 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.02070851 11.40482886 20.85928951 T 1 0.00141900 0.00296000 -0.00128700 0.00141900 0.00296000 -0.00128700 -Sr 2.91924341 9.09430339 22.37836704 T 1 -0.00086900 0.00060900 0.00064700 -0.00086900 0.00060900 0.00064700 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.38405974 1.62066095 22.05274128 T 1 0.00280100 -0.00852500 -0.00479900 0.00280100 -0.00852500 -0.00479900 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.68482123 5.96352454 21.85886832 T 1 -0.00230700 0.00316200 0.00010400 -0.00230700 0.00316200 0.00010400 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.04794910 4.88610267 20.87186406 T 1 -0.00005500 0.00091600 -0.00199800 -0.00005500 0.00091600 -0.00199800 -Sr 8.95140213 2.56314341 22.40370274 T 1 -0.00610000 -0.00103200 -0.00218000 -0.00610000 -0.00103200 -0.00218000 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.89280463 8.13790955 22.55073491 T 1 -0.00323200 0.00192900 -0.00345800 -0.00323200 0.00192900 -0.00345800 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.19698751 12.49720160 22.30887394 T 1 -0.00102900 0.01020400 0.00422100 -0.00102900 0.01020400 0.00422100 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.56626654 11.40650846 21.35365482 T 1 0.00360000 0.00065200 -0.00096700 0.00360000 0.00065200 -0.00096700 -Sr 9.45295653 9.10841736 22.88047243 T 1 -0.00029600 -0.00218900 0.00136400 -0.00029600 -0.00218900 0.00136400 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 5.92625766 12.80834046 27.06917885 T 2 0.01565800 0.00007700 0.00379100 0.01565800 0.00007700 0.00379100 -O 6.80690972 12.06641515 26.71133374 T 2 -0.00072200 0.00855000 0.00490000 -0.00072200 0.00855000 0.00490000 -O 5.42131195 0.72204268 27.13591176 T 2 0.01807000 -0.00154500 0.02169000 0.01807000 -0.00154500 0.02169000 -H 4.61177058 1.24110956 27.33244421 T 2 0.00302400 -0.02101600 -0.00599300 0.00302400 -0.02101600 -0.00599300 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.60195124 energy=-51.60195124 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.85349518 1.62113936 21.52729538 T 1 0.00869100 -0.00512600 0.00653100 0.00869100 -0.00512600 0.00653100 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.11427053 5.96934670 21.36562144 T 1 -0.00358400 0.00054700 0.00325400 -0.00358400 0.00054700 0.00325400 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.50548738 4.88564195 20.37696065 T 1 0.00201700 0.00680000 -0.00564600 0.00201700 0.00680000 -0.00564600 -Sr 2.40375584 2.57083072 21.88453545 T 1 -0.00595500 0.00187600 -0.00014200 -0.00595500 0.00187600 -0.00014200 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.37313300 8.11941608 22.02029601 T 1 -0.00671500 0.00585600 0.00287200 -0.00671500 0.00585600 0.00287200 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.63964174 12.49270215 21.85265682 T 1 -0.00211300 0.00003100 0.00010000 -0.00211300 0.00003100 0.00010000 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.01909780 11.40623448 20.86027470 T 1 0.00248400 0.00043800 -0.00166300 0.00248400 0.00043800 -0.00166300 -Sr 2.91834110 9.09358583 22.38015263 T 1 0.00126200 0.00158500 -0.00160900 0.00126200 0.00158500 -0.00160900 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.37577523 1.60983773 22.06099796 T 1 0.00015900 0.00233600 -0.00290900 0.00015900 0.00233600 -0.00290900 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.68424521 5.96676635 21.85932754 T 1 0.00141900 -0.00472500 0.00063000 0.00141900 -0.00472500 0.00063000 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.04583902 4.88168704 20.87256225 T 1 0.00024400 0.00262700 -0.00287800 0.00024400 0.00262700 -0.00287800 -Sr 8.94479864 2.56035480 22.40539241 T 1 -0.00508800 0.00195800 -0.00093400 -0.00508800 0.00195800 -0.00093400 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.88658412 8.14149436 22.55526250 T 1 -0.00053900 0.00361100 -0.00136200 -0.00053900 0.00361100 -0.00136200 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.19414707 12.49929717 22.30876025 T 1 -0.00718300 -0.00020000 0.00153700 -0.00718300 -0.00020000 0.00153700 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.56670840 11.40651771 21.35403030 T 1 0.00155400 -0.00099500 -0.00162300 0.00155400 -0.00099500 -0.00162300 -Sr 9.44805610 9.11165014 22.90024155 T 1 0.00011400 0.00226100 -0.00087200 0.00011400 0.00226100 -0.00087200 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 6.36595941 11.87427593 27.33148652 T 2 0.02535600 -0.01187100 0.00333200 0.02535600 -0.01187100 0.00333200 -O 7.38469380 11.37243463 26.92345344 T 2 -0.00447200 0.00642900 0.01480300 -0.00447200 0.00642900 0.01480300 -O 6.64701365 13.26009921 27.87764292 T 2 0.00983700 -0.00638300 0.00072300 0.00983700 -0.00638300 0.00072300 -H 4.71617985 0.47378085 27.18890538 T 2 0.02787800 -0.01325900 -0.00164000 0.02787800 -0.01325900 -0.00164000 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-51.65447452 energy=-51.65447452 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 5.86525086 1.60343610 21.53119370 T 1 0.00181200 0.00119700 0.00273600 0.00181200 0.00119700 0.00273600 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.12604344 5.96891004 21.36428245 T 1 -0.00327700 0.00316300 -0.00136300 -0.00327700 0.00316300 -0.00136300 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 5.51462356 4.88128997 20.37421707 T 1 0.00107600 0.00321800 -0.00190000 0.00107600 0.00321800 -0.00190000 -Sr 2.41031536 2.57203670 21.88419203 T 1 -0.00332200 -0.00145300 0.00088300 -0.00332200 -0.00145300 0.00088300 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 6.39679925 8.13302014 21.99839579 T 1 0.00342500 -0.00597400 0.00162900 0.00342500 -0.00597400 0.00162900 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.64889097 12.48850141 21.85368258 T 1 -0.00411400 0.00082400 0.00040900 -0.00411400 0.00082400 0.00040900 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 6.02417399 11.40932315 20.85875865 T 1 -0.00008100 0.00219700 -0.00039800 -0.00008100 0.00219700 -0.00039800 -Sr 2.92668803 9.09270730 22.37851672 T 1 -0.00170400 0.00086500 -0.00149000 -0.00170400 0.00086500 -0.00149000 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.40287563 1.59450934 22.02797328 T 1 0.00207100 0.01120500 -0.00574000 0.00207100 0.01120500 -0.00574000 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 8.70796962 5.97562336 21.86663854 T 1 0.00115400 -0.00081300 -0.00111700 0.00115400 -0.00081300 -0.00111700 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.05369286 4.87999711 20.86850046 T 1 -0.00010900 0.00022200 -0.00138400 -0.00010900 0.00022200 -0.00138400 -Sr 8.95899455 2.56382737 22.40060252 T 1 -0.00228600 0.00137800 -0.00203400 -0.00228600 0.00137800 -0.00203400 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 12.88854223 8.14107188 22.55511391 T 1 -0.00404200 -0.00242000 0.00474600 -0.00404200 -0.00242000 0.00474600 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.21550229 12.49581416 22.32356060 T 1 0.00027100 0.00717200 -0.00609600 0.00027100 0.00717200 -0.00609600 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 12.56674255 11.39961085 21.35113476 T 1 0.00024300 -0.00106000 -0.00188200 0.00024300 -0.00106000 -0.00188200 -Sr 9.44330723 9.12503290 22.96427858 T 1 -0.00008500 0.00396100 0.00232600 -0.00008500 0.00396100 0.00232600 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 6.97763852 11.11784183 27.02006965 T 2 -0.02077300 -0.02290700 -0.03865700 -0.02077300 -0.02290700 -0.03865700 -O 8.00709547 10.72566364 26.51598573 T 2 0.05904600 -0.01921100 -0.01472300 0.05904600 -0.01921100 -0.01472300 -O 7.23574043 12.36409562 27.83500113 T 2 0.00107000 -0.03102500 -0.02216500 0.00107000 -0.03102500 -0.02216500 -H 6.32430825 12.55255897 28.14756479 T 2 0.04035700 0.00902200 0.02600100 0.04035700 0.00902200 0.02600100 -52 -Lattice="13.089539527893066 0.0 0.9785467982292175 1.030279278755188 13.048930168151855 0.9785467982292175 0.0 0.0 35.486968994140625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-51.5628109 energy=-51.5628109 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-51.57114944 pbc="T T T" -Hg 3.99333739 1.68310833 19.10120583 F 0 0.00000000 0.00000000 0.00000000 0.14107500 -0.05870800 -0.05333000 0.00000000 -Hg 2.22836018 0.05199206 14.42069721 F 0 0.00000000 0.00000000 0.00000000 -0.00382300 -0.11783100 -0.17481100 0.00000000 -Hg 5.86816658 1.56693468 21.54601995 T 1 0.00003700 0.02280700 -0.00928300 0.00003700 0.02280700 -0.00928300 0.00000000 -Hg 4.63966846 6.29514503 17.25022507 F 0 0.00000000 0.00000000 0.00000000 0.13878700 0.02775500 0.06425300 0.00000000 -Hg 0.58207726 4.57896328 16.42113304 F 0 0.00000000 0.00000000 0.00000000 -0.12012700 0.02773000 0.08985400 0.00000000 -Hg 2.17473650 5.94777317 21.37101502 T 1 -0.00968600 0.00383000 0.00675800 -0.00968600 0.00383000 0.00675800 0.00000000 -Hg 0.71326882 2.66653490 14.08087921 F 0 0.00000000 0.00000000 0.00000000 -0.12690400 -0.04725300 -0.15727700 0.00000000 -Hg 2.47824621 4.29765129 18.76138687 F 0 0.00000000 0.00000000 0.00000000 -0.17944900 -0.00361900 0.07560600 0.00000000 -Sr 3.91851401 3.13686371 15.66555214 F 0 0.00000000 0.00000000 0.00000000 0.15218300 0.23199200 0.08170800 0.00000000 -Sr 5.53245567 4.86230717 20.37884406 T 1 -0.00738100 0.00657700 -0.00589200 -0.00738100 0.00657700 -0.00589200 0.00000000 -Sr 2.42373487 2.55118645 21.90344868 T 1 -0.00533700 -0.00458400 -0.01715500 -0.00533700 -0.00458400 -0.01715500 0.00000000 -Sr 0.78809237 1.21277964 17.51653290 F 0 0.00000000 0.00000000 0.00000000 0.03224800 -0.06870200 0.07952500 0.00000000 -Hg 4.50847721 8.20757294 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.13816200 -0.06280900 -0.05279000 0.00000000 -Hg 2.74349976 6.57645702 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.00601700 -0.11779300 -0.17835700 0.00000000 -Hg 6.42576897 8.12627937 21.99608389 T 1 -0.02869500 -0.00395700 0.00046900 -0.02869500 -0.00395700 0.00046900 0.00000000 -Hg 5.15480852 12.81960964 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.13893200 0.02837400 0.05806800 0.00000000 -Hg 1.09721696 11.10342789 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12222400 0.02735000 0.08939000 0.00000000 -Hg 2.67664705 12.46618870 21.86324336 T 1 0.00004900 0.00449500 -0.00050500 0.00004900 0.00449500 -0.00050500 0.00000000 -Hg 1.22840846 9.19099998 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12605600 -0.04785800 -0.15761100 0.00000000 -Hg 2.99338579 10.82211590 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.17694300 -0.00555700 0.07687600 0.00000000 -Sr 4.43365335 9.66132832 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.15218000 0.22989400 0.08095700 0.00000000 -Sr 6.04538502 11.40357151 20.86588307 T 1 -0.01501100 -0.00537400 -0.00431900 -0.01501100 -0.00537400 -0.00431900 0.00000000 -Sr 2.95735363 9.07501392 22.40359864 T 1 -0.00168700 -0.00243700 -0.02115300 -0.00168700 -0.00243700 -0.02115300 0.00000000 -Sr 1.30323195 7.73724461 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.02872300 -0.07091600 0.08193500 0.00000000 -Hg 10.53810692 1.68310833 19.59047890 F 0 0.00000000 0.00000000 0.00000000 0.13673400 -0.06488300 -0.05612700 0.00000000 -Hg 8.77312946 0.05199206 14.90997124 F 0 0.00000000 0.00000000 0.00000000 -0.00401700 -0.11712000 -0.17672600 0.00000000 -Hg 12.41304731 1.55492919 22.02453082 T 1 0.00001900 0.02292100 0.01656300 0.00001900 0.02292100 0.01656300 0.00000000 -Hg 11.18443871 6.29514503 17.73949814 F 0 0.00000000 0.00000000 0.00000000 0.13665800 0.03116300 0.06113100 0.00000000 -Hg 7.12684727 4.57896328 16.91040611 F 0 0.00000000 0.00000000 0.00000000 -0.12228700 0.02756700 0.09281800 0.00000000 -Hg 8.74464924 5.97895261 21.84786299 T 1 -0.00524100 -0.01634300 0.00165300 -0.00524100 -0.01634300 0.00165300 0.00000000 -Hg 7.25803852 2.66653490 14.57015324 F 0 0.00000000 0.00000000 0.00000000 -0.12658500 -0.04635700 -0.15846500 0.00000000 -Hg 9.02301598 4.29765129 19.25065994 F 0 0.00000000 0.00000000 0.00000000 -0.18387600 0.00163200 0.07939900 0.00000000 -Sr 10.46328354 3.13686371 16.15482521 F 0 0.00000000 0.00000000 0.00000000 0.15108200 0.23128400 0.08275300 0.00000000 -Sr 12.08852460 4.85455208 20.85118957 T 1 -0.01846800 0.00175200 -0.00033100 -0.01846800 0.00175200 -0.00033100 0.00000000 -Sr 8.97108677 2.56968504 22.39162281 T 1 -0.00251100 0.00082900 -0.01309000 -0.00251100 0.00082900 -0.01309000 0.00000000 -Sr 7.33286190 1.21277964 18.00580597 F 0 0.00000000 0.00000000 0.00000000 0.02579200 -0.06649000 0.08151300 0.00000000 -Hg 11.05324650 8.20757294 20.07975197 F 0 0.00000000 0.00000000 0.00000000 0.13312700 -0.05591400 -0.02905500 0.00000000 -Hg 9.28827000 6.57645702 15.39924431 F 0 0.00000000 0.00000000 0.00000000 -0.00573900 -0.11726000 -0.17770000 0.00000000 -Hg 12.94553384 8.10370059 22.50826164 T 1 0.00291900 0.01265200 -0.00481900 0.00291900 0.01265200 -0.00481900 0.00000000 -Hg 11.69957829 12.81960964 18.22877121 F 0 0.00000000 0.00000000 0.00000000 0.13739500 0.03332600 0.05490700 0.00000000 -Hg 7.64198685 11.10342789 17.39967918 F 0 0.00000000 0.00000000 0.00000000 -0.12359200 0.02804800 0.09304800 0.00000000 -Hg 9.23731991 12.48951384 22.33509503 T 1 0.00210900 0.01480600 0.00431000 0.00210900 0.01480600 0.00431000 0.00000000 -Hg 7.77317810 9.19099998 15.05942631 F 0 0.00000000 0.00000000 0.00000000 -0.12737000 -0.04859100 -0.16107600 0.00000000 -Hg 9.53815556 10.82211590 19.73993301 F 0 0.00000000 0.00000000 0.00000000 -0.17904700 -0.00604600 0.07972800 0.00000000 -Sr 10.97842312 9.66132832 16.64409828 F 0 0.00000000 0.00000000 0.00000000 0.15107400 0.22976800 0.08285000 0.00000000 -Sr 12.60507527 11.38650642 21.33324513 T 1 -0.02803600 -0.00932100 0.00443100 -0.02803600 -0.00932100 0.00443100 0.00000000 -Sr 9.49969671 9.10010842 22.91413121 T 1 0.00104500 0.00136800 0.01159600 0.00104500 0.00136800 0.01159600 0.00000000 -Sr 7.84800196 7.73724461 18.49507904 F 0 0.00000000 0.00000000 0.00000000 0.02459100 -0.06915400 0.08232600 0.00000000 -N 8.22419381 10.15759914 27.96973400 T 2 -0.00504100 0.01159800 0.00697800 -0.00504100 0.01159800 0.00697800 0.00000000 -O 8.98716786 9.37294985 28.47485007 T 2 -0.01436500 0.02338900 -0.00885200 -0.01436500 0.02338900 -0.00885200 0.00000000 -O 7.81361134 11.20808618 28.96948982 T 2 0.03304400 -0.01342200 0.00100300 0.03304400 -0.01342200 0.00100300 0.00000000 -H 7.20554294 11.75616952 28.42683063 T 2 0.01755000 -0.03460400 -0.00368400 0.01755000 -0.03460400 -0.00368400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_227_1204_16_100-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_227_1204_16_100-4.xyz deleted file mode 100644 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4.06648397 17.00540543 F 0 0.00000000 0.00000000 0.00000000 -0.14827300 0.04369900 -0.30226100 0.00000000 -Ti 6.67229748 6.89620318 19.82714767 T 1 -0.00463100 -0.01766300 0.01566600 -0.00463100 -0.01766300 0.01566600 0.00000000 -Ti 8.01189041 2.88133454 13.90421104 F 0 0.00000000 0.00000000 0.00000000 -0.20424100 0.04288700 -0.27017400 0.00000000 -Ti 10.83764267 1.15413249 11.22149181 F 0 0.00000000 0.00000000 0.00000000 -0.42023700 0.19706600 -0.25886100 0.00000000 -Ti 9.41815040 5.34284209 17.23881748 T 1 0.01127800 0.00289000 -0.01038900 0.01127800 0.00289000 -0.01038900 0.00000000 -Ti 6.83325911 0.03101662 17.07554054 F 0 0.00000000 0.00000000 0.00000000 0.02277800 -0.02466900 0.10128600 0.00000000 -Ti 5.43744516 4.12851715 13.91218948 F 0 0.00000000 0.00000000 0.00000000 -0.10968200 0.02559000 -0.31190500 0.00000000 -Ti 10.65755323 1.30546969 16.93084406 T 1 0.01661100 -0.00917800 -0.00367900 0.01661100 -0.00917800 -0.00367900 0.00000000 -Ti 9.30953884 5.43068981 13.89035511 F 0 0.00000000 0.00000000 0.00000000 -0.35144800 0.25485900 -0.27267100 0.00000000 -Ti 6.62860441 6.89363670 16.96826553 F 0 0.00000000 0.00000000 0.00000000 0.02423700 0.00778300 -0.07215700 0.00000000 -Ti 8.02441883 2.79613638 11.04486084 F 0 0.00000000 0.00000000 0.00000000 0.25719200 0.12909400 0.45066700 0.00000000 -Ti 10.62045956 8.10195065 13.97356796 F 0 0.00000000 0.00000000 0.00000000 -0.31442700 0.06813600 -0.49071700 0.00000000 -Ti -1.29307444 4.15897862 22.95366477 T 1 0.00218500 -0.02896900 -0.00844900 0.00218500 -0.02896900 -0.00844900 0.00000000 -Ti 6.74836588 6.79977798 13.99540234 F 0 0.00000000 0.00000000 0.00000000 -0.04060400 -0.01188400 -0.08911400 0.00000000 -Ti 8.12459692 2.71996311 17.19264696 T 1 -0.03202700 -0.00945200 -0.00646200 -0.03202700 -0.00945200 -0.00646200 0.00000000 -Ti 10.82511425 1.23933077 14.08084106 F 0 0.00000000 0.00000000 0.00000000 -0.08770600 0.11748300 -0.38461100 0.00000000 -Ti 9.42930031 5.33683109 10.91749096 F 0 0.00000000 0.00000000 0.00000000 -0.03603600 -0.25204400 0.25687200 0.00000000 -Ni 5.93050057 2.13739675 18.44344622 T 1 0.00407200 0.00264100 -0.00620600 0.00407200 0.00264100 -0.00620600 0.00000000 -Ni 4.67288113 6.11523390 15.42372990 F 0 0.00000000 0.00000000 0.00000000 -0.00600100 0.06645600 -0.36170100 0.00000000 -Ni 8.65090084 1.00547826 15.35240841 F 0 0.00000000 0.00000000 0.00000000 0.07484000 0.22922700 0.13785400 0.00000000 -Ni 7.25508690 5.10297871 12.18905830 F 0 0.00000000 0.00000000 0.00000000 0.46811400 -0.41861700 0.34105100 0.00000000 -Ni 8.80281830 7.12748909 15.69669914 F 0 0.00000000 0.00000000 0.00000000 0.03554900 -0.09104200 -0.19423700 0.00000000 -Ni 10.19863224 3.02998877 9.77329350 F 0 0.00000000 0.00000000 0.00000000 0.12415000 0.30055000 0.22141300 0.00000000 -Ni 6.18147421 2.20272350 15.51472664 F 0 0.00000000 0.00000000 0.00000000 -0.03838200 0.06573900 0.01224400 0.00000000 -Ni 4.74075789 6.30540686 21.25082001 T 1 -0.00244900 -0.01154000 0.00845300 -0.00244900 -0.01154000 0.00845300 0.00000000 -Ni 10.03381920 3.38144851 15.34170341 F 0 0.00000000 0.00000000 0.00000000 0.04862700 0.11257700 0.70165300 0.00000000 -Ni 8.63800526 7.47894907 12.17835331 F 0 0.00000000 0.00000000 0.00000000 0.50483000 -0.23172400 0.43986600 0.00000000 -Ni 8.59542751 0.78462249 12.61270809 F 0 0.00000000 0.00000000 0.00000000 -0.21075700 -0.06370500 -0.36179400 0.00000000 -Ni 7.16660027 4.88219459 18.40290794 T 1 0.00266300 0.00919100 0.00485400 0.00266300 0.00919100 0.00485400 0.00000000 -Ni 11.27224445 5.93024397 15.53438091 F 0 0.00000000 0.00000000 0.00000000 -0.15030200 -0.22690000 -0.01507100 0.00000000 -Ni 12.66805840 1.83274364 9.61097622 F 0 0.00000000 0.00000000 0.00000000 0.44943900 -0.12279700 0.09906500 0.00000000 -Ni 7.41989994 4.75151920 15.70740414 F 0 0.00000000 0.00000000 0.00000000 0.08980200 0.00173800 -0.08458900 0.00000000 -Ni 8.72912512 0.63506240 18.47507660 T 1 0.00015300 -0.00414700 0.00511500 0.00015300 -0.00414700 0.00511500 0.00000000 -Ni 8.69570277 7.50931204 18.34678849 T 1 -0.00971100 0.00252800 -0.00157900 -0.00971100 0.00252800 -0.00157900 0.00000000 -Ni 10.25410557 3.25084472 12.51299381 F 0 0.00000000 0.00000000 0.00000000 -0.02495200 0.01336300 -0.11126500 0.00000000 -C 7.35379792 1.12515128 24.98500036 T 2 -0.00207300 0.02191500 -0.02411700 -0.00207300 0.02191500 -0.02411700 0.00000000 -C 6.85866271 0.17968110 26.07758512 T 2 -0.00412100 -0.00936500 0.01013200 -0.00412100 -0.00936500 0.01013200 0.00000000 -H 7.83571514 0.55751111 24.17086680 T 2 0.00390100 -0.01166700 -0.01726000 0.00390100 -0.01166700 -0.01726000 0.00000000 -H 8.11243921 1.82485101 25.39324932 T 2 0.01522200 0.01243900 0.00674100 0.01522200 0.01243900 0.00674100 0.00000000 -H 5.83388881 2.38828406 25.01896559 T 2 -0.01058400 0.02002600 0.01740400 -0.01058400 0.02002600 0.01740400 0.00000000 -H 3.30549898 7.68314694 28.44264347 T 2 -0.01946000 -0.02237900 -0.01621700 -0.01946000 -0.02237900 -0.01621700 0.00000000 -H 6.41538033 0.73696286 26.92181872 T 2 -0.01706400 0.01622100 0.01468700 -0.01706400 0.01622100 0.01468700 0.00000000 -H 4.90437880 7.77681866 29.23845796 T 2 0.02249700 -0.00378400 0.01300000 0.02249700 -0.00378400 0.01300000 0.00000000 -O 6.29009959 1.85914144 24.33993760 T 2 -0.00475100 -0.00878100 -0.04388200 -0.00475100 -0.00878100 -0.04388200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz deleted file mode 100644 index 3d3b142a0..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_249_10303_1_111-1.xyz +++ /dev/null @@ -1,680 +0,0 @@ -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-324.95789954 energy=-324.95789954 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-324.94823125 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00267700 -0.44535400 -0.74296600 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.04746300 -0.24654300 0.02615700 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00252200 0.49396400 -0.59227000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00215900 1.14190200 -0.23464000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00928100 -0.03956600 0.13079300 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00131600 -0.07930700 0.59536900 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00528300 -1.62716400 1.30403900 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.02938400 0.37252100 0.13952000 0.00000000 -Al 2.13600907 4.56965423 18.40109701 T 1 -0.01366200 -0.01640100 -0.00864800 -0.01366200 -0.01640100 -0.00864800 0.00000000 -Al 4.10080590 4.61245991 20.38068821 T 1 -0.00357100 -0.00145800 0.01360300 -0.00357100 -0.00145800 0.01360300 0.00000000 -Al 2.13013369 1.45344512 18.50562644 T 1 0.00527300 -0.00360300 -0.01832500 0.00527300 -0.00360300 -0.01832500 0.00000000 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00658400 0.21772600 -0.35760700 0.00000000 -Ni 8.53061740 0.06926472 18.27231188 T 1 -0.00063300 -0.00804500 0.00433500 -0.00063300 -0.00804500 0.00433500 0.00000000 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00214900 0.12929600 -0.39552900 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00293200 0.02430400 0.02727800 0.00000000 -Pt 4.27540703 2.98285231 18.42553352 T 1 -0.00984200 0.00772200 -0.00663100 -0.00984200 0.00772200 -0.00663100 0.00000000 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00824400 -0.42561900 -0.78026400 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00004500 -0.24975000 0.05463000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00974500 0.50850100 -0.55153800 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00393700 1.11571500 -0.24177000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00349900 0.02775200 -0.08134800 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00628100 -0.06816600 0.56943800 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00652700 -1.59756400 1.30923000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00544300 0.40362400 0.10309500 0.00000000 -Al 4.27157057 10.55825083 20.63630748 T 1 -0.01418100 0.00363300 0.00995400 -0.01418100 0.00363300 0.00995400 0.00000000 -Al 6.39640954 10.67808385 22.56585360 T 1 0.00701400 -0.01442100 0.02074200 0.00701400 -0.01442100 0.02074200 0.00000000 -Al 4.25343023 7.49452598 20.59519230 T 1 -0.02146600 0.00023100 -0.01308700 -0.02146600 0.00023100 -0.01308700 0.00000000 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00328700 0.06416500 0.00658000 0.00000000 -Ni 10.66924855 6.08222618 20.38887918 T 1 -0.00424500 0.00768000 0.00358900 -0.00424500 0.00768000 0.00358900 0.00000000 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.18370000 0.07897100 -0.19047200 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.01949800 0.09860500 -0.06080100 0.00000000 -Pt 6.39936202 9.02091763 20.54147720 T 1 0.00208500 -0.01416700 -0.00377300 0.00208500 -0.01416700 -0.00377300 0.00000000 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00221800 -0.42237400 -0.75755000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.04873800 -0.24385300 0.02398500 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00263500 0.50441700 -0.57035900 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00695300 1.14259100 -0.23455900 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00133600 -0.04157600 0.13103600 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00127800 -0.05737000 0.58464600 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00509900 -1.61710800 1.30165700 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.01658000 0.36896400 0.13775200 0.00000000 -Al 6.39717746 4.55279119 18.52098982 T 1 0.00748600 -0.00687300 -0.00310300 0.00748600 -0.00687300 -0.00310300 0.00000000 -Al 8.70581920 4.61687723 20.38079558 T 1 -0.00236000 -0.02268100 -0.00199000 -0.00236000 -0.02268100 -0.00199000 0.00000000 -Al 6.39844843 1.44608003 18.50580511 T 1 -0.00206200 0.00158800 -0.00703900 -0.00206200 0.00158800 -0.00703900 0.00000000 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00719700 0.22088600 -0.35855100 0.00000000 -Ni 4.26110207 0.06898293 18.27298986 T 1 0.00801300 -0.00550000 0.00322000 0.00801300 -0.00550000 0.00322000 0.00000000 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00129000 0.09731200 -0.37932700 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00414200 0.04677000 0.06253600 0.00000000 -Pt 8.52044493 2.98697926 18.42424093 T 1 0.00635000 0.01084700 0.00426300 0.00635000 0.01084700 0.00426300 0.00000000 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00481800 -0.42471300 -0.77848300 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00265800 -0.24701800 0.05401100 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.01466400 0.50707400 -0.55086900 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00299900 1.14214900 -0.22196300 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00317600 -0.04177400 0.23741700 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00208900 -0.06724500 0.56821800 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.01418400 -1.59470800 1.30653700 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00694400 0.35926600 0.10364400 0.00000000 -Al 8.52716309 10.55853345 20.63668591 T 1 -0.00370900 0.00115800 0.00894700 -0.00370900 0.00115800 0.00894700 0.00000000 -Al 10.66143357 10.68382882 22.57181777 T 1 0.00664500 -0.00056900 0.01729800 0.00664500 -0.00056900 0.01729800 0.00000000 -Al 8.55082892 7.49359915 20.59161639 T 1 -0.00094100 0.00574200 -0.01024400 -0.00094100 0.00574200 -0.01024400 0.00000000 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00286100 0.34835300 -0.44190800 0.00000000 -Ni 6.39813902 6.01592314 20.61240499 T 1 0.01083100 0.00672100 0.00614300 0.01083100 0.00672100 0.00614300 0.00000000 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.18542300 0.07275900 -0.19757000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.02212000 0.09699600 -0.06338200 0.00000000 -Pt 10.66458918 9.03936769 20.55636590 T 1 0.00632700 -0.00178500 -0.00207400 0.00632700 -0.00178500 -0.00207400 0.00000000 -N 6.44443185 5.26338117 23.51403740 T 2 -0.01348500 -0.00651500 0.03718600 -0.01348500 -0.00651500 0.03718600 0.00000000 -N 6.42080101 5.51666347 22.40108796 T 2 0.00235500 0.00888700 -0.04820500 0.00235500 0.00888700 -0.04820500 0.00000000 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.8077217 energy=-324.8077217 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13145855 4.55505255 18.44378995 T 1 0.00248200 0.00260700 -0.01042900 0.00248200 0.00260700 -0.01042900 -Al 4.15595039 4.63455660 20.40791663 T 1 -0.02326900 -0.00246200 0.00006500 -0.02326900 -0.00246200 0.00006500 -Al 2.13093129 1.45982287 18.49684346 T 1 0.00097800 -0.00171700 -0.00147700 0.00097800 -0.00171700 -0.00147700 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53030369 0.07146778 18.27418419 T 1 0.00321900 0.00929700 -0.00531800 0.00321900 0.00929700 -0.00531800 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.27583687 2.99922572 18.42391864 T 1 0.00825600 0.00977700 0.00091200 0.00825600 0.00977700 0.00091200 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26901060 10.55891606 20.63788908 T 1 -0.00179800 -0.00471100 0.00282600 -0.00179800 -0.00471100 0.00282600 -Al 6.39770797 10.67996989 22.57029173 T 1 0.00007800 -0.00174400 -0.00035300 0.00007800 -0.00174400 -0.00035300 -Al 4.24830940 7.49144187 20.60604412 T 1 0.00367300 0.01044900 -0.00481200 0.00367300 0.01044900 -0.00481200 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66238404 6.08153288 20.39346260 T 1 0.00096500 -0.00746700 0.00284300 0.00096500 -0.00746700 0.00284300 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39608220 9.01670837 20.55084874 T 1 0.00034300 0.00231900 -0.01061300 0.00034300 0.00231900 -0.01061300 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39701399 4.55778423 18.56883410 T 1 -0.00179400 0.02277200 0.03852400 -0.00179400 0.02277200 0.03852400 -Al 8.63785958 4.63494371 20.40856909 T 1 0.02425400 -0.00295100 -0.00139000 0.02425400 -0.00295100 -0.00139000 -Al 6.39653937 1.45172008 18.50242186 T 1 0.00287800 0.00661000 0.00137900 0.00287800 0.00661000 0.00137900 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26285715 0.07170412 18.27430839 T 1 -0.00288700 0.00638400 -0.00522200 -0.00288700 0.00638400 -0.00522200 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.51692919 2.99980063 18.42458855 T 1 -0.01205700 0.00641500 0.00106000 -0.01205700 0.00641500 0.00106000 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52499548 10.55839168 20.63804206 T 1 0.00195300 -0.00338100 0.00234000 0.00195300 -0.00338100 0.00234000 -Al 10.66290919 10.68720731 22.57435529 T 1 -0.00076600 -0.00655900 -0.00196000 -0.00076600 -0.00655900 -0.00196000 -Al 8.54555338 7.49120246 20.60574823 T 1 -0.00556200 0.01066200 -0.00377100 -0.00556200 0.01066200 -0.00377100 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39600680 6.03788803 20.69186259 T 1 0.00116400 -0.08172100 0.34039100 0.00116400 -0.08172100 0.34039100 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66191115 9.03647090 20.55649731 T 1 0.00167800 0.00946300 0.00244200 0.00167800 0.00946300 0.00244200 -N 6.40129599 5.44602954 23.87363345 T 2 -0.00305800 0.08088900 -0.34378800 -0.00305800 0.08088900 -0.34378800 -N 6.39803857 5.65494513 22.75535125 T 2 -0.00046900 0.02942800 -0.35485000 -0.00046900 0.02942800 -0.35485000 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.70184324 energy=-324.70184324 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13173390 4.55391163 18.44974564 T 1 -0.00060500 -0.00558500 -0.00686000 -0.00060500 -0.00558500 -0.00686000 -Al 4.16945122 4.63780065 20.40822813 T 1 0.00441200 -0.00192900 0.00192600 0.00441200 -0.00192900 0.00192600 -Al 2.13074657 1.45821629 18.49936679 T 1 0.00090600 -0.00002500 -0.00079500 0.00090600 -0.00002500 -0.00079500 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53074398 0.07031268 18.27487207 T 1 0.00016400 0.00389900 -0.00616300 0.00016400 0.00389900 -0.00616300 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.27113622 2.99513829 18.42125294 T 1 0.00042500 0.00015100 -0.00292900 0.00042500 0.00015100 -0.00292900 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26856043 10.55845963 20.63810201 T 1 0.00290100 0.00012600 -0.00064400 0.00290100 0.00012600 -0.00064400 -Al 6.39734219 10.67977961 22.57045673 T 1 0.00064200 -0.00112900 -0.00176500 0.00064200 -0.00112900 -0.00176500 -Al 4.24669374 7.48791215 20.60725538 T 1 0.00617000 0.00322000 0.00161500 0.00617000 0.00322000 0.00161500 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66233396 6.08074715 20.39953374 T 1 0.00183100 0.00162400 -0.01168500 0.00183100 0.00162400 -0.01168500 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39601108 9.01454882 20.55544488 T 1 -0.00062500 0.00220400 -0.00457700 -0.00062500 0.00220400 -0.00457700 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39706814 4.54185702 18.54489571 T 1 -0.00141200 -0.00124700 0.00472600 -0.00141200 -0.00124700 0.00472600 -Al 8.62503824 4.63810658 20.40902008 T 1 -0.00705000 -0.00125100 -0.00071300 -0.00705000 -0.00125100 -0.00071300 -Al 6.39684380 1.45190226 18.50325660 T 1 -0.00024600 0.00282100 -0.00079900 -0.00024600 0.00282100 -0.00079900 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26253760 0.07021131 18.27435494 T 1 -0.00064900 0.00233200 -0.00514600 -0.00064900 0.00233200 -0.00514600 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52085145 2.99567795 18.42178058 T 1 0.00052000 0.00112100 -0.00253700 0.00052000 0.00112100 -0.00253700 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52543780 10.55790349 20.63774451 T 1 -0.00187600 0.00151200 0.00022500 -0.00187600 0.00151200 0.00022500 -Al 10.66289845 10.68614701 22.57401712 T 1 -0.00042600 -0.00163900 0.00099000 -0.00042600 -0.00163900 0.00099000 -Al 8.54699596 7.48830762 20.60710760 T 1 -0.00566200 0.00268700 0.00227700 -0.00566200 0.00268700 0.00227700 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39623363 6.07996190 20.50441046 T 1 -0.00010600 -0.00104200 0.00190100 -0.00010600 -0.00104200 0.00190100 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66229558 9.03571161 20.55575401 T 1 -0.00064400 0.00192500 0.00083900 -0.00064400 0.00192500 0.00083900 -N 6.40214213 5.40292942 24.05857377 T 2 -0.00067000 0.00745900 -0.02644800 -0.00067000 0.00745900 -0.02644800 -N 6.39720967 5.64323177 22.95470344 T 2 -0.00063100 -0.00136500 0.01954900 -0.00063100 -0.00136500 0.01954900 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.76036234 energy=-324.76036234 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13145223 4.54771980 18.46651105 T 1 -0.00130100 -0.00614500 0.01271000 -0.00130100 -0.00614500 0.01271000 -Al 4.20702343 4.64936453 20.41626003 T 1 0.01907100 0.00212100 -0.00080400 0.01907100 0.00212100 -0.00080400 -Al 2.13083834 1.45585629 18.50278147 T 1 0.00100500 -0.00157900 -0.00373800 0.00100500 -0.00157900 -0.00373800 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53121906 0.06760266 18.27088559 T 1 -0.00396300 0.00080800 0.00509100 -0.00396300 0.00080800 0.00509100 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26628531 2.99308045 18.42160496 T 1 -0.00207400 -0.00093400 -0.00203400 -0.00207400 -0.00093400 -0.00203400 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26670101 10.55459820 20.63755265 T 1 0.00010500 0.00659100 -0.00033300 0.00010500 0.00659100 -0.00033300 -Al 6.39765175 10.67893148 22.56945908 T 1 0.00037000 0.00001500 -0.00318800 0.00037000 0.00001500 -0.00318800 -Al 4.25339660 7.48084481 20.61118735 T 1 0.00071400 -0.00243900 0.00641400 0.00071400 -0.00243900 0.00641400 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66229461 6.08127968 20.39796900 T 1 0.00009800 -0.00286600 0.00687900 0.00009800 -0.00286600 0.00687900 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39566580 9.01560984 20.55432213 T 1 0.00051300 -0.00224300 -0.00111700 0.00051300 -0.00224300 -0.00111700 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39681000 4.53165011 18.52242466 T 1 -0.00126000 -0.00033500 -0.00990300 -0.00126000 -0.00033500 -0.00990300 -Al 8.58631393 4.64854103 20.41642887 T 1 -0.01768800 0.00662200 -0.00085000 -0.01768800 0.00662200 -0.00085000 -Al 6.39676597 1.45229868 18.50406847 T 1 0.00037100 -0.00339500 -0.00648100 0.00037100 -0.00339500 -0.00648100 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26281165 0.06787049 18.27102810 T 1 0.00240500 -0.00112100 0.00524400 0.00240500 -0.00112100 0.00524400 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52527113 2.99351395 18.42163817 T 1 0.00382400 -0.00126200 -0.00211700 0.00382400 -0.00126200 -0.00211700 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52697121 10.55458010 20.63752747 T 1 0.00100000 0.00637200 0.00013500 0.00100000 0.00637200 0.00013500 -Al 10.66320949 10.68299058 22.57299205 T 1 -0.00003000 0.00560400 -0.00490600 -0.00003000 0.00560400 -0.00490600 -Al 8.54005745 7.48064539 20.61159752 T 1 -0.00329900 -0.00405200 0.00633600 -0.00329900 -0.00405200 0.00633600 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39651206 6.08689405 20.41965716 T 1 0.00019600 -0.00590800 -0.04166800 0.00019600 -0.00590800 -0.04166800 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66178417 9.02893133 20.55563578 T 1 0.00095500 -0.00386900 -0.00079400 0.00095500 -0.00386900 -0.00079400 -N 6.41233927 5.26516910 24.29451129 T 2 0.00456800 -0.06649600 0.12967500 0.00456800 -0.06649600 0.12967500 -N 6.39303224 5.68129144 23.24779514 T 2 -0.00305800 0.02402700 0.15026200 -0.00305800 0.02402700 0.15026200 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.84839507 energy=-324.84839507 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13071368 4.54126659 18.48300553 T 1 0.00171500 -0.00634100 0.00938600 0.00171500 -0.00634100 0.00938600 -Al 4.23657326 4.65514177 20.42353369 T 1 0.01235200 0.00384100 0.00242000 0.01235200 0.00384100 0.00242000 -Al 2.13048439 1.45437443 18.50224379 T 1 0.00257900 -0.00263100 0.00173100 0.00257900 -0.00263100 0.00173100 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53084831 0.06651113 18.27019951 T 1 -0.00366500 -0.00080000 0.00061300 -0.00366500 -0.00080000 0.00061300 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26351110 2.99338928 18.42215421 T 1 0.00088600 0.00129800 0.00167700 0.00088600 0.00129800 0.00167700 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26508413 10.55384227 20.63629981 T 1 0.00120900 -0.00179500 -0.00014300 0.00120900 -0.00179500 -0.00014300 -Al 6.39719624 10.67820399 22.56884161 T 1 0.00061700 -0.00172600 -0.00232300 0.00061700 -0.00172600 -0.00232300 -Al 4.25903720 7.47496339 20.62076782 T 1 0.00431500 0.00293700 0.00083200 0.00431500 0.00293700 0.00083200 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66248455 6.08158304 20.39829079 T 1 0.00000500 -0.00090200 0.00632500 0.00000500 -0.00090200 0.00632500 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39553475 9.01585521 20.55365378 T 1 0.00145100 0.00369400 -0.00300500 0.00145100 0.00369400 -0.00300500 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39669619 4.52988132 18.50862903 T 1 -0.00213300 0.00144300 -0.00896400 -0.00213300 0.00144300 -0.00896400 -Al 8.55688669 4.65533091 20.42351381 T 1 -0.01139900 0.00113700 0.00342200 -0.01139900 0.00113700 0.00342200 -Al 6.39660497 1.45252835 18.50339693 T 1 -0.00025500 -0.00099300 -0.00256800 -0.00025500 -0.00099300 -0.00256800 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26291445 0.06665515 18.27063434 T 1 0.00244900 -0.00093500 -0.00129300 0.00244900 -0.00093500 -0.00129300 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52755719 2.99346369 18.42189689 T 1 0.00199500 0.00046100 0.00300400 0.00199500 0.00046100 0.00300400 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52865338 10.55390572 20.63656022 T 1 -0.00190700 -0.00175100 0.00107100 -0.00190700 -0.00175100 0.00107100 -Al 10.66362700 10.68188711 22.57090627 T 1 -0.00073500 0.00010000 0.00007500 -0.00073500 0.00010000 0.00007500 -Al 8.53419988 7.47472818 20.62098332 T 1 -0.00560100 0.00262200 0.00205200 -0.00560100 0.00262200 0.00205200 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39690682 6.08271629 20.39599090 T 1 -0.00147500 -0.00772100 -0.01016300 -0.00147500 -0.00772100 -0.01016300 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66118883 9.02207101 20.55635836 T 1 0.00192000 -0.00346700 0.00085900 0.00192000 -0.00346700 0.00085900 -N 6.42986314 5.09927308 24.48977356 T 2 0.00415000 -0.05556300 0.07022100 0.00415000 -0.05556300 0.07022100 -N 6.38526360 5.74920540 23.57119220 T 2 -0.00247600 0.01949600 0.16974900 -0.00247600 0.01949600 0.16974900 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.91142598 energy=-324.91142598 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13126615 4.53799949 18.49502613 T 1 -0.00125500 -0.00449400 0.00278600 -0.00125500 -0.00449400 0.00278600 -Al 4.25294483 4.65977472 20.43013413 T 1 0.00646200 -0.00031700 -0.00207400 0.00646200 -0.00031700 -0.00207400 -Al 2.13110697 1.45272330 18.50276793 T 1 0.00072700 0.00215400 0.00038400 0.00072700 0.00215400 0.00038400 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53027069 0.06541696 18.26805301 T 1 -0.00374900 0.00015800 0.00658500 -0.00374900 0.00015800 0.00658500 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26256000 2.99477571 18.42387531 T 1 0.00229400 0.00144200 -0.00027200 0.00229400 0.00144200 -0.00027200 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26452311 10.55199365 20.63530837 T 1 -0.00292700 0.00443500 0.00180100 -0.00292700 0.00443500 0.00180100 -Al 6.39727755 10.67794135 22.56814730 T 1 0.00043000 -0.00017900 -0.00022600 0.00043000 -0.00017900 -0.00022600 -Al 4.26383788 7.47233337 20.62732170 T 1 -0.00455300 0.00547200 0.00303200 -0.00455300 0.00547200 0.00303200 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66271000 6.08427236 20.40173086 T 1 -0.00083300 -0.00114000 -0.00343700 -0.00083300 -0.00114000 -0.00343700 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39561949 9.01641856 20.55389120 T 1 0.00062300 -0.00055700 -0.00251500 0.00062300 -0.00055700 -0.00251500 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39716588 4.53071164 18.50146679 T 1 -0.00091900 0.00679200 0.00414200 -0.00091900 0.00679200 0.00414200 -Al 8.54193991 4.65969662 20.43032404 T 1 -0.00427100 -0.00149800 -0.00357300 -0.00427100 -0.00149800 -0.00357300 -Al 6.39675467 1.45373566 18.50363274 T 1 -0.00006200 -0.00533100 -0.00370000 -0.00006200 -0.00533100 -0.00370000 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26354285 0.06533660 18.26860902 T 1 0.00406200 0.00124500 0.00394200 0.00406200 0.00124500 0.00394200 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52951612 2.99436886 18.42403358 T 1 -0.00111800 0.00237200 -0.00031700 -0.00111800 0.00237200 -0.00031700 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52936788 10.55217859 20.63532152 T 1 0.00135300 0.00437300 0.00275300 0.00135300 0.00437300 0.00275300 -Al 10.66337514 10.68011629 22.57006464 T 1 0.00031400 0.00399400 -0.00175400 0.00031400 0.00399400 -0.00175400 -Al 8.52947378 7.47210512 20.62751137 T 1 0.00503600 0.00594000 0.00284000 0.00503600 0.00594000 0.00284000 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39753604 6.08111447 20.39315288 T 1 -0.00295900 -0.00300300 0.00285300 -0.00295900 -0.00300300 0.00285300 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66115111 9.01838471 20.55759929 T 1 0.00211200 -0.01076500 -0.00237100 0.00211200 -0.01076500 -0.00237100 -N 6.44182236 4.97145125 24.67717591 T 2 0.00575300 -0.06421500 0.06081400 0.00575300 -0.06421500 0.06081400 -N 6.37502701 5.79420094 23.91213497 T 2 -0.00454300 0.04477200 0.07943700 -0.00454300 0.04477200 0.07943700 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.9491904 energy=-324.9491904 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13143129 4.53719642 18.49969306 T 1 -0.00127400 -0.00596700 0.00120500 -0.00127400 -0.00596700 0.00120500 -Al 4.26032546 4.66223915 20.43368472 T 1 0.00070400 -0.00187500 -0.00180100 0.00070400 -0.00187500 -0.00180100 -Al 2.13085462 1.45409376 18.50345601 T 1 0.00171700 -0.00163400 -0.00193600 0.00171700 -0.00163400 -0.00193600 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53032401 0.06576554 18.26867187 T 1 -0.00173500 0.00014100 0.00447000 -0.00173500 0.00014100 0.00447000 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26271586 2.99632335 18.42505339 T 1 0.00061600 -0.00167200 -0.00238100 0.00061600 -0.00167200 -0.00238100 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26384125 10.55270599 20.63551493 T 1 0.00050500 0.00014200 -0.00010100 0.00050500 0.00014200 -0.00010100 -Al 6.39763689 10.67869659 22.56827437 T 1 -0.00023500 0.00093200 0.00064800 -0.00023500 0.00093200 0.00064800 -Al 4.26503202 7.47210651 20.63245966 T 1 -0.00400600 0.00216300 0.00055600 -0.00400600 0.00216300 0.00055600 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66269974 6.08578269 20.40147692 T 1 0.00006600 -0.00050500 0.00484400 0.00006600 -0.00050500 0.00484400 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39585632 9.01654620 20.55407961 T 1 -0.00018900 0.00079900 0.00446700 -0.00018900 0.00079900 0.00446700 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39702196 4.53285820 18.50039766 T 1 -0.00038200 0.00520100 0.00519100 -0.00038200 0.00520100 0.00519100 -Al 8.53514515 4.66212683 20.43369966 T 1 0.00004200 -0.00103500 -0.00226900 0.00004200 -0.00103500 -0.00226900 -Al 6.39672249 1.45374999 18.50385508 T 1 0.00026900 -0.00065600 -0.00473400 0.00026900 -0.00065600 -0.00473400 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26330860 0.06544667 18.26880644 T 1 0.00154200 0.00155200 0.00211500 0.00154200 0.00155200 0.00211500 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52928333 2.99640161 18.42508611 T 1 -0.00101300 -0.00183900 -0.00297100 -0.00101300 -0.00183900 -0.00297100 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53027322 10.55237786 20.63518075 T 1 0.00017200 0.00228200 0.00229900 0.00017200 0.00228200 0.00229900 -Al 10.66358021 10.68074836 22.56923708 T 1 -0.00035300 -0.00050800 0.00104800 -0.00035300 -0.00050800 0.00104800 -Al 8.52887591 7.47203110 20.63183408 T 1 0.00375500 0.00324000 0.00157200 0.00375500 0.00324000 0.00157200 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39737981 6.08180709 20.39681577 T 1 -0.00100100 0.00310300 -0.00669100 -0.00100100 0.00310300 -0.00669100 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66197098 9.01580783 20.55759941 T 1 -0.00135400 -0.00379900 0.00212900 -0.00135400 -0.00379900 0.00212900 -N 6.45640516 4.86049164 24.79855143 T 2 0.00199800 -0.00447500 0.01201000 0.00199800 -0.00447500 0.01201000 -N 6.37712075 5.86785269 24.30264954 T 2 0.00209400 -0.00957100 0.06359000 0.00209400 -0.00957100 0.06359000 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.967393 energy=-324.967393 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13103975 4.53530647 18.50217512 T 1 0.00108500 0.00006900 -0.00165900 0.00108500 0.00006900 -0.00165900 -Al 4.26336226 4.66323074 20.43577859 T 1 -0.00008400 -0.00090300 -0.00234000 -0.00008400 -0.00090300 -0.00234000 -Al 2.13089415 1.45412486 18.50201383 T 1 0.00110000 0.00370500 0.00362100 0.00110000 0.00370500 0.00362100 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53020749 0.06764372 18.27038008 T 1 -0.00197900 -0.00257500 -0.00356000 -0.00197900 -0.00257500 -0.00356000 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26278561 2.99780771 18.42485005 T 1 0.00019600 -0.00311500 0.00131200 0.00019600 -0.00311500 0.00131200 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26403298 10.55369310 20.63598518 T 1 -0.00104300 -0.00239700 0.00173100 -0.00104300 -0.00239700 0.00173100 -Al 6.39787660 10.68072553 22.56943694 T 1 -0.00050000 -0.00280900 0.00229500 -0.00050000 -0.00280900 0.00229500 -Al 4.26442831 7.47273760 20.63530470 T 1 -0.00166800 0.00204400 -0.00128000 -0.00166800 0.00204400 -0.00128000 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66297583 6.08465238 20.40092977 T 1 -0.00121700 0.00187000 0.00977600 -0.00121700 0.00187000 0.00977600 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39582473 9.01738074 20.55657384 T 1 0.00049700 -0.00348000 0.00029300 0.00049700 -0.00348000 0.00029300 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39705601 4.53370934 18.50251823 T 1 0.00022900 0.00718600 0.00175100 0.00022900 0.00718600 0.00175100 -Al 8.53200256 4.66368318 20.43615397 T 1 0.00008300 -0.00142000 -0.00387100 0.00008300 -0.00142000 -0.00387100 -Al 6.39669482 1.45424201 18.50268015 T 1 -0.00027500 0.00261400 0.00070100 -0.00027500 0.00261400 0.00070100 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26356455 0.06765392 18.27079136 T 1 0.00260000 -0.00231300 -0.00533900 0.00260000 -0.00231300 -0.00533900 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52883138 2.99743658 18.42526323 T 1 -0.00082700 -0.00121600 -0.00040100 -0.00082700 -0.00121600 -0.00040100 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53009474 10.55370313 20.63608909 T 1 0.00047700 -0.00200400 0.00151800 0.00047700 -0.00200400 0.00151800 -Al 10.66366742 10.68143879 22.57041508 T 1 -0.00049000 -0.00150100 -0.00120700 -0.00049000 -0.00150100 -0.00120700 -Al 8.52943083 7.47275595 20.63474798 T 1 -0.00024600 0.00131900 -0.00162100 -0.00024600 0.00131900 -0.00162100 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39688229 6.08482430 20.39949059 T 1 0.00077600 -0.00394900 0.00722000 0.00077600 -0.00394900 0.00722000 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66146260 9.01617649 20.55816225 T 1 0.00174700 -0.00156500 0.00050900 0.00174700 -0.00156500 0.00050900 -N 6.50808754 4.71312278 25.23336068 T 2 -0.00216300 0.01039100 -0.00982000 -0.00216300 0.01039100 -0.00982000 -N 6.31480585 5.65802623 24.65320463 T 2 0.00309900 -0.01112500 0.03562300 0.00309900 -0.01112500 0.03562300 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-324.96563555 energy=-324.96563555 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.13120655 4.53519842 18.50005370 T 1 -0.00024300 0.00292500 0.00261000 -0.00024300 0.00292500 0.00261000 -Al 4.26205393 4.66326866 20.43427690 T 1 -0.00091900 -0.00169400 0.00461500 -0.00091900 -0.00169400 0.00461500 -Al 2.13111540 1.45477799 18.50223309 T 1 -0.00067200 -0.00137500 0.00091700 -0.00067200 -0.00137500 0.00091700 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53013442 0.06722876 18.26964098 T 1 -0.00128300 -0.00172000 0.00065300 -0.00128300 -0.00172000 0.00065300 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26327075 2.99725735 18.42491065 T 1 -0.00022900 -0.00038900 0.00145600 -0.00022900 -0.00038900 0.00145600 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 4.26437871 10.55356580 20.63568943 T 1 -0.00059600 -0.00212800 0.00062800 -0.00059600 -0.00212800 0.00062800 -Al 6.39813091 10.68054966 22.56987941 T 1 -0.00095400 0.00177100 0.00001700 -0.00095400 0.00177100 0.00001700 -Al 4.26283363 7.47299595 20.63553311 T 1 0.00319000 -0.00128300 -0.00183800 0.00319000 -0.00128300 -0.00183800 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 10.66259854 6.08365944 20.40113768 T 1 -0.00035500 0.00292900 0.00342000 -0.00035500 0.00292900 0.00342000 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39577867 9.01538937 20.55842049 T 1 0.00079900 -0.00162400 -0.00203000 0.00079900 -0.00162400 -0.00203000 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.39709093 4.53430586 18.50345108 T 1 -0.00044100 0.00297300 0.00063000 -0.00044100 0.00297300 0.00063000 -Al 8.53328339 4.66330944 20.43481619 T 1 0.00056400 -0.00084400 0.00242700 0.00056400 -0.00084400 0.00242700 -Al 6.39687457 1.45456674 18.50265267 T 1 -0.00035100 -0.00220100 0.00028000 -0.00035100 -0.00220100 0.00028000 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 4.26400507 0.06726623 18.27027799 T 1 -0.00096400 0.00003600 -0.00113200 -0.00096400 0.00003600 -0.00113200 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.52826243 2.99724106 18.42483444 T 1 0.00339800 0.00114600 0.00221200 0.00339800 0.00114600 0.00221200 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.52950098 10.55395441 20.63595371 T 1 0.00057800 -0.00329700 -0.00050600 0.00057800 -0.00329700 -0.00050600 -Al 10.66341288 10.68077653 22.57034088 T 1 0.00052000 0.00237000 -0.00208800 0.00052000 0.00237000 -0.00208800 -Al 8.53051507 7.47304431 20.63506768 T 1 -0.00376700 -0.00209800 -0.00062800 -0.00376700 -0.00209800 -0.00062800 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 6.39689879 6.08601730 20.40022236 T 1 -0.00054600 0.00181900 0.00204200 -0.00054600 0.00181900 0.00204200 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.66111386 9.01611610 20.55818845 T 1 0.00265700 0.00001000 0.00042100 0.00265700 0.00001000 0.00042100 -N 6.46679888 4.62803021 25.74926536 T 2 0.00023400 0.00355700 -0.01924300 0.00023400 0.00355700 -0.01924300 -N 6.38783887 5.02251042 24.69801799 T 2 -0.00164000 -0.00919700 0.04473400 -0.00164000 -0.00919700 0.04473400 -66 -Lattice="8.531410217285156 0.0 5.223981999171107e-16 4.265705108642578 12.035551071166992 4.265705108642578 0.0 0.0 29.859935760498047" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-324.96892148 energy=-324.96892148 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-324.9641706 pbc="T T T" -Al 2.13285255 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00166100 -0.43930400 -0.75890900 0.00000000 -Al 4.26570511 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00004400 -0.26212800 0.07100100 0.00000000 -Al 2.13285255 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00181700 0.50326100 -0.56486900 0.00000000 -Al 4.26570511 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00274000 1.13012900 -0.23714600 0.00000000 -Ni 0.00000000 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00499300 -0.03826300 0.14006800 0.00000000 -Ni 2.13285255 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00210200 -0.06072200 0.58542200 0.00000000 -Pt 2.13285255 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00394100 -1.61822500 1.31522200 0.00000000 -Pt 4.26570511 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00822200 0.37775800 0.14735900 0.00000000 -Al 2.13349630 4.53979461 18.49602841 T 1 -0.00618000 -0.02286800 -0.00047000 -0.00618000 -0.02286800 -0.00047000 0.00000000 -Al 4.26039973 4.66124650 20.43334364 T 1 0.01010600 0.00318600 0.01390400 0.01010600 0.00318600 0.01390400 0.00000000 -Al 2.13334295 1.45329086 18.50662084 T 1 -0.00519100 0.00822600 -0.01577800 -0.00519100 0.00822600 -0.01577800 0.00000000 -Al 4.26570511 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00024300 0.24497800 -0.33522100 0.00000000 -Ni 8.53057911 0.06473478 18.26729793 T 1 0.00151500 0.00303600 0.01028700 0.00151500 0.00303600 0.01028700 0.00000000 -Ni 2.13285255 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00062600 0.10101200 -0.38374400 0.00000000 -Pt 2.13285255 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00032500 0.06153900 0.01287300 0.00000000 -Pt 4.26749463 2.99667086 18.42511104 T 1 -0.02690200 -0.00513400 -0.00049000 -0.02690200 -0.00513400 -0.00049000 0.00000000 -Al 4.26570511 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00144200 -0.43908200 -0.75934100 0.00000000 -Al 6.39855766 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00051800 -0.26163200 0.07053600 0.00000000 -Al 4.26570511 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00134800 0.50369700 -0.56418600 0.00000000 -Al 6.39855766 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00221000 1.13000000 -0.23718900 0.00000000 -Ni 2.13285255 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00473000 -0.03650300 0.13468800 0.00000000 -Ni 4.26570511 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00186500 -0.06055900 0.58580800 0.00000000 -Pt 4.26570511 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00367800 -1.61824000 1.31505900 0.00000000 -Pt 6.39855766 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00645000 0.37777300 0.14682400 0.00000000 -Al 4.26642353 10.55351899 20.63336339 T 1 -0.00753500 -0.00365700 -0.00078600 -0.00753500 -0.00365700 -0.00078600 0.00000000 -Al 6.39839385 10.68004572 22.56622475 T 1 0.00334100 -0.00035700 0.01427400 0.00334100 -0.00035700 0.01427400 0.00000000 -Al 4.26928759 7.47094790 20.63800241 T 1 -0.02207500 0.00313100 -0.00987800 -0.02207500 0.00313100 -0.00987800 0.00000000 -Al 6.39855766 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00133600 0.24108500 -0.33931300 0.00000000 -Ni 10.66496774 6.08254389 20.40008220 T 1 0.00236100 0.00941900 0.00995900 0.00236100 0.00941900 0.00995900 0.00000000 -Ni 4.26570511 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00649200 0.09916600 -0.38201100 0.00000000 -Pt 4.26570511 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00203200 0.06347300 0.00730800 0.00000000 -Pt 6.39829028 9.01500629 20.55777174 T 1 -0.00035500 -0.00360500 -0.00027300 -0.00035500 -0.00360500 -0.00027300 0.00000000 -Al 6.39855766 4.63274431 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00158000 -0.43864900 -0.76075300 0.00000000 -Al 8.53141022 4.63274431 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00124400 -0.26167300 0.07164800 0.00000000 -Al 6.39855766 1.38503110 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00171700 0.50244400 -0.56312800 0.00000000 -Al 8.53141022 1.38503110 11.99729633 F 0 0.00000000 0.00000000 0.00000000 -0.00179900 1.13011500 -0.23721300 0.00000000 -Ni 4.26570511 0.00000000 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00511900 -0.03840600 0.14019500 0.00000000 -Ni 6.39855766 0.00000000 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00207900 -0.06059400 0.58585600 0.00000000 -Pt 6.39855766 3.00888777 11.99729633 F 0 0.00000000 0.00000000 0.00000000 0.00387800 -1.61824100 1.31502200 0.00000000 -Pt 8.53141022 3.00888777 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00497500 0.37769600 0.14710000 0.00000000 -Al 6.39870455 4.52953644 18.50443583 T 1 0.00014400 0.02937300 0.00426700 0.00014400 0.02937300 0.00426700 0.00000000 -Al 8.53989359 4.66108325 20.43367035 T 1 -0.01001100 0.00426200 0.00932600 -0.01001100 0.00426200 0.00932600 0.00000000 -Al 6.39876774 1.45451747 18.50329107 T 1 -0.00265800 -0.01667100 -0.00446700 -0.00265800 -0.01667100 -0.00446700 0.00000000 -Al 8.53141022 1.38503110 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00056500 0.24449600 -0.33508800 0.00000000 -Ni 4.26500552 0.06492958 18.26731093 T 1 0.00502000 0.00191100 0.00955800 0.00502000 0.00191100 0.00955800 0.00000000 -Ni 6.39855766 0.00000000 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00099000 0.09982800 -0.38203400 0.00000000 -Pt 6.39855766 3.00888777 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00064700 0.06560800 -0.00151700 0.00000000 -Pt 8.52939467 2.99645225 18.42464126 T 1 0.01573500 -0.00277500 0.00350600 0.01573500 -0.00277500 0.00350600 0.00000000 -Al 8.53141022 10.65052032 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00176800 -0.43900000 -0.75943000 0.00000000 -Al 10.66426277 10.65052032 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00050700 -0.26167900 0.07307100 0.00000000 -Al 8.53141022 7.40280676 16.26300049 F 0 0.00000000 0.00000000 0.00000000 -0.00220400 0.50321500 -0.56366500 0.00000000 -Al 10.66426277 7.40280676 14.13014889 F 0 0.00000000 0.00000000 0.00000000 -0.00229700 1.13049200 -0.23737500 0.00000000 -Ni 6.39855766 6.01777554 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00464100 -0.04079700 0.14634000 0.00000000 -Ni 8.53141022 6.01777554 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00249000 -0.06051900 0.58579600 0.00000000 -Pt 8.53141022 9.02666378 14.13014889 F 0 0.00000000 0.00000000 0.00000000 0.00407600 -1.61827700 1.31502900 0.00000000 -Pt 10.66426277 9.02666378 16.26300049 F 0 0.00000000 0.00000000 0.00000000 0.00661900 0.37718300 0.14837300 0.00000000 -Al 8.53204353 10.55336183 20.63344290 T 1 -0.00526900 -0.00309200 -0.00104100 -0.00526900 -0.00309200 -0.00104100 0.00000000 -Al 10.66408781 10.67792404 22.56536221 T 1 0.00388000 0.01117400 0.01806600 0.00388000 0.01117400 0.01806600 0.00000000 -Al 8.53165887 7.47122849 20.63785371 T 1 0.00198700 0.00155300 -0.01076700 0.00198700 0.00155300 -0.01076700 0.00000000 -Al 10.66426277 7.40280676 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00027800 0.25164500 -0.33338300 0.00000000 -Ni 6.39935261 6.08335224 20.39908090 T 1 0.00218300 -0.00540100 0.00769700 0.00218300 -0.00540100 0.00769700 0.00000000 -Ni 8.53141022 6.01777554 18.39585304 F 0 0.00000000 0.00000000 0.00000000 -0.00931100 0.09788700 -0.38059600 0.00000000 -Pt 8.53141022 9.02666378 18.39585304 F 0 0.00000000 0.00000000 0.00000000 0.00067600 0.06375200 0.00733100 0.00000000 -Pt 10.66430969 9.01527115 20.55822305 T 1 -0.00220600 -0.01594900 -0.00463900 -0.00220600 -0.01594900 -0.00463900 0.00000000 -N 6.45190631 4.26533800 26.33470167 T 2 0.00108500 -0.00040200 -0.00132600 0.00108500 -0.00040200 -0.00132600 0.00000000 -N 6.41045593 4.50740519 25.23619893 T 2 0.00023900 -0.00110000 -0.00274900 0.00023900 -0.00110000 -0.00274900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz deleted file mode 100644 index 5446d50c8..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/desorption_ood_268_6229_10_111-1.xyz +++ /dev/null @@ -1,570 +0,0 @@ -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-518.43268609 energy=-518.43268609 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-518.47975959 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00071100 0.00171500 2.55536000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.04502300 -0.00933900 -0.07485600 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 -0.02999700 0.00928600 0.24012300 0.00000000 -Os 2.21232656 3.86565663 20.25501891 T 1 0.01352300 0.00845400 -0.00867400 0.01352300 0.00845400 -0.00867400 0.00000000 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00336700 -0.00239600 -0.23062600 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.01328500 0.00264400 0.22686000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.02947100 -0.01104100 -0.36399400 0.00000000 -Ta 2.22594124 1.27900650 19.59259890 T 1 -0.00348000 0.00027300 -0.00952900 -0.00348000 0.00027300 -0.00952900 0.00000000 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.01174000 -0.00301900 -0.67255300 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.02376700 -0.01440800 -0.16673400 0.00000000 -Ta 0.01393654 2.56228414 21.03613039 T 1 -0.00346300 -0.01213100 0.01068600 -0.00346300 -0.01213100 0.01068600 0.00000000 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00369100 -0.00490100 -1.44915500 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00567100 0.00110700 2.54935700 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.01107500 -0.01553000 -0.04942600 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00028000 -0.02671900 0.10633200 0.00000000 -Os 0.02210025 7.67372518 20.27224936 T 1 0.00181000 0.00585500 -0.00443300 0.00181000 0.00585500 -0.00443300 0.00000000 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00149200 0.00253600 -0.23862500 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.02000200 -0.00633500 0.23941900 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00459300 0.03251300 -0.31149600 0.00000000 -Ta 0.00934330 5.13435737 19.58789563 T 1 0.00859800 -0.00507300 -0.00100600 0.00859800 -0.00507300 -0.00100600 0.00000000 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.00313200 0.00601200 -0.66600600 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 -0.02591900 0.02101800 -0.17713700 0.00000000 -Ta -2.23084415 6.41773856 21.02365340 T 1 -0.00416100 -0.01143400 0.00770200 -0.00416100 -0.01143400 0.00770200 0.00000000 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.01832800 0.00427900 -1.47795200 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00019500 -0.00449000 2.55065800 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.06144200 -0.02807600 -0.05394500 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.04772700 -0.00789000 0.17285800 0.00000000 -Os -2.21072859 3.84054398 20.24442072 T 1 -0.00149900 0.00051500 0.00626300 -0.00149900 0.00051500 0.00626300 0.00000000 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00018400 0.00089100 -0.23542600 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.01030800 -0.01336400 0.26542900 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 -0.03167700 -0.01507700 -0.33148800 0.00000000 -Ta 6.65136678 1.27067280 19.59423110 T 1 0.02178900 -0.00619500 -0.00061000 0.02178900 -0.00619500 -0.00061000 0.00000000 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.01054800 0.00074800 -0.67652700 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 -0.03027000 0.00968100 -0.04580000 0.00000000 -Ta 4.42505080 2.56844351 21.02712988 T 1 0.01105000 -0.00509500 0.01345300 0.01105000 -0.00509500 0.01345300 0.00000000 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.00929100 0.01271900 -1.47421900 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00528300 0.00151700 2.54608800 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.00891200 0.03533200 -0.08032300 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 -0.05264200 0.05930100 -0.23453000 0.00000000 -Os 4.41378927 7.68633552 20.25290149 T 1 0.00306000 -0.00976100 0.00695900 0.00306000 -0.00976100 0.00695900 0.00000000 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00120800 0.00151400 -0.23433600 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.01865400 0.01580500 0.23028700 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.01371300 -0.01278700 -0.22507300 0.00000000 -Ta 4.43080297 5.12878660 19.59124290 T 1 -0.00225000 0.00871500 -0.00574600 -0.00225000 0.00871500 -0.00574600 0.00000000 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00306900 -0.00532200 -0.67694900 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.03032900 -0.01060600 -0.18342500 0.00000000 -Ta 2.25007337 6.38517766 21.16027341 T 1 -0.01316000 0.01615700 0.00888500 -0.01316000 0.01615700 0.00888500 0.00000000 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.01858900 -0.00697400 -1.46478500 0.00000000 -C 1.12506387 6.69646024 23.79512160 T 2 0.00232100 -0.00459200 0.01502100 0.00232100 -0.00459200 0.01502100 0.00000000 -C 2.47148324 6.44566739 23.65643807 T 2 -0.01297900 -0.00235500 0.00591500 -0.01297900 -0.00235500 0.00591500 0.00000000 -H 5.13725272 0.01043890 23.65651963 T 2 -0.01050700 -0.02449200 0.02852100 -0.01050700 -0.02449200 0.02852100 0.00000000 -H -0.65011447 5.97216868 23.91123021 T 2 0.00164800 -0.01122900 0.01884800 0.00164800 -0.01122900 0.01884800 0.00000000 -H 2.87323175 5.45979576 23.90883070 T 2 0.00839000 0.00190900 -0.00403700 0.00839000 0.00190900 -0.00403700 0.00000000 -H 3.16399848 7.29368897 23.63201835 T 2 -0.02298200 0.00037400 0.01421200 -0.02298200 0.00037400 0.01421200 0.00000000 -O 0.26493533 5.69936441 24.13811538 T 2 0.01020600 0.02976200 0.01018300 0.01020600 0.02976200 0.01018300 0.00000000 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.35834031 energy=-518.35834031 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21479003 3.87023056 20.26011015 T 1 0.00181500 0.00733900 0.01027100 0.00181500 0.00733900 0.01027100 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21851904 1.27908821 19.59971592 T 1 0.00541300 0.00172200 0.00395400 0.00541300 0.00172200 0.00395400 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00890495 2.55703522 21.03298813 T 1 0.00802100 0.00278900 -0.00266900 0.00802100 0.00278900 -0.00266900 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.02386942 7.67111162 20.26901668 T 1 -0.01436400 0.00744300 -0.00271800 -0.01436400 0.00744300 -0.00271800 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00603190 5.12987077 19.59289040 T 1 0.00807100 -0.01239000 -0.00651300 0.00807100 -0.01239000 -0.00651300 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.22466333 6.41495873 21.02666493 T 1 0.00022900 0.00453200 0.01530000 0.00022900 0.00453200 0.01530000 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21874515 3.84137723 20.24618350 T 1 0.00264500 -0.00689300 -0.00822400 0.00264500 -0.00689300 -0.00822400 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65347436 1.26934912 19.59862428 T 1 0.00627000 0.00169800 -0.00838000 0.00627000 0.00169800 -0.00838000 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.42535995 2.55924704 21.03015053 T 1 -0.00513700 0.00259700 -0.00208800 -0.00513700 0.00259700 -0.00208800 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.84597473 -0.01225791 20.26313866 T 1 -0.00438400 -0.00860600 -0.00131700 -0.00438400 -0.00860600 -0.00131700 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.42675102 5.12964316 19.59570270 T 1 -0.01429100 -0.00026200 0.01100200 -0.01429100 -0.00026200 0.01100200 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21480419 6.39406801 21.17281737 T 1 0.00089400 -0.00467500 -0.02269300 0.00089400 -0.00467500 -0.02269300 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.16668784 6.64210299 24.28813866 T 2 0.02569300 0.00429500 -0.06471700 0.02569300 0.00429500 -0.06471700 -C 2.42953855 6.40177451 23.81953278 T 2 0.04135900 0.00334600 -0.05542300 0.04135900 0.00334600 -0.05542300 -H 5.15497014 -0.04249035 24.27144453 T 2 0.01555300 -0.03830700 -0.05373400 0.01555300 -0.03830700 -0.05373400 -H -0.49545421 5.98180761 24.99948825 T 2 -0.00531100 0.00113200 -0.03424700 -0.00531100 0.00113200 -0.03424700 -H 2.89734709 5.42344768 23.97200646 T 2 -0.03455800 0.01063200 -0.05262300 -0.03455800 0.01063200 -0.05262300 -H 3.08855869 7.26281382 23.65277673 T 2 -0.02848200 0.00829600 -0.03075700 -0.02848200 0.00829600 -0.03075700 -O 0.39942941 5.64340628 24.80706298 T 2 0.03213000 0.02445800 -0.06024800 0.03213000 0.02445800 -0.06024800 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.20879149 energy=-518.20879149 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21610504 3.86283600 20.25728479 T 1 -0.00579500 0.01559900 0.00775600 -0.00579500 0.01559900 0.00775600 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21661507 1.28090974 19.59925323 T 1 0.00875600 -0.00264600 0.01090300 0.00875600 -0.00264600 0.01090300 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00533305 2.56039504 21.03584587 T 1 0.00705100 0.00215200 -0.01029300 0.00705100 0.00215200 -0.01029300 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.01666713 7.67630697 20.26171164 T 1 -0.01409400 0.00518200 -0.00303900 -0.01409400 0.00518200 -0.00303900 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00413787 5.12914418 19.59395851 T 1 0.00907800 -0.01153100 0.00802400 0.00907800 -0.01153100 0.00802400 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.22337818 6.41328579 21.03006456 T 1 0.00313700 -0.00275600 0.00013100 0.00313700 -0.00275600 0.00013100 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21982809 3.84244872 20.24669032 T 1 0.00293500 0.00268600 -0.00116800 0.00293500 0.00268600 -0.00116800 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65401268 1.27349256 19.59848285 T 1 0.00974400 -0.00348400 -0.00215700 0.00974400 -0.00348400 -0.00215700 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.42810609 2.56037835 21.03211383 T 1 -0.00183100 0.00288100 -0.00597200 -0.00183100 0.00288100 -0.00597200 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.85385216 -0.00779588 20.26121416 T 1 -0.00858200 -0.00658700 -0.00351200 -0.00858200 -0.00658700 -0.00351200 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.42925599 5.12917940 19.59515830 T 1 -0.00755600 -0.00098600 0.02258200 -0.00755600 -0.00098600 0.02258200 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21524273 6.40069020 21.13073127 T 1 0.00045800 -0.00434600 0.00472500 0.00045800 -0.00434600 0.00472500 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.17732279 6.63780329 24.61904804 T 2 -0.01009600 0.00689200 -0.07310200 -0.01009600 0.00689200 -0.07310200 -C 2.46034519 6.40708725 24.24907064 T 2 0.01579400 -0.01579700 -0.06568000 0.01579400 -0.01579700 -0.06568000 -H 5.17275703 -0.04481954 24.59612945 T 2 0.00013200 0.00441600 -0.04249400 0.00013200 0.00441600 -0.04249400 -H -0.54097052 5.98205471 25.20262423 T 2 0.01764400 0.00859100 -0.02526200 0.01764400 0.00859100 -0.02526200 -H 2.90653782 5.41528025 24.35999995 T 2 -0.00226400 -0.01016500 -0.07768700 -0.00226400 -0.01016500 -0.07768700 -H 3.11718864 7.25762669 24.05177913 T 2 -0.02383600 0.00037200 -0.05009000 -0.02383600 0.00037200 -0.05009000 -O 0.35533690 5.63040729 25.04971899 T 2 0.03713800 -0.00068400 -0.05133800 0.03713800 -0.00068400 -0.05133800 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.10294732 energy=-518.10294732 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21632764 3.85227918 20.25256478 T 1 0.00374000 0.02236700 0.00000900 0.00374000 0.02236700 0.00000900 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21734158 1.28109788 19.59550649 T 1 0.00615500 -0.00333700 0.01653600 0.00615500 -0.00333700 0.01653600 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00237872 2.56264846 21.03816272 T 1 0.00648300 -0.00096100 0.00138500 0.00648300 -0.00096100 0.00138500 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00868485 7.68131231 20.25532347 T 1 -0.01133300 0.00663400 -0.00440100 -0.01133300 0.00663400 -0.00440100 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00176670 5.12698610 19.59251830 T 1 0.00858800 -0.00430000 0.01107400 0.00858800 -0.00430000 0.01107400 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.22162831 6.40966410 21.03271339 T 1 0.00155500 -0.00652200 0.00341500 0.00155500 -0.00652200 0.00341500 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21898263 3.84239508 20.24725967 T 1 -0.00648700 0.00824200 0.00908900 -0.00648700 0.00824200 0.00908900 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65545483 1.27749145 19.59604387 T 1 0.00489300 -0.00647000 0.00493800 0.00489300 -0.00647000 0.00493800 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43169098 2.56194964 21.03421935 T 1 0.00356300 0.00289500 0.00070500 0.00356300 0.00289500 0.00070500 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.86482500 -0.00231452 20.25588520 T 1 -0.01246400 -0.01559400 -0.00852400 -0.01246400 -0.01559400 -0.00852400 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43331431 5.12706586 19.59269182 T 1 -0.00764000 0.00362100 0.03205300 -0.00764000 0.00362100 0.03205300 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21681777 6.40291892 21.08435052 T 1 0.00653200 -0.00436400 0.02604800 0.00653200 -0.00436400 0.02604800 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.16929227 6.63976939 24.92218176 T 2 -0.01525900 -0.00505400 -0.05856900 -0.01525900 -0.00505400 -0.05856900 -C 2.47525346 6.41745262 24.67368319 T 2 0.01114800 -0.00004100 -0.01252100 0.01114800 -0.00004100 -0.01252100 -H 5.15769889 -0.04810204 24.84937234 T 2 0.02129000 0.00876900 -0.01547800 0.02129000 0.00876900 -0.01547800 -H -0.57928627 5.99354986 25.41907033 T 2 -0.01232600 -0.00169100 -0.02044800 -0.01232600 -0.00169100 -0.02044800 -H 2.91914380 5.42589161 24.79534332 T 2 -0.01000300 -0.00126400 -0.05710900 -0.01000300 -0.00126400 -0.05710900 -H 3.12986294 7.26317317 24.45694768 T 2 -0.01051600 -0.00153700 -0.03670900 -0.01051600 -0.00153700 -0.03670900 -O 0.31019452 5.62465817 25.27566187 T 2 0.03021400 -0.00990800 -0.01804300 0.03021400 -0.00990800 -0.01804300 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.04935349 energy=-518.04935349 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21742910 3.84815843 20.25065968 T 1 -0.00061700 0.01755900 -0.00844300 -0.00061700 0.01755900 -0.00844300 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21866454 1.28085470 19.59501228 T 1 -0.00677800 -0.00040600 0.00873800 -0.00677800 -0.00040600 0.00873800 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00168112 2.56250087 21.03926579 T 1 0.00297800 0.00327100 -0.00992500 0.00297800 0.00327100 -0.00992500 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00556034 7.68354187 20.25274025 T 1 -0.00869800 0.00231200 -0.00350100 -0.00869800 0.00231200 -0.00350100 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00099533 5.12630430 19.59218391 T 1 0.00360600 -0.00965100 0.01278300 0.00360600 -0.00965100 0.01278300 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.22093161 6.40833356 21.03452315 T 1 0.00398800 -0.01045200 -0.00481500 0.00398800 -0.01045200 -0.00481500 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21887708 3.84255862 20.24778104 T 1 0.00025800 0.00673600 0.00712700 0.00025800 0.00673600 0.00712700 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65569424 1.27908829 19.59456264 T 1 0.01087400 -0.00244800 0.00917600 0.01087400 -0.00244800 0.00917600 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43368563 2.56239878 21.03556798 T 1 0.00780300 0.00400100 -0.00166300 0.00780300 0.00400100 -0.00166300 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.86944300 -0.00086079 20.25351119 T 1 -0.01016100 -0.00923300 -0.01789000 -0.01016100 -0.00923300 -0.01789000 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43561008 5.12587548 19.59129619 T 1 -0.00744200 0.00586800 0.03279600 -0.00744200 0.00586800 0.03279600 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21814884 6.40373726 21.06360804 T 1 0.00466800 -0.00540200 0.01103900 0.00466800 -0.00540200 0.01103900 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.16202445 6.64711654 25.24902462 T 2 -0.00069000 0.00327800 -0.01258400 -0.00069000 0.00327800 -0.01258400 -C 2.47479968 6.42983715 25.05705274 T 2 -0.00374300 -0.00671900 -0.01453500 -0.00374300 -0.00671900 -0.01453500 -H 5.15009984 -0.04557626 25.13434870 T 2 -0.00599700 0.02952100 0.00671400 -0.00599700 0.02952100 0.00671400 -H -0.60466871 6.00276202 25.68773009 T 2 0.00480600 -0.00471100 -0.00452500 0.00480600 -0.00471100 -0.00452500 -H 2.91679129 5.43924453 25.18622494 T 2 0.01102200 -0.01829400 -0.00779800 0.01102200 -0.01829400 -0.00779800 -H 3.12943179 7.27154994 24.82759048 T 2 -0.00934300 0.00129600 -0.05141500 -0.00934300 0.00129600 -0.05141500 -O 0.29320028 5.63603885 25.60404973 T 2 0.01165300 -0.01118500 0.01919300 0.01165300 -0.01118500 0.01919300 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.02130277 energy=-518.02130277 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21787402 3.84613510 20.24977708 T 1 0.00281300 0.01715000 -0.00741700 0.00281300 0.01715000 -0.00741700 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21863821 1.28089317 19.59504641 T 1 0.00195900 -0.00114900 0.00669700 0.00195900 -0.00114900 0.00669700 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00179244 2.56242733 21.03941768 T 1 -0.00234700 0.00548200 0.00023200 -0.00234700 0.00548200 0.00023200 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00387007 7.68471695 20.25180012 T 1 -0.00688700 0.00259200 -0.00859000 -0.00688700 0.00259200 -0.00859000 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00016614 5.12535332 19.59272255 T 1 0.00803700 -0.00137400 0.01303000 0.00803700 -0.00137400 0.01303000 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.22032225 6.40761355 21.03565697 T 1 0.00414600 -0.01102900 -0.00179500 0.00414600 -0.01102900 -0.00179500 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21845014 3.84255857 20.24825926 T 1 -0.00687500 0.00630200 0.00782600 -0.00687500 0.00630200 0.00782600 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65630750 1.28041726 19.59449664 T 1 0.00270400 -0.00670000 0.00977700 0.00270400 -0.00670000 0.00977700 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43462856 2.56241644 21.03713331 T 1 0.00983000 0.00468500 -0.00732900 0.00983000 0.00468500 -0.00732900 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.87177014 0.00012623 20.25228940 T 1 -0.00956600 -0.01198100 -0.01982400 -0.00956600 -0.01198100 -0.01982400 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43691795 5.12543881 19.59183009 T 1 -0.00858700 0.00250100 0.03003800 -0.00858700 0.00250100 0.03003800 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21866996 6.40445004 21.05312061 T 1 0.00399700 -0.00460200 0.00318100 0.00399700 -0.00460200 0.00318100 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.15666128 6.65258166 25.57572050 T 2 -0.01741400 0.01256000 -0.01756100 -0.01741400 0.01256000 -0.01756100 -C 2.47628060 6.43815844 25.45366310 T 2 0.00820700 -0.01543200 -0.01279300 0.00820700 -0.01543200 -0.01279300 -H 5.15178352 -0.03699352 25.45924029 T 2 -0.00636500 0.02882000 0.00907300 -0.00636500 0.02882000 0.00907300 -H -0.63599642 5.99928528 25.87506100 T 2 0.00152700 -0.00328200 0.01419000 0.00152700 -0.00328200 0.01419000 -H 2.90907309 5.44213646 25.57418826 T 2 0.01356300 -0.00971000 0.00559300 0.01356300 -0.00971000 0.00559300 -H 3.14151644 7.28094876 25.25951692 T 2 -0.01507600 -0.00746200 -0.02107400 -0.01507600 -0.00746200 -0.02107400 -O 0.26597973 5.63437035 25.85638444 T 2 0.01835500 -0.01026100 -0.01085800 0.01835500 -0.01026100 -0.01085800 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.00627931 energy=-518.00627931 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21808202 3.84526020 20.24950743 T 1 0.00414500 0.01412000 -0.00700500 0.00414500 0.01412000 -0.00700500 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21838440 1.28076354 19.59547845 T 1 0.00497200 -0.00074100 -0.00131300 0.00497200 -0.00074100 -0.00131300 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00134718 2.56206517 21.03867301 T 1 -0.00162300 0.00584800 0.00787800 -0.00162300 0.00584800 0.00787800 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00256489 7.68470623 20.25101815 T 1 -0.00262000 0.00573600 -0.00665200 -0.00262000 0.00573600 -0.00665200 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -0.00025705 5.12487024 19.59375227 T 1 0.01026000 -0.00048400 0.00172300 0.01026000 -0.00048400 0.00172300 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21989965 6.40711870 21.03635380 T 1 0.00410100 -0.01035800 0.00434300 0.00410100 -0.01035800 0.00434300 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21836852 3.84279865 20.24855795 T 1 -0.00769800 0.00465600 0.00719100 -0.00769800 0.00465600 0.00719100 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65644782 1.28093427 19.59527347 T 1 0.00162500 -0.01153400 0.00036000 0.00162500 -0.01153400 0.00036000 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43551644 2.56204967 21.03700897 T 1 0.00605900 0.00446400 -0.00160100 0.00605900 0.00446400 -0.00160100 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.87296447 -0.00027951 20.25169016 T 1 -0.01120300 -0.00714800 -0.01497100 -0.01120300 -0.00714800 -0.01497100 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43768271 5.12508163 19.59319915 T 1 -0.01197700 0.00045600 0.01674800 -0.01197700 0.00045600 0.01674800 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21848582 6.40486017 21.04846071 T 1 0.00428900 -0.00602800 -0.00096400 0.00428900 -0.00602800 -0.00096400 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.15573931 6.65859020 25.88236895 T 2 -0.01891300 0.00985700 -0.01910000 -0.01891300 0.00985700 -0.01910000 -C 2.47615792 6.44975786 25.76948742 T 2 0.01632700 -0.00807000 -0.00421900 0.01632700 -0.00807000 -0.00421900 -H 0.70846911 7.65303124 25.76055908 T 2 -0.00765600 0.02220100 0.00648400 -0.00765600 0.02220100 0.00648400 -H -0.62208056 6.00658504 26.27176976 T 2 -0.00153600 0.00238100 -0.01565200 -0.00153600 0.00238100 -0.01565200 -H 2.91414417 5.45784823 25.90509405 T 2 0.00819000 -0.01073100 -0.01468500 0.00819000 -0.01073100 -0.01468500 -H 3.13597827 7.29149416 25.55442094 T 2 -0.00636700 -0.00153400 -0.00179600 -0.00636700 -0.00153400 -0.00179600 -O 0.26701411 5.63247317 26.14397566 T 2 0.01365800 -0.01408500 -0.01292700 0.01365800 -0.01408500 -0.01292700 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-517.99699006 energy=-517.99699006 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21837737 3.84426318 20.24945020 T 1 0.00139400 0.00988700 -0.00986600 0.00139400 0.00988700 -0.00986600 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21850555 1.28107163 19.59457836 T 1 0.00299000 -0.00350900 0.00353500 0.00299000 -0.00350900 0.00353500 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00072355 2.56235014 21.03926301 T 1 -0.00154500 0.00368100 0.00407700 -0.00154500 0.00368100 0.00407700 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00163525 7.68554511 20.25013962 T 1 0.00013700 -0.00009200 -0.00102300 0.00013700 -0.00009200 -0.00102300 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -0.00017817 5.12463393 19.59320857 T 1 0.00965500 0.00216900 0.00566000 0.00965500 0.00216900 0.00566000 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21971794 6.40626526 21.03743286 T 1 0.00428700 -0.00480600 -0.00288800 0.00428700 -0.00480600 -0.00288800 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21856765 3.84286801 20.24883770 T 1 -0.00298100 0.00457300 0.00503600 -0.00298100 0.00457300 0.00503600 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65643906 1.28112880 19.59436991 T 1 0.00276800 -0.01248600 0.00315000 0.00276800 -0.01248600 0.00315000 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43640865 2.56245489 21.03769642 T 1 0.00333700 0.00066800 -0.00222100 0.00333700 0.00066800 -0.00222100 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.87387668 0.00012374 20.25103635 T 1 -0.00787900 -0.00525500 -0.01494500 -0.00787900 -0.00525500 -0.01494500 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43775752 5.12471880 19.59290887 T 1 -0.01073600 0.00451800 0.01440000 -0.01073600 0.00451800 0.01440000 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21898933 6.40467453 21.04465035 T 1 -0.00013100 -0.00201300 -0.00134700 -0.00013100 -0.00201300 -0.00134700 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.15067485 6.66000286 26.17923958 T 2 0.00156800 0.00693300 -0.02021100 0.00156800 0.00693300 -0.02021100 -C 2.47359373 6.45038498 26.10436921 T 2 0.00144200 -0.00761500 -0.00473400 0.00144200 -0.00761500 -0.00473400 -H 0.71051392 7.66119392 26.08937283 T 2 -0.00177800 0.01715400 0.00428200 -0.00177800 0.01715400 0.00428200 -H -0.64240961 6.00148808 26.46895298 T 2 -0.00311700 -0.00671200 -0.00891800 -0.00311700 -0.00671200 -0.00891800 -H 2.90393640 5.45125180 26.20878768 T 2 0.00549600 -0.00675500 -0.01346000 0.00549600 -0.00675500 -0.01346000 -H 3.14297396 7.29789537 25.94933959 T 2 -0.00974300 -0.00399700 0.00172200 -0.00974300 -0.00399700 0.00172200 -O 0.24930564 5.62704651 26.36205710 T 2 0.00785500 -0.00434100 -0.01932800 0.00785500 -0.00434100 -0.01932800 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-517.99416106 energy=-517.99416106 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21848687 3.84389052 20.24909949 T 1 -0.00100700 0.00050000 -0.00204800 -0.00100700 0.00050000 -0.00204800 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21849955 1.28088784 19.59503914 T 1 -0.00088100 -0.00220100 -0.00355800 -0.00088100 -0.00220100 -0.00355800 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 0.00068232 2.56213417 21.03951864 T 1 -0.00068700 0.00381700 -0.00181600 -0.00068700 0.00381700 -0.00181600 -Ta 2.21888471 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -0.00000000 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe -2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00107025 7.68598601 20.25008914 T 1 -0.00555700 0.00108600 -0.00161400 -0.00555700 0.00108600 -0.00161400 -Os -2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 0.00000000 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -0.00000970 5.12447640 19.59456755 T 1 -0.00304600 -0.00299600 -0.00561800 -0.00304600 -0.00299600 -0.00561800 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta -2.21960122 6.40579437 21.03780385 T 1 0.00467600 -0.00298200 -0.00239900 0.00467600 -0.00298200 -0.00239900 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os -2.21865877 3.84262463 20.24956552 T 1 -0.00028600 0.00500600 -0.00189100 -0.00028600 0.00500600 -0.00189100 -Os 4.43776941 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 6.65665388 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 6.65671253 1.28064499 19.59560850 T 1 0.00115700 0.00401500 -0.00816000 0.00115700 0.00401500 -0.00816000 -Ta 4.43776941 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43776941 0.00000000 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43667810 2.56268319 21.03807150 T 1 0.00196200 -0.00263100 0.00071400 0.00196200 -0.00263100 0.00071400 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 8.87404992 0.00004799 20.25103973 T 1 0.00245200 -0.00196600 -0.01303100 0.00245200 -0.00196600 -0.01303100 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 4.43750295 5.12455992 19.59436254 T 1 0.00378400 0.00160900 -0.00003000 0.00378400 0.00160900 -0.00003000 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ta 2.21903748 6.40462728 21.04231937 T 1 -0.00324600 -0.00126300 0.02326700 -0.00324600 -0.00126300 0.02326700 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 1.15268183 6.65959191 26.39375424 T 2 -0.01137400 0.00449100 -0.00138500 -0.01137400 0.00449100 -0.00138500 -C 2.47111695 6.45142300 26.26032168 T 2 0.01169100 -0.00299500 0.00251800 0.01169100 -0.00299500 0.00251800 -H 0.69823243 7.64766047 26.24349345 T 2 -0.00257100 -0.00284300 0.00384500 -0.00257100 -0.00284300 0.00384500 -H -0.62148678 6.00922040 26.80358989 T 2 0.00188400 0.00237500 0.00507500 0.00188400 0.00237500 0.00507500 -H 2.91802000 5.46693838 26.42132417 T 2 -0.00210200 -0.00046700 -0.00637700 -0.00210200 -0.00046700 -0.00637700 -H 3.12139579 7.28730668 25.99804639 T 2 -0.00671900 -0.00459800 -0.00245700 -0.00671900 -0.00459800 -0.00245700 -O 0.27671912 5.64279210 26.72893175 T 2 0.00907600 0.00079100 0.00055600 0.00907600 0.00079100 0.00055600 -55 -Lattice="8.87553882598877 0.0 5.434699973646336e-16 -4.437769412994385 7.686441898345947 5.434699973646336e-16 0.0 0.0 32.610809326171875" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-517.98411282 energy=-517.98411282 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-518.03527801 pbc="T T T" -Fe 2.21888471 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00009200 0.00029100 2.55064700 0.00000000 -Fe 0.00000000 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.00171200 0.00042500 -0.06039400 0.00000000 -Fe 0.00000000 2.56214738 18.57004547 F 0 0.00000000 0.00000000 0.00000000 -0.00591900 0.00411600 0.21206200 0.00000000 -Os 2.21800429 3.84529478 20.25067623 T 1 0.00453000 -0.00352700 -0.01777400 0.00453000 -0.00352700 -0.01777400 0.00000000 -Os 0.00000000 2.56214738 13.13490963 F 0 0.00000000 0.00000000 0.00000000 -0.00102000 0.00002500 -0.22852500 0.00000000 -Os 2.21888471 1.28107369 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.00281300 0.00222300 0.21592200 0.00000000 -Ta 0.00000000 2.56214738 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00007900 0.00061100 -0.34198900 0.00000000 -Ta 2.21914934 1.28059605 19.59076954 T 1 -0.00582300 0.00503000 0.03436200 -0.00582300 0.00503000 0.03436200 0.00000000 -Ta 0.00000000 0.00000000 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.00142900 0.00491400 -0.67032000 0.00000000 -Ta 0.00000000 0.00000000 17.66418839 F 0 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0.00000000 0.00107600 -0.00292600 0.22894000 0.00000000 -Ta -2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 -0.00213400 -0.00149400 -0.34108600 0.00000000 -Ta 0.00321917 5.12768564 19.59587565 T 1 -0.02523800 -0.02717100 -0.01480800 -0.02523800 -0.02717100 -0.01480800 0.00000000 -Ta -2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 0.00098500 -0.00500900 -0.66622100 0.00000000 -Ta -2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00051700 0.00010000 -0.21585300 0.00000000 -Ta -2.22055743 6.40639229 21.03496330 T 1 0.00598500 -0.00310800 0.01927700 0.00598500 -0.00310800 0.01927700 0.00000000 -Ta 0.00000000 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 -0.00250400 -0.00403400 -1.46919400 0.00000000 -Fe 6.65665388 1.28107369 11.32319832 F 0 0.00000000 0.00000000 0.00000000 0.00005600 -0.00022900 2.54592800 0.00000000 -Fe 4.43776941 0.00000000 14.94662189 F 0 0.00000000 0.00000000 0.00000000 0.00165500 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4.43605648 2.56265681 21.03537556 T 1 0.00541100 0.00228600 0.02041000 0.00541100 0.00228600 0.02041000 0.00000000 -Ta 6.65665388 1.28107369 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00163200 0.00472900 -1.47455900 0.00000000 -Fe 4.43776941 5.12429476 11.32319832 F 0 0.00000000 0.00000000 0.00000000 -0.00046500 0.00008200 2.55638600 0.00000000 -Fe 2.21888471 3.84322095 14.94662189 F 0 0.00000000 0.00000000 0.00000000 -0.00068200 0.00102000 -0.06125400 0.00000000 -Fe 2.21888471 6.40536833 18.57004547 F 0 0.00000000 0.00000000 0.00000000 0.00057700 0.00035800 0.22667500 0.00000000 -Os -4.44096093 7.68696106 20.25139316 T 1 0.01088100 -0.00557200 -0.01640600 0.01088100 -0.00557200 -0.01640600 0.00000000 -Os 2.21888471 6.40536833 13.13490963 F 0 0.00000000 0.00000000 0.00000000 0.00007800 0.00076600 -0.22921600 0.00000000 -Os 4.43776941 5.12429476 16.75833321 F 0 0.00000000 0.00000000 0.00000000 -0.00034400 -0.00032300 0.22533100 0.00000000 -Ta 2.21888471 6.40536833 15.85247707 F 0 0.00000000 0.00000000 0.00000000 0.00274400 -0.00205300 -0.33107200 0.00000000 -Ta 4.43540916 5.12608294 19.59536058 T 1 0.01935800 -0.01368700 -0.00749200 0.01935800 -0.01368700 -0.00749200 0.00000000 -Ta 2.21888471 3.84322095 12.22905445 F 0 0.00000000 0.00000000 0.00000000 -0.00096100 -0.00327900 -0.66757600 0.00000000 -Ta 2.21888471 3.84322095 17.66418839 F 0 0.00000000 0.00000000 0.00000000 0.00158000 0.00289300 -0.20765900 0.00000000 -Ta 2.21961631 6.40375331 21.04989855 T 1 -0.00212700 0.00738100 -0.03249900 -0.00212700 0.00738100 -0.03249900 0.00000000 -Ta 4.43776941 5.12429476 14.04076576 F 0 0.00000000 0.00000000 0.00000000 0.00256100 -0.00218800 -1.46539900 0.00000000 -C 1.14897474 6.67857310 26.78515747 T 2 -0.03185400 0.00208700 -0.03698500 -0.03185400 0.00208700 -0.03698500 0.00000000 -C 2.47170240 6.46114255 26.75060410 T 2 0.03194100 -0.00664900 -0.01283200 0.03194100 -0.00664900 -0.01283200 0.00000000 -H 0.71635629 7.67849947 26.64489240 T 2 -0.00327400 -0.02451700 0.00830200 -0.00327400 -0.02451700 0.00830200 0.00000000 -H -0.65990562 6.02159972 26.98570375 T 2 0.00758600 0.01146900 0.02180500 0.00758600 0.01146900 0.02180500 0.00000000 -H 2.89604707 5.46443153 26.90027448 T 2 -0.00476700 0.01783700 -0.00925300 -0.00476700 0.01783700 -0.00925300 0.00000000 -H 3.14610890 7.30056523 26.57436234 T 2 0.00012500 -0.00951400 0.02347400 0.00012500 -0.00951400 0.02347400 0.00000000 -O 0.24148164 5.65543658 26.99515887 T 2 0.00260400 -0.00025000 -0.03568100 0.00260400 -0.00025000 -0.03568100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_108_99_21_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_108_99_21_111-0.xyz deleted file mode 100644 index a1f783e43..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_108_99_21_111-0.xyz +++ /dev/null @@ -1,300 +0,0 @@ -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.02380483 energy=-62.02380483 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.02410809 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.07868100 -0.00283600 0.04713900 0.00000000 -Ca 2.76930895 2.64575754 14.78945011 T 1 -0.01744200 -0.00157600 -0.00932000 -0.01744200 -0.00157600 -0.00932000 0.00000000 -Ca 0.07408620 11.36536740 13.07905741 T 1 0.00474300 -0.00344000 0.00291700 0.00474300 -0.00344000 0.00291700 0.00000000 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 -0.11815400 0.05823200 -0.02078000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.15738000 0.00489900 0.18181000 0.00000000 -Ca 2.11967720 8.54462235 14.91796046 T 1 0.00474000 -0.00777800 0.00302800 0.00474000 -0.00777800 0.00302800 0.00000000 -Ca 0.02274739 5.42425735 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0.00805500 -0.00894200 -0.00214700 0.00000000 -Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 -0.11775200 -0.14195200 -0.05244800 0.00000000 -C 5.83192071 4.63220943 14.90151861 T 2 -0.00393000 -0.02447500 -0.01015200 -0.00393000 -0.02447500 -0.01015200 0.00000000 -C 5.80799567 6.01166447 14.92811042 T 2 0.01043700 -0.03438700 -0.00233100 0.01043700 -0.03438700 -0.00233100 0.00000000 -H 6.89497639 6.35314404 15.06651904 T 2 -0.01593100 -0.00039300 0.00697200 -0.01593100 -0.00039300 0.00697200 0.00000000 -O 4.61163984 3.92205455 14.78341715 T 2 0.01436700 0.01811000 0.01238300 0.01436700 0.01811000 0.01238300 0.00000000 -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.80828837 energy=-61.80828837 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 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1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.99486689 7.79333094 14.85210919 T 1 -0.00000500 -0.00495700 0.00030400 -0.00000500 -0.00495700 0.00030400 -Ca -0.05753894 5.36996221 13.08926236 T 1 0.00461900 -0.00139800 -0.00044600 0.00461900 -0.00139800 -0.00044600 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.14497872 2.65947308 14.73713301 T 1 0.00528900 -0.00020100 -0.00167200 0.00528900 -0.00020100 -0.00167200 -Ca 3.98515605 11.38146769 13.05707030 T 1 0.00357600 -0.00071800 0.00207800 0.00357600 -0.00071800 0.00207800 -Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 5.36782789 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.40878460 8.54574987 14.84695731 T 1 0.00029500 -0.00910700 -0.00601200 0.00029500 -0.00910700 -0.00601200 -Ca 3.87664817 5.23307528 12.72285167 T 1 0.00728200 0.00091500 0.00684300 0.00728200 0.00091500 0.00684300 -Ca 5.29286385 8.37282991 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 11.37783194 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.17236230 2.33120249 14.48455711 T 1 0.00269800 -0.00020300 -0.00108800 0.00269800 -0.00020300 -0.00108800 -Ca 7.88388755 11.43864142 12.75613563 T 1 0.00250200 0.00136600 -0.00164700 0.00250200 0.00136600 -0.00164700 -Ca 9.16700935 2.36282587 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.42345408 8.49139895 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energy=-61.36007907 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.56225400 2.81472366 14.87920315 T 1 0.00647900 0.00567400 -0.01232000 0.00647900 0.00567400 -0.01232000 -Ca 0.15859046 11.44572751 13.08919662 T 1 0.00439000 -0.00337400 0.00047300 0.00439000 -0.00337400 0.00047300 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.95633971 7.81910030 14.85750579 T 1 -0.03479400 0.02454700 -0.00069700 -0.03479400 0.02454700 -0.00069700 -Ca -0.05049968 5.37212958 13.08809813 T 1 0.00721400 0.00116300 -0.00129400 0.00721400 0.00116300 -0.00129400 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 -C 5.52437872 4.97114877 14.64813813 T 2 0.02368400 -0.00100000 0.11696000 0.02368400 -0.00100000 0.11696000 -C 5.53145439 6.35977941 14.49383575 T 2 0.19205900 -0.07508000 -0.19050400 0.19205900 -0.07508000 -0.19050400 -H 4.81133058 7.00767673 13.81359026 T 2 -0.21285400 -0.07851800 0.28006200 -0.21285400 -0.07851800 0.28006200 -O 4.35230055 4.14858932 14.75664872 T 2 0.04192300 0.06624800 -0.04417500 0.04192300 0.06624800 -0.04417500 -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.62306049 energy=-61.62306049 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.56553942 2.82904661 14.85889590 T 1 0.01632200 0.00322700 -0.01326100 0.01632200 0.00322700 -0.01326100 -Ca 0.16094563 11.43983921 13.09611688 T 1 0.01335000 -0.01545800 0.00940700 0.01335000 -0.01545800 0.00940700 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.73707794 7.98121696 14.84189941 T 1 -0.29036000 0.21040500 -0.03174900 -0.29036000 0.21040500 -0.03174900 -Ca -0.03297482 5.37657226 13.09296004 T 1 0.01967800 0.00743100 0.00774000 0.01967800 0.00743100 0.00774000 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.16559257 2.58168214 14.75634911 T 1 0.02526900 -0.07939100 0.00814300 0.02526900 -0.07939100 0.00814300 -Ca 3.98905732 11.38372437 13.06403674 T 1 0.01364000 0.00822300 0.00440700 0.01364000 0.00822300 0.00440700 -Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.40411627 8.49721600 14.42611503 T 1 -0.03496500 0.00461600 0.00255300 -0.03496500 0.00461600 0.00255300 -Ca 7.63558616 5.46357175 13.20991022 T 1 0.12212400 -0.04151000 -0.07619100 0.12212400 -0.04151000 -0.07619100 -Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.54503720 4.95973708 14.67364340 T 2 0.04122100 0.00588700 0.05919500 0.04122100 0.00588700 0.05919500 -C 5.59715131 6.32052172 14.42821722 T 2 0.18935400 -0.08610600 -0.15782500 0.18935400 -0.08610600 -0.15782500 -H 4.74201235 6.96740712 13.97758175 T 2 -0.16380900 -0.11114100 0.37358200 -0.16380900 -0.11114100 0.37358200 -O 4.37320762 4.16873748 14.75844437 T 2 0.05726100 0.05913400 -0.01124700 0.05726100 0.05913400 -0.01124700 -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.78045149 energy=-61.78045149 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.57578963 2.84200747 14.86398805 T 1 0.03220100 0.00993800 -0.01353200 0.03220100 0.00993800 -0.01353200 -Ca 0.16168397 11.43270587 13.10345135 T 1 0.01673400 -0.01844200 0.01200000 0.01673400 -0.01844200 0.01200000 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.61729411 8.08515942 14.82226205 T 1 -0.23432600 0.22021000 -0.04282900 -0.23432600 0.22021000 -0.04282900 -Ca -0.03008004 5.38149195 13.09548444 T 1 0.02006600 0.00730200 0.00703100 0.02006600 0.00730200 0.00703100 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.17088746 2.55707933 14.75448640 T 1 0.02794800 -0.06225600 -0.00947700 0.02794800 -0.06225600 -0.00947700 -Ca 3.98991129 11.39537073 13.06409391 T 1 0.01681300 0.01125100 -0.00817400 0.01681300 0.01125100 -0.00817400 -Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 5.36782789 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.44641762 8.56377955 14.78077054 T 1 -0.00175700 -0.02438100 -0.05912900 -0.00175700 -0.02438100 -0.05912900 -Ca 3.84956698 5.28307382 12.67929075 T 1 -0.00777400 0.03261100 -0.00124900 -0.00777400 0.03261100 -0.00124900 -Ca 5.29286385 8.37282991 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 11.37783194 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.18484871 2.33270131 14.48310979 T 1 0.02508600 -0.00878300 -0.00716900 0.02508600 -0.00878300 -0.00716900 -Ca 7.88369376 11.44553969 12.74278855 T 1 0.00871900 0.00317600 -0.00809600 0.00871900 0.00317600 -0.00809600 -Ca 9.16700935 2.36282587 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.37008322 8.49991612 14.42949299 T 1 -0.05060800 0.01151100 0.00555600 -0.05060800 0.01151100 0.00555600 -Ca 7.66406943 5.44800649 13.17339811 T 1 0.06806300 -0.03577500 -0.06591900 0.06806300 -0.03577500 -0.06591900 -Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.57704740 4.94147641 14.65911218 T 2 0.06733900 -0.06175600 -0.03100200 0.06733900 -0.06175600 -0.03100200 -C 5.64277932 6.29249063 14.39456660 T 2 0.08903400 -0.05770600 -0.03377400 0.08903400 -0.05770600 -0.03377400 -H 4.70605528 6.92716264 14.15557609 T 2 -0.09241800 -0.09010800 0.35534000 -0.09241800 -0.09010800 0.35534000 -O 4.39370674 4.18226096 14.77214763 T 2 0.06853100 0.01093200 0.04128200 0.06853100 0.01093200 0.04128200 -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.89279218 energy=-61.89279218 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.58588755 2.85468157 14.86650649 T 1 0.04671400 -0.00563600 -0.00612800 0.04671400 -0.00563600 -0.00612800 -Ca 0.16404967 11.42536146 13.11052438 T 1 0.01691900 -0.01478800 0.00507500 0.01691900 -0.01478800 0.00507500 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 2.53486071 8.17860072 14.80584037 T 1 -0.15829500 0.18027100 -0.03333700 -0.15829500 0.18027100 -0.03333700 -Ca -0.02357625 5.38701573 13.09955702 T 1 0.01068800 0.00647200 0.00613900 0.01068800 0.00647200 0.00613900 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.18261269 2.53947803 14.74815785 T 1 0.03945100 -0.07172100 -0.02271100 0.03945100 -0.07172100 -0.02271100 -Ca 3.99234119 11.40789461 13.05882251 T 1 0.01778400 0.01291400 -0.02160300 0.01778400 0.01291400 -0.02160300 -Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.74566841 5.36782789 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.42920720 8.55714425 14.75078152 T 1 -0.02000700 -0.02474800 -0.05022200 -0.02000700 -0.02474800 -0.05022200 -Ca 3.84715341 5.30835196 12.69588586 T 1 -0.00173500 0.04835400 0.01389400 -0.00173500 0.04835400 0.01389400 -Ca 5.29286385 8.37282991 11.06899315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 11.37783194 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.19347069 2.33133181 14.48180491 T 1 0.02590500 -0.00895600 -0.00871400 0.02590500 -0.00895600 -0.00871400 -Ca 7.88374625 11.44850906 12.73664345 T 1 0.01009200 0.00039900 -0.00668100 0.01009200 0.00039900 -0.00668100 -Ca 9.16700935 2.36282587 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 10.33298055 8.50425443 14.43356287 T 1 -0.06028200 0.01208900 0.00723500 -0.06028200 0.01208900 0.00723500 -Ca 7.67325743 5.44020180 13.14154071 T 1 0.01084000 -0.02242300 -0.03278300 0.01084000 -0.02242300 -0.03278300 -Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.60431057 4.91944019 14.63623565 T 2 0.09176900 -0.06054700 -0.04747700 0.09176900 -0.06054700 -0.04747700 -C 5.66375887 6.27285996 14.39473093 T 2 0.02096400 -0.02783800 0.02113800 0.02096400 -0.02783800 0.02113800 -H 4.68830115 6.88739414 14.31228346 T 2 -0.03440200 -0.08899400 0.31682700 -0.03440200 -0.08899400 0.31682700 -O 4.41973391 4.17713512 14.79070841 T 2 0.04360900 -0.04251100 0.04401400 0.04360900 -0.04251100 0.04401400 -28 -Lattice="11.6224365234375 0.0 -0.5910004377365112 1.932964761018098e-15 12.020008087158203 7.360131858906264e-16 0.0 0.0 30.444358825683594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.4056131 energy=-62.4056131 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.4015412 pbc="T T T" -Ca 2.87152290 11.37783194 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.10158400 0.00903000 0.09871800 0.00000000 -Ca 2.40321681 2.90256188 14.90373425 T 1 -0.01171600 -0.00844700 0.00847800 -0.01171600 -0.00844700 0.00847800 0.00000000 -Ca 0.06643946 11.40438971 13.16507950 T 1 -0.00771500 -0.00087900 0.00437600 -0.00771500 -0.00087900 0.00437600 0.00000000 -Ca 1.41871834 2.36282587 11.26599365 F 0 0.00000000 0.00000000 0.00000000 -0.02003400 -0.12156800 -0.12278800 0.00000000 -Ca 2.87152290 5.36782789 9.28934628 F 0 0.00000000 0.00000000 0.00000000 0.04478300 0.00104100 0.04428500 0.00000000 -Ca 2.51473959 7.61257325 14.98182856 T 1 -0.02664200 0.00262800 0.00128900 -0.02664200 0.00262800 0.00128900 0.00000000 -Ca 0.16537741 5.34490173 13.07308920 T 1 0.00885300 -0.00092900 0.00319200 0.00885300 -0.00092900 0.00319200 0.00000000 -Ca 1.41871834 8.37282991 11.26599365 F 0 0.00000000 0.00000000 0.00000000 -0.03278900 0.08776200 0.01089500 0.00000000 -Ca 6.74566841 11.37783194 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.05258900 0.00885800 0.05615000 0.00000000 -Ca 6.12405657 2.44151585 14.72715496 T 1 0.00156600 -0.00010200 0.00525500 0.00156600 -0.00010200 0.00525500 0.00000000 -Ca 3.89817922 11.36296584 13.08938562 T 1 -0.00040200 -0.00266500 -0.00155800 -0.00040200 -0.00266500 -0.00155800 0.00000000 -Ca 5.29286385 2.36282587 11.06899315 F 0 0.00000000 0.00000000 0.00000000 -0.08642700 -0.07195900 -0.04399300 0.00000000 -Ca 6.74566841 5.36782789 9.09234577 F 0 0.00000000 0.00000000 0.00000000 0.05016500 0.00345300 0.09352500 0.00000000 -Ca 6.18179714 8.23605192 14.72047809 T 1 -0.01395400 -0.01711500 0.00725200 -0.01395400 -0.01711500 0.00725200 0.00000000 -Ca 4.02771633 5.39645902 12.87158612 T 1 -0.00422600 -0.00437900 -0.00989100 -0.00422600 -0.00437900 -0.00989100 0.00000000 -Ca 5.29286385 8.37282991 11.06899315 F 0 0.00000000 0.00000000 0.00000000 -0.06387400 0.12905200 -0.14980200 0.00000000 -Ca 10.61981392 11.37783194 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.11375900 -0.00375100 0.09747800 0.00000000 -Ca 10.08060195 2.39488721 14.48378086 T 1 0.00203000 0.00157200 0.00263600 0.00203000 0.00157200 0.00263600 0.00000000 -Ca 7.79118509 11.37677127 12.80437995 T 1 -0.00192400 -0.00360900 0.00235100 -0.00192400 -0.00360900 0.00235100 0.00000000 -Ca 9.16700935 2.36282587 10.87199360 F 0 0.00000000 0.00000000 0.00000000 -0.06345000 -0.06804200 -0.09961900 0.00000000 -Ca 10.61981392 5.36782789 8.89534622 F 0 0.00000000 0.00000000 0.00000000 0.07391600 0.00617900 0.06973900 0.00000000 -Ca 10.17024817 8.32619803 14.45269135 T 1 -0.00144100 -0.00235500 0.00062900 -0.00144100 -0.00235500 0.00062900 0.00000000 -Ca 7.93780219 5.35678803 12.68377912 T 1 -0.00750500 -0.00382100 -0.00369600 -0.00750500 -0.00382100 -0.00369600 0.00000000 -Ca 9.16700935 8.37282991 10.87199360 F 0 0.00000000 0.00000000 0.00000000 -0.08586500 0.04851300 -0.08901300 0.00000000 -C 4.61057859 5.15894678 15.66616301 T 2 0.00235400 0.00013300 0.02778800 0.00235400 0.00013300 0.02778800 0.00000000 -C 4.69285499 6.40600493 15.43560033 T 2 -0.00017300 0.00366600 -0.00889600 -0.00017300 0.00366600 -0.00889600 0.00000000 -H 2.12628101 5.23447084 14.30949065 T 2 -0.00036500 0.00651000 -0.00382200 -0.00036500 0.00651000 -0.00382200 0.00000000 -O 4.50138607 3.88679622 15.80289140 T 2 -0.02309800 0.00122700 -0.00095900 -0.02309800 0.00122700 -0.00095900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz deleted file mode 100644 index d61dee953..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_127_9635_0_100-1.xyz +++ /dev/null @@ -1,680 +0,0 @@ -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-451.47235941 energy=-451.47235941 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-451.51254072 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00662600 -0.00655000 0.07965000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00713300 0.00908100 -0.12176600 0.00000000 -Ga 2.18670736 2.21895051 17.09705516 T 1 0.00800500 -0.00015500 -0.00102000 0.00800500 -0.00015500 -0.00102000 0.00000000 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01532000 0.00771400 0.38345700 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01052400 -0.00629400 -0.17703000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00892000 0.00064800 -0.85285100 0.00000000 -Tc 8.84959022 4.47886105 16.82801964 T 1 0.01750300 -0.01060800 -0.00822200 0.01750300 -0.01060800 -0.00822200 0.00000000 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00696600 0.01262400 -0.91081400 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00399400 0.00156000 0.49128600 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00221000 -0.00446500 -0.07093000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00530000 -0.00004500 -0.05344300 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00333500 -0.00174800 0.49578300 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00373000 0.01211100 0.36931800 0.00000000 -Ti 8.87724401 2.26067214 15.52438480 T 1 -0.01323800 -0.00541200 0.00633400 -0.01323800 -0.00541200 0.00633400 0.00000000 -Ti 2.21815739 4.47960700 15.53714175 T 1 0.01680500 -0.00831100 -0.00171800 0.01680500 -0.00831100 -0.00171800 0.00000000 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.07247200 0.00159600 0.32352100 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00657600 0.00179900 0.07975400 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00692700 0.01162800 -0.11241800 0.00000000 -Ga 2.17955105 6.74281945 17.09376826 T 1 0.00650300 -0.01174100 0.00387200 0.00650300 -0.01174100 0.00387200 0.00000000 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.01545700 0.01246300 0.38365500 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00683800 -0.00555700 -0.18384300 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00804800 -0.01299200 -0.85136800 0.00000000 -Tc 8.88275291 0.03022988 16.81762335 T 1 -0.00851200 -0.00712800 0.00910400 -0.00851200 -0.00712800 0.00910400 0.00000000 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01036200 -0.02291700 -0.90182100 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00401400 0.00097000 0.49079600 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00227500 0.00611100 -0.07010700 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00528300 0.00026700 -0.07077600 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00386500 0.00219700 0.48904100 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00133700 -0.00912800 0.36794300 0.00000000 -Ti 8.87409299 6.69471237 15.52259535 T 1 -0.00510800 0.00514100 0.00336000 -0.00510800 0.00514100 0.00336000 0.00000000 -Ti 2.20668468 0.03234911 15.51581877 T 1 -0.00171800 -0.00159100 0.00940600 -0.00171800 -0.00159100 0.00940600 0.00000000 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00060200 0.00103400 0.34984200 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01814900 -0.00682700 0.07698500 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00287300 0.00840400 -0.13808100 0.00000000 -Ga 6.67934980 2.21923225 17.10706295 T 1 -0.03336200 0.01669900 -0.01342300 -0.03336200 0.01669900 -0.01342300 0.00000000 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.00043700 0.01486400 0.68968100 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01021300 -0.00613000 -0.11198200 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00499400 0.00038000 -0.85373700 0.00000000 -Tc 4.39831081 4.47069402 16.93214431 T 1 0.00101300 0.00621100 -0.02211600 0.00101300 0.00621100 -0.02211600 0.00000000 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02096000 -0.00084200 -0.92560100 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00077700 0.00218600 0.50075400 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00216000 0.00403600 -0.05521700 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00175200 -0.00005800 -0.05436800 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00072400 -0.00178100 0.49627300 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00497200 -0.07155500 0.31355100 0.00000000 -Ti 4.43125232 2.23693500 15.51444061 T 1 -0.00601200 0.00373100 0.00255200 -0.00601200 0.00373100 0.00255200 0.00000000 -Ti 6.65242554 4.47549380 15.53179738 T 1 -0.01088700 0.00566900 -0.00277300 -0.01088700 0.00566900 -0.00277300 0.00000000 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.06254400 -0.00141800 0.31412000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01762900 0.00141800 0.07767500 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00266500 0.01232400 -0.12052300 0.00000000 -Ga 6.68204195 6.73409701 17.10716891 T 1 -0.01817600 -0.00272800 0.00701500 -0.01817600 -0.00272800 0.00701500 0.00000000 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00495400 0.00604600 0.28962800 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01229100 -0.00629800 -0.17394700 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00414700 -0.01279200 -0.85211500 0.00000000 -Tc 4.43186543 0.02959259 16.82586842 T 1 -0.00327300 -0.00323600 -0.01501200 -0.00327300 -0.00323600 -0.01501200 0.00000000 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02896100 -0.01690500 -0.92090100 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00069900 0.00037000 0.49997100 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00212300 -0.00225700 -0.05340100 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00899100 0.00018600 -0.07393200 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00086300 0.00217500 0.48957700 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00386800 0.07429400 0.31820500 0.00000000 -Ti 4.42935688 6.71889572 15.51737511 T 1 -0.00232000 -0.01098400 0.00479600 -0.00232000 -0.01098400 0.00479600 0.00000000 -Ti 6.65553656 0.02914022 15.52082984 T 1 -0.00180500 -0.00245400 0.00810700 -0.00180500 -0.00245400 0.00810700 0.00000000 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00421500 -0.00099900 0.35595800 0.00000000 -O 4.44995784 4.45080432 18.87465475 T 2 0.01867200 0.01654600 0.00407600 0.01867200 0.01654600 0.00407600 0.00000000 -H 3.57614862 4.48810847 19.31021046 T 2 0.00154100 -0.00058200 -0.00979000 0.00154100 -0.00058200 -0.00979000 0.00000000 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-451.40301777 energy=-451.40301777 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.16472100 2.20853915 17.07906982 T 1 -0.00065800 0.01328100 0.00496700 -0.00065800 0.01328100 0.00496700 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.81821634 4.47576429 16.82657708 T 1 -0.00398700 -0.00337300 -0.00725300 -0.00398700 -0.00337300 -0.00725300 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85561769 2.25817360 15.52325391 T 1 -0.00294100 0.00146500 -0.00289100 -0.00294100 0.00146500 -0.00289100 -Ti 2.21555938 4.47760903 15.52012580 T 1 0.00547200 0.00004300 0.01246200 0.00547200 0.00004300 0.01246200 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.16560863 6.74489654 17.08662114 T 1 0.00399300 -0.01269900 -0.00453200 0.00399300 -0.01269900 -0.00453200 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87351313 0.03034392 16.81825077 T 1 -0.00597000 0.00443400 -0.00443500 -0.00597000 0.00443400 -0.00443500 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85444640 6.69606902 15.52655354 T 1 0.00049200 -0.00042800 -0.00219100 0.00049200 -0.00042800 -0.00219100 -Ti 2.19958442 0.02733820 15.51187306 T 1 0.00243000 -0.00047600 0.00554300 0.00243000 -0.00047600 0.00554300 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.66112237 2.22496775 17.10793539 T 1 0.01111700 -0.00800900 -0.00426200 0.01111700 -0.00800900 -0.00426200 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.31763760 4.47570996 16.91235841 T 1 -0.01298200 -0.00056400 -0.00815700 -0.01298200 -0.00056400 -0.00815700 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41289770 2.23673832 15.50792116 T 1 0.00015800 -0.00541300 0.00921500 0.00015800 -0.00541300 0.00921500 -Ti 6.65512093 4.47632141 15.52971452 T 1 -0.00601000 -0.00287200 0.00713700 -0.00601000 -0.00287200 0.00713700 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65198336 6.72515721 17.10844352 T 1 -0.00086700 0.01144300 0.00414100 -0.00086700 0.01144300 0.00414100 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.42378591 0.02603194 16.82145982 T 1 0.00614900 0.00075100 -0.00042200 0.00614900 0.00075100 -0.00042200 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41059329 6.71972195 15.50715879 T 1 -0.00244200 0.00075200 0.00762100 -0.00244200 0.00075200 0.00762100 -Ti 6.64890602 0.02765276 15.52376963 T 1 -0.00281000 0.00154000 -0.00028200 -0.00281000 0.00154000 -0.00028200 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 4.03184878 4.46410549 18.83388627 T 2 0.09691500 -0.00341600 0.05908500 0.09691500 -0.00341600 0.05908500 -H 3.06779288 4.42451312 19.00030456 T 2 0.06794000 0.00908000 0.15847600 0.06794000 0.00908000 0.15847600 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-451.17414146 energy=-451.17414146 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.14678143 2.17298614 17.07983400 T 1 0.00864600 0.02664800 -0.01828200 0.00864600 0.02664800 -0.01828200 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.82779383 4.47473835 16.82693931 T 1 -0.00886000 -0.00482300 0.00952300 -0.00886000 -0.00482300 0.00952300 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85202523 2.25726479 15.52296177 T 1 -0.00317100 0.00378100 -0.00174100 -0.00317100 0.00378100 -0.00174100 -Ti 2.21754596 4.47427504 15.50462204 T 1 0.00172600 -0.00159600 -0.01938300 0.00172600 -0.00159600 -0.01938300 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.15948682 6.76774777 17.08402024 T 1 0.00686700 -0.02693900 -0.01593400 0.00686700 -0.02693900 -0.01593400 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.88662839 0.02894948 16.81555523 T 1 -0.01138800 0.00337300 -0.00408700 -0.01138800 0.00337300 -0.00408700 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.86013925 6.69680454 15.52653002 T 1 -0.01570400 -0.00269400 -0.01021200 -0.01570400 -0.00269400 -0.01021200 -Ti 2.19937406 0.02460800 15.50020136 T 1 0.00307500 -0.00050600 0.00610200 0.00307500 -0.00050600 0.00610200 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.64479047 2.24691458 17.10315034 T 1 0.00791500 -0.01824700 0.00077600 0.00791500 -0.01824700 0.00077600 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.34546060 4.47785552 16.85639775 T 1 -0.05987300 -0.01289800 -0.05572600 -0.05987300 -0.01289800 -0.05572600 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.40932338 2.23610607 15.49898164 T 1 -0.00660900 -0.00493400 0.00343700 -0.00660900 -0.00493400 0.00343700 -Ti 6.67434879 4.47793378 15.51223343 T 1 -0.01583700 -0.00486000 0.00936400 -0.01583700 -0.00486000 0.00936400 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65000017 6.70743470 17.09963169 T 1 0.00414700 0.01608700 0.01231000 0.00414700 0.01608700 0.01231000 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41710008 0.02695722 16.81987136 T 1 0.00241400 -0.01510300 -0.00956300 0.00241400 -0.01510300 -0.00956300 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41337777 6.72077526 15.49909820 T 1 -0.00853300 0.00584900 -0.00627800 -0.00853300 0.00584900 -0.00627800 -Ti 6.64679058 0.03053109 15.53124341 T 1 -0.00121700 -0.00978500 -0.00050500 -0.00121700 -0.00978500 -0.00050500 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 3.77405727 4.46035091 18.71500127 T 2 0.11655300 0.00498400 0.09638200 0.11655300 0.00498400 0.09638200 -H 2.80920003 4.39326605 18.51516712 T 2 -0.00255100 0.02746800 0.56914300 -0.00255100 0.02746800 0.56914300 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.58593085 energy=-450.58593085 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.13982446 2.15294221 17.09218634 T 1 -0.01168700 -0.02678900 -0.04506800 -0.01168700 -0.02678900 -0.04506800 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.84831327 4.47607389 16.83026564 T 1 0.02287300 -0.00648700 0.00711000 0.02287300 -0.00648700 0.00711000 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85512230 2.25296630 15.52343214 T 1 0.00587100 0.01841500 -0.00440100 0.00587100 0.01841500 -0.00440100 -Ti 2.20625923 4.47618452 15.52280628 T 1 0.07914200 -0.00250600 -0.20455200 0.07914200 -0.00250600 -0.20455200 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.15264912 6.78788130 17.09840258 T 1 -0.01193500 -0.00274600 -0.01980500 -0.01193500 -0.00274600 -0.01980500 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.88772830 0.03006607 16.81300766 T 1 0.01239900 -0.00228500 0.00730200 0.01239900 -0.00228500 0.00730200 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.86189608 6.70140406 15.52642518 T 1 0.00129700 -0.01512800 0.00000500 0.00129700 -0.01512800 0.00000500 -Ti 2.19986923 0.02701311 15.49923545 T 1 -0.00652700 -0.01126900 -0.01784500 -0.00652700 -0.01126900 -0.01784500 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63865530 2.26092144 17.09659651 T 1 0.02136400 -0.01113700 0.00955000 0.02136400 -0.01113700 0.00955000 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.39813562 4.48247970 16.89353424 T 1 0.33474700 0.00079100 -0.80947100 0.33474700 0.00079100 -0.80947100 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41751424 2.22992185 15.50187740 T 1 -0.03131000 0.07546600 0.00886700 -0.03131000 0.07546600 0.00886700 -Ti 6.69824170 4.47807528 15.49965047 T 1 -0.04704500 -0.00465900 0.02483200 -0.04704500 -0.00465900 0.02483200 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.64025724 6.69287322 17.09241195 T 1 0.01491600 0.00423800 0.01752100 0.01491600 0.00423800 0.01752100 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41789745 0.02806929 16.82022354 T 1 -0.00380000 -0.00932600 -0.00909600 -0.00380000 -0.00932600 -0.00909600 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41553629 6.72885063 15.50340847 T 1 -0.01711300 -0.06642100 -0.00652400 -0.01711300 -0.06642100 -0.00652400 -Ti 6.64780260 0.02897504 15.53517115 T 1 -0.00262800 0.00374700 -0.00832400 -0.00262800 0.00374700 -0.00832400 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 3.68200145 4.44465261 18.65906109 T 2 -1.21698900 -0.07580100 -0.53484600 -1.21698900 -0.07580100 -0.53484600 -H 2.80107280 4.37537667 18.00998687 T 2 0.75582300 0.10720900 2.00453000 0.75582300 0.10720900 2.00453000 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-449.92867621 energy=-449.92867621 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.14058751 2.15481213 17.09838674 T 1 0.00163200 -0.00117800 -0.00331200 0.00163200 -0.00117800 -0.00331200 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.84619900 4.47732194 16.83128394 T 1 -0.00049200 0.00170700 0.00475700 -0.00049200 0.00170700 0.00475700 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85306726 2.25051335 15.52348490 T 1 -0.00549700 0.00240700 0.00426900 -0.00549700 0.00240700 0.00426900 -Ti 2.19845474 4.47545435 15.54456189 T 1 -0.00689900 -0.00581000 0.00664200 -0.00689900 -0.00581000 0.00664200 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.15379087 6.78916888 17.10156143 T 1 -0.00268800 -0.00305800 -0.00265500 -0.00268800 -0.00305800 -0.00265500 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.88651298 0.03038636 16.81123863 T 1 -0.00589400 -0.00491300 -0.00338300 -0.00589400 -0.00491300 -0.00338300 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.86044459 6.70396119 15.52740230 T 1 -0.00245300 -0.00246400 0.00457600 -0.00245300 -0.00246400 0.00457600 -Ti 2.19868290 8.92499774 15.50193922 T 1 -0.00070000 -0.00429100 0.00023400 -0.00070000 -0.00429100 0.00023400 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63616791 2.26304430 17.09583081 T 1 -0.00179200 0.00303800 0.00003200 -0.00179200 0.00303800 0.00003200 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.35692498 4.47842613 16.99096428 T 1 0.01305100 -0.00541000 -0.00669900 0.01305100 -0.00541000 -0.00669900 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.42043857 2.22204363 15.50060597 T 1 -0.00853400 -0.00175000 0.00490900 -0.00853400 -0.00175000 0.00490900 -Ti 6.70513204 4.47756743 15.49678391 T 1 0.00089400 -0.00203000 -0.00240400 0.00089400 -0.00203000 -0.00240400 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63874592 6.69169344 17.09025569 T 1 0.00087500 -0.01130600 0.00753000 0.00087500 -0.01130600 0.00753000 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41935563 0.02877821 16.81792045 T 1 -0.00129900 0.00291800 -0.00222900 -0.00129900 0.00291800 -0.00222900 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41679420 6.73494469 15.50404263 T 1 -0.00688000 -0.00146800 0.00391200 -0.00688000 -0.00146800 0.00391200 -Ti 6.65046456 0.02880067 15.53742250 T 1 -0.00142900 0.00204400 0.00422600 -0.00142900 0.00204400 0.00422600 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 3.83251035 4.45259249 18.72410723 T 2 0.00001300 -0.01236100 -0.00917800 0.00001300 -0.01236100 -0.00917800 -H 2.70885580 4.36247963 17.76430138 T 2 0.00316000 0.01227700 0.00965500 0.00316000 0.01227700 0.00965500 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.29556278 energy=-450.29556278 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.14746648 2.15380448 17.09942978 T 1 0.02962000 -0.00689000 0.00261600 0.02962000 -0.00689000 0.00261600 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.83385938 4.47912698 16.83013648 T 1 -0.06378600 0.00550800 -0.01663700 -0.06378600 0.00550800 -0.01663700 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85102906 2.24808326 15.52314250 T 1 -0.01015600 -0.01074500 0.00517100 -0.01015600 -0.01074500 0.00517100 -Ti 2.18394191 4.47559461 15.55350585 T 1 -0.05089400 -0.00607900 0.04654100 -0.05089400 -0.00607900 0.04654100 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.15956137 6.78994419 17.10150917 T 1 0.02335800 -0.00393500 -0.00342300 0.02335800 -0.00393500 -0.00342300 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.88446050 0.02961272 16.81051143 T 1 -0.01850400 -0.00175000 -0.00791600 -0.01850400 -0.00175000 -0.00791600 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85915008 6.70641015 15.52721665 T 1 -0.00784800 0.00462400 0.00296400 -0.00784800 0.00462400 0.00296400 -Ti 2.19758293 8.92513714 15.50214713 T 1 0.00524600 -0.00540800 -0.00507400 0.00524600 -0.00540800 -0.00507400 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63272908 2.26412657 17.09493461 T 1 -0.01636700 0.01145500 -0.00588400 -0.01636700 0.01145500 -0.00588400 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.33445853 4.48100243 17.07412855 T 1 -0.09616500 0.00067000 0.42448200 -0.09616500 0.00067000 0.42448200 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.42076809 2.21614182 15.50248954 T 1 -0.00342400 -0.02657200 0.00802500 -0.00342400 -0.02657200 0.00802500 -Ti 6.70712457 4.47786073 15.49667700 T 1 0.01882400 -0.00309800 -0.00718000 0.01882400 -0.00309800 -0.00718000 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63698109 6.69044073 17.09010250 T 1 -0.00193400 -0.01202500 0.00699800 -0.00193400 -0.01202500 0.00699800 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41993301 0.02869643 16.81682437 T 1 -0.00001800 0.00747900 -0.00685500 -0.00001800 0.00747900 -0.00685500 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41667930 6.73940987 15.50783132 T 1 -0.01086500 0.02980200 0.00956400 -0.01086500 0.02980200 0.00956400 -Ti 6.65337305 0.02840128 15.54054744 T 1 0.00194600 -0.00043200 0.00731200 0.00194600 -0.00043200 0.00731200 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 4.00228231 4.46419567 18.78954656 T 2 0.81389800 0.04422800 0.30237600 0.81389800 0.04422800 0.30237600 -H 2.60025722 4.34944628 17.55421471 T 2 -0.53365300 -0.03383700 -0.99176500 -0.53365300 -0.03383700 -0.99176500 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.6039823 energy=-450.6039823 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.16026656 2.15675668 17.08916135 T 1 0.01216700 -0.00227600 -0.01840400 0.01216700 -0.00227600 -0.01840400 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.82067890 4.48234110 16.81796357 T 1 -0.01113000 -0.00171400 -0.01122500 -0.01113000 -0.00171400 -0.01122500 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.84707003 2.24417856 15.52427715 T 1 -0.00853000 0.00341400 0.00296900 -0.00853000 0.00341400 0.00296900 -Ti 2.16105362 4.47729603 15.51194981 T 1 -0.03870900 0.00176500 -0.05611600 -0.03870900 0.00176500 -0.05611600 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.16835190 6.77691346 17.08025601 T 1 0.01622400 -0.01717600 -0.02055000 0.01622400 -0.01717600 -0.02055000 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87897558 0.03077516 16.81232152 T 1 -0.00896800 -0.00894300 -0.00453200 -0.00896800 -0.00894300 -0.00453200 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85329144 6.70917532 15.52659741 T 1 -0.01848300 -0.00115700 0.00042600 -0.01848300 -0.00115700 0.00042600 -Ti 2.19932467 8.92466251 15.50302495 T 1 -0.00404000 -0.00192300 0.00422400 -0.00404000 -0.00192300 0.00422400 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63399352 2.26166839 17.09914925 T 1 0.00264600 -0.00223700 0.00254000 0.00264600 -0.00223700 0.00254000 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.34214643 4.48486265 17.12616200 T 1 0.00417400 -0.01542000 0.05467100 0.00417400 -0.01542000 0.05467100 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.42506138 2.21200556 15.50283726 T 1 0.00829500 -0.00386500 0.00347300 0.00829500 -0.00386500 0.00347300 -Ti 6.69721444 4.47685926 15.49470427 T 1 -0.01317700 0.00683700 0.00562600 -0.01317700 0.00683700 0.00562600 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63856772 6.69073956 17.09758546 T 1 -0.00203500 0.00726200 0.00542400 -0.00203500 0.00726200 0.00542400 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41922369 0.02974289 16.81450179 T 1 -0.01362500 0.00536600 0.00561100 -0.01362500 0.00536600 0.00561100 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.42103875 6.74466292 15.50874850 T 1 0.00687000 -0.00705000 0.00831900 0.00687000 -0.00705000 0.00831900 -Ti 6.65609747 0.02761401 15.54473566 T 1 0.01065400 -0.00168300 0.00364600 0.01065400 -0.00168300 0.00364600 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 4.26195744 4.48079128 18.84719144 T 2 0.32123700 0.00236200 0.06424200 0.32123700 0.00236200 0.06424200 -H 2.54901053 4.33743448 17.37828649 T 2 -0.05410100 -0.01616000 -0.22068700 -0.05410100 -0.01616000 -0.22068700 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.70340004 energy=-450.70340004 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.14541253 2.14041627 17.07429245 T 1 -0.01820600 -0.02554000 0.00285400 -0.01820600 -0.02554000 0.00285400 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.83264864 4.48653042 16.80301539 T 1 0.00364200 -0.00490900 -0.00056800 0.00364200 -0.00490900 -0.00056800 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.84603814 2.24536372 15.51893098 T 1 0.00032700 0.00555100 -0.00042000 0.00032700 0.00555100 -0.00042000 -Ti 2.14704538 4.47809958 15.49762038 T 1 -0.01078700 -0.00215400 -0.02360400 -0.01078700 -0.00215400 -0.02360400 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.18240806 6.75095522 17.07288282 T 1 0.00301900 -0.00085300 -0.00423700 0.00301900 -0.00085300 -0.00423700 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87420957 0.03254184 16.81129190 T 1 0.00231700 -0.00282100 -0.00010800 0.00231700 -0.00282100 -0.00010800 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.85834415 6.70865462 15.52582987 T 1 0.00547400 -0.00698400 -0.00066700 0.00547400 -0.00698400 -0.00066700 -Ti 2.20442638 8.91439924 15.50398834 T 1 0.00224400 -0.00090300 -0.00380700 0.00224400 -0.00090300 -0.00380700 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65188210 2.25408311 17.10156541 T 1 0.00606300 0.00011300 0.00206600 0.00606300 0.00011300 0.00206600 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43384641 4.49623663 17.13642988 T 1 0.01278400 0.00162900 0.02698800 0.01278400 0.00162900 0.02698800 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.44330806 2.20650742 15.50047383 T 1 -0.00052000 -0.00104400 -0.00112800 -0.00052000 -0.00104400 -0.00112800 -Ti 6.68852476 4.47870796 15.48607803 T 1 0.00384900 0.00062400 -0.00197400 0.00384900 0.00062400 -0.00197400 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65897400 6.70512480 17.09796688 T 1 0.00440700 0.00556500 0.00026400 0.00440700 0.00556500 0.00026400 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.41807850 0.03058954 16.81108235 T 1 -0.00959400 0.00533900 0.00880800 -0.00959400 0.00533900 0.00880800 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43652354 6.74525797 15.51060176 T 1 0.00141100 0.00895600 -0.00293900 0.00141100 0.00895600 -0.00293900 -Ti 6.66202207 0.02693054 15.54244695 T 1 0.00166100 0.00834300 -0.00405600 0.00166100 0.00834300 -0.00405600 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 4.65401620 4.48819275 18.83933099 T 2 0.10924400 0.00368000 0.00075600 0.10924400 0.00368000 0.00075600 -H 2.68751124 4.19484139 17.30395112 T 2 0.04913800 -0.01991000 -0.01901000 0.04913800 -0.01991000 -0.01901000 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-450.8142633 energy=-450.8142633 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.00747913 2.02879711 17.14225100 T 1 -0.07473600 -0.05997300 0.03710300 -0.07473600 -0.05997300 0.03710300 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.84471294 4.47954709 16.79576564 T 1 0.01246700 -0.00438100 0.00632100 0.01246700 -0.00438100 0.00632100 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.82648871 2.24997099 15.50668371 T 1 -0.00774400 0.00050700 -0.01551300 -0.00774400 0.00050700 -0.01551300 -Ti 2.13241135 4.46966444 15.51172997 T 1 -0.00911800 -0.01788700 0.01285900 -0.00911800 -0.01788700 0.01285900 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.21248503 6.71475301 17.07410782 T 1 0.02350200 -0.03093400 0.00100100 0.02350200 -0.03093400 0.00100100 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 8.86657133 0.03379207 16.81111051 T 1 -0.00392600 -0.00760700 -0.00235900 -0.00392600 -0.00760700 -0.00235900 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.87134278 6.70666273 15.52790378 T 1 0.00963100 -0.01068100 -0.00437000 0.00963100 -0.01068100 -0.00437000 -Ti 2.20175348 8.89606315 15.49407408 T 1 0.00078900 -0.01309900 -0.00815000 0.00078900 -0.01309900 -0.00815000 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.63284202 2.27433630 17.09075938 T 1 -0.00643600 0.00954600 -0.00619300 -0.00643600 0.00954600 -0.00619300 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.55312632 4.61061516 17.16225875 T 1 0.05305700 0.06090200 -0.01211100 0.05305700 0.06090200 -0.01211100 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.39743754 2.20919528 15.53065492 T 1 -0.02482600 -0.00111400 0.02022500 -0.02482600 -0.00111400 0.02022500 -Ti 6.68716817 4.49281398 15.49106447 T 1 -0.00354400 0.00683100 0.00739000 -0.00354400 0.00683100 0.00739000 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 6.67137375 6.73347219 17.08325281 T 1 0.00720700 0.00745700 -0.00975300 0.00720700 0.00745700 -0.00975300 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tc 4.40239883 0.04240189 16.80738831 T 1 -0.01615900 0.00713100 -0.00303800 -0.01615900 0.00713100 -0.00303800 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.44056256 6.75607235 15.50737721 T 1 0.01301100 0.00871600 -0.00116000 0.01301100 0.00871600 -0.00116000 -Ti 6.65579993 0.04605107 15.53368442 T 1 -0.00855500 0.00877900 -0.00529200 -0.00855500 0.00877900 -0.00529200 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 4.84095992 4.65999249 18.84880798 T 2 0.11207300 0.08675800 0.02219000 0.11207300 0.08675800 0.02219000 -H 3.02065199 3.78984291 17.05284179 T 2 0.18289400 -0.19397500 -0.10556800 0.18289400 -0.19397500 -0.10556800 -66 -Lattice="8.896364212036133 -6.671204918847399e-32 -5.447452054667249e-16 -1.430644577143144e-15 8.896364212036133 -5.447452054667249e-16 -0.0 4.62231639140713e-15 37.74407958984375" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-451.07712243 energy=-451.07712243 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-451.11183025 pbc="T T T" -Ga 2.20740438 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 -0.00448600 -0.01760100 0.06073600 0.00000000 -Ga 8.87967753 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00445000 0.01324700 -0.11586500 0.00000000 -Ga 1.93988960 1.99129140 17.20956873 T 1 0.02102900 0.01710100 -0.00434300 0.02102900 0.01710100 -0.00434300 0.00000000 -Ga 8.87967753 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.00138400 0.03650300 0.11278300 0.00000000 -Tc 8.87967753 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.03487600 -0.00629400 -0.12505900 0.00000000 -Tc 2.20740438 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.01145200 0.00246900 -0.86645200 0.00000000 -Tc 8.88600278 4.44834214 16.80079722 T 1 0.00424400 0.00104100 0.00452800 0.00424400 0.00104100 0.00452800 0.00000000 -Tc 2.20740438 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.08242300 0.07183800 -0.57577600 0.00000000 -Ti 8.87967753 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00142700 -0.00024900 0.49550600 0.00000000 -Ti 8.87967753 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00520000 -0.00975200 -0.06013300 0.00000000 -Ti 2.20740438 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.00754400 -0.00292400 -0.04364000 0.00000000 -Ti 2.20740438 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00241300 0.00295700 0.50085600 0.00000000 -Ti 8.87967753 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.02184800 0.00392400 0.26542600 0.00000000 -Ti 8.82588216 2.24500829 15.50137012 T 1 -0.00942600 0.00818300 -0.00072300 -0.00942600 0.00818300 -0.00072300 0.00000000 -Ti 2.13912370 4.42447966 15.53237608 T 1 -0.00502000 0.00265700 0.00076700 -0.00502000 0.00265700 0.00076700 0.00000000 -Ti 2.20740438 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.08516200 -0.01956200 0.31728000 0.00000000 -Ga 2.20740438 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 -0.00073900 0.00369000 0.08366800 0.00000000 -Ga 8.87967753 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00494900 0.00835600 -0.11195000 0.00000000 -Ga 2.23603490 6.66358165 17.07551181 T 1 0.00842700 0.00464300 0.01583100 0.00842700 0.00464300 0.01583100 0.00000000 -Ga 8.87967753 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.05821100 -0.04093100 0.28570600 0.00000000 -Tc 8.87967753 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.00964800 -0.00894000 -0.15987200 0.00000000 -Tc 2.20740438 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 0.00754600 -0.01058800 -0.86951300 0.00000000 -Tc 8.86433842 8.90745278 16.80746550 T 1 0.00109400 -0.00386200 0.01464200 0.00109400 -0.00386200 0.01464200 0.00000000 -Tc 2.20740438 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.10879300 -0.22338600 -0.66125800 0.00000000 -Ti 8.87967753 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00006600 0.00496100 0.49530400 0.00000000 -Ti 8.87967753 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00345400 0.01296200 -0.05969800 0.00000000 -Ti 2.20740438 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.01123100 -0.00264700 -0.06467800 0.00000000 -Ti 2.20740438 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00209000 -0.00162400 0.49322100 0.00000000 -Ti 8.87967753 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00475000 0.00185900 0.28536800 0.00000000 -Ti 8.89584396 6.70035137 15.52706434 T 1 -0.00399900 -0.00562300 -0.00559200 -0.00399900 -0.00562300 -0.00559200 0.00000000 -Ti 2.19839108 8.87411175 15.50327422 T 1 0.00406800 -0.00497800 -0.00918700 0.00406800 -0.00497800 -0.00918700 0.00000000 -Ti 2.20740438 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.00169100 -0.01964600 0.26273900 0.00000000 -Ga 6.65558672 2.25357103 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01762400 -0.01423400 0.08424700 0.00000000 -Ga 4.43149567 4.47766209 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00744100 0.01001300 -0.13571500 0.00000000 -Ga 6.60908544 2.29218797 17.07072010 T 1 0.00492000 0.01101000 0.00591900 0.00492000 0.01101000 0.00591900 0.00000000 -Ga 4.43149567 4.47766209 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.02792400 -0.01071900 0.50405400 0.00000000 -Tc 4.43149567 4.47766209 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01164100 -0.00760600 -0.06022000 0.00000000 -Tc 6.65558672 2.25357103 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00402900 0.00004900 -0.86757200 0.00000000 -Tc 4.63519621 4.66857159 17.17996515 T 1 -0.00186500 -0.00540000 -0.00866100 -0.00186500 -0.00540000 -0.00866100 0.00000000 -Tc 6.65558672 2.25357103 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.21709800 0.09473400 -0.66310100 0.00000000 -Ti 4.43149567 2.25357103 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00179000 -0.00052400 0.50305400 0.00000000 -Ti 4.43149567 2.25357103 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00592700 0.00892800 -0.04045800 0.00000000 -Ti 6.65558672 4.47766209 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00368500 0.00101100 -0.04884600 0.00000000 -Ti 6.65558672 4.47766209 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00081700 0.00012800 0.50234000 0.00000000 -Ti 4.43149567 2.25357103 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.02386300 -0.08371100 0.32179100 0.00000000 -Ti 4.37397628 2.18559774 15.53271479 T 1 -0.00394800 -0.00336700 -0.00082500 -0.00394800 -0.00336700 -0.00082500 0.00000000 -Ti 6.69841273 4.50176102 15.49761510 T 1 -0.00557700 0.00647500 0.00014100 -0.00557700 0.00647500 0.00014100 0.00000000 -Ti 6.65558672 4.47766209 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.10015100 0.01656200 0.26402700 0.00000000 -Ga 6.65558672 6.70175338 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.02130200 0.00776300 0.09309300 0.00000000 -Ga 4.43149567 0.02948022 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00552600 0.01030800 -0.11682800 0.00000000 -Ga 6.69118848 6.74004772 17.07117451 T 1 0.01651600 0.02262200 0.00840100 0.01651600 0.02262200 0.00840100 0.00000000 -Ga 4.43149567 0.02948022 13.88888168 F 0 0.00000000 0.00000000 0.00000000 0.01801600 0.01230500 0.11797900 0.00000000 -Tc 4.43149567 0.02948022 10.74354172 F 0 0.00000000 0.00000000 0.00000000 0.01190100 0.01555700 -0.12430000 0.00000000 -Tc 6.65558672 6.70175338 7.59820080 F 0 0.00000000 0.00000000 0.00000000 -0.00573200 -0.01381700 -0.87106900 0.00000000 -Tc 4.40161393 0.03160210 16.80343826 T 1 0.00332900 0.00163900 0.00610400 0.00332900 0.00163900 0.00610400 0.00000000 -Tc 6.65558672 6.70175338 13.88888168 F 0 0.00000000 0.00000000 0.00000000 -0.00843900 -0.01050700 -0.87465900 0.00000000 -Ti 4.43149567 6.70175338 6.02553082 F 0 0.00000000 0.00000000 0.00000000 -0.00455800 0.00337700 0.50454900 0.00000000 -Ti 4.43149567 6.70175338 9.17087173 F 0 0.00000000 0.00000000 0.00000000 -0.00183000 -0.00280200 -0.04648600 0.00000000 -Ti 6.65558672 0.02948022 9.17087173 F 0 0.00000000 0.00000000 0.00000000 0.01202400 -0.00101100 -0.06204900 0.00000000 -Ti 6.65558672 0.02948022 6.02553082 F 0 0.00000000 0.00000000 0.00000000 0.00083200 -0.00025700 0.49232100 0.00000000 -Ti 4.43149567 6.70175338 12.31621170 F 0 0.00000000 0.00000000 0.00000000 0.01222400 0.10148400 0.27027100 0.00000000 -Ti 4.45120343 6.74498603 15.50086162 T 1 0.00506400 -0.01267200 -0.00160100 0.00506400 -0.01267200 -0.00160100 0.00000000 -Ti 6.65261234 0.04711716 15.52833410 T 1 -0.00485000 0.00779200 -0.00001000 -0.00485000 0.00779200 -0.00001000 0.00000000 -Ti 6.65558672 0.02948022 12.31621170 F 0 0.00000000 0.00000000 0.00000000 -0.00035700 -0.00339100 0.28214900 0.00000000 -O 4.91603547 4.94438211 18.84868421 T 2 0.01570800 0.01734000 -0.00608200 0.01570800 0.01734000 -0.00608200 0.00000000 -H 3.43903837 3.48824710 16.68031417 T 2 0.00870700 0.00313600 0.00742400 0.00870700 0.00313600 0.00742400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz deleted file mode 100644 index 73e5e0abb..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_154_1581_1_111-0.xyz +++ /dev/null @@ -1,760 +0,0 @@ -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-362.44899596 energy=-362.44899596 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-362.48448946 pbc="T T T" -Ga 3.17441195 3.90707756 13.43420338 T 1 0.02315200 0.01861100 0.00915100 0.02315200 0.01861100 0.00915100 0.00000000 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.22556400 0.04718700 -0.48052700 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04591300 -0.03979600 0.59789200 0.00000000 -Pt 1.35569372 3.89089772 11.42495049 T 1 0.00009100 0.01265800 0.00602800 0.00009100 0.01265800 0.00602800 0.00000000 -Pt 5.39400348 1.39204984 13.49982645 T 1 -0.00547100 0.04041900 -0.00440500 -0.00547100 0.04041900 -0.00440500 0.00000000 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.08873100 -0.07675500 -0.45322400 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.09233100 0.01953000 0.55912600 0.00000000 -Pt 3.46436689 2.03788312 11.47174276 T 1 -0.00434300 -0.00764100 -0.00887700 -0.00434300 -0.00764100 -0.00887700 0.00000000 -Ga 3.19265446 7.86651081 13.42294559 T 1 -0.00361600 -0.00303900 0.01782400 -0.00361600 -0.00303900 0.01782400 0.00000000 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.22453700 -0.09392600 -0.48347900 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04487400 0.04126900 0.59413400 0.00000000 -Pt 1.36572892 7.87881214 11.42071834 T 1 0.01509000 -0.01591900 0.00728300 0.01509000 -0.01591900 0.00728300 0.00000000 -Pt 6.31391828 5.90694837 14.01765245 T 1 -0.00728300 -0.01564400 -0.01695800 -0.00728300 -0.01564400 -0.01695800 0.00000000 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.07614200 -0.00594900 -0.52828600 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.06962000 0.00508800 0.60316300 0.00000000 -Pt 3.47679920 5.86865727 11.44798591 T 1 -0.01388100 0.00884200 0.03622200 -0.01388100 0.00884200 0.03622200 0.00000000 -Ga 3.24517729 11.82532973 13.62987634 T 1 0.00078600 0.00539600 0.00781000 0.00078600 0.00539600 0.00781000 0.00000000 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.08026000 -0.00426500 -0.72481900 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02042300 0.00327800 0.62571600 0.00000000 -Pt 1.54200632 11.83451332 11.43345558 T 1 -0.01808200 0.00304900 0.00498100 -0.01808200 0.00304900 0.00498100 0.00000000 -Pt 5.39995455 10.34232933 13.49089756 T 1 0.00095700 -0.00222500 0.00236000 0.00095700 -0.00222500 0.00236000 0.00000000 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.09456700 0.10075100 -0.51223500 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.08754700 -0.01921400 0.56350700 0.00000000 -Pt 3.46108936 9.74206138 11.46596918 T 1 -0.01313500 -0.00328400 -0.00063300 -0.01313500 -0.00328400 -0.00063300 0.00000000 -Ga 7.56820944 3.72873210 13.55602184 T 1 -0.01119900 -0.01930100 -0.02163900 -0.01119900 -0.01930100 -0.02163900 0.00000000 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.20862200 0.05581400 -0.46688400 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00416800 -0.16466600 0.58699300 0.00000000 -Pt 5.36589425 3.93634250 12.14149976 T 1 -0.00997600 -0.04511300 -0.01856000 -0.00997600 -0.04511300 -0.01856000 0.00000000 -Pt 9.27143697 1.83422306 13.43819414 T 1 -0.02474600 0.02660300 -0.00924300 -0.02474600 0.02660300 -0.00924300 0.00000000 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00702000 0.74930200 -0.79886300 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07246000 0.00578600 0.54158600 0.00000000 -Pt 7.27977454 2.01965562 11.45528582 T 1 0.02108100 0.01494400 0.01558700 0.02108100 0.01494400 0.01558700 0.00000000 -Ga 7.54031198 8.07548886 13.53661700 T 1 0.01465800 0.01870700 -0.00251800 0.01465800 0.01870700 -0.00251800 0.00000000 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.19661100 -0.10266900 -0.47554700 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00494700 0.17990100 0.56515900 0.00000000 -Pt 5.35730489 7.82185195 12.07743233 T 1 0.00597600 0.02959100 0.00591000 0.00597600 0.02959100 0.00591000 0.00000000 -Pt 9.34074067 5.86756970 13.40872968 T 1 -0.00594000 -0.00126100 -0.00348000 -0.00594000 -0.00126100 -0.00348000 0.00000000 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.06795900 0.01960000 0.22424700 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07684600 0.00362600 0.60795900 0.00000000 -Pt 7.28815441 5.87429800 11.45120695 T 1 0.01740300 0.00555400 -0.00163000 0.01740300 0.00555400 -0.00163000 0.00000000 -Ga 7.50797629 11.82726415 13.69580050 T 1 -0.01187600 -0.00124600 0.00692800 -0.01187600 -0.00124600 0.00692800 0.00000000 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.07823400 -0.00198300 -0.71063500 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00456700 -0.00169100 0.28338400 0.00000000 -Pt 5.36596866 11.83294182 11.26243589 T 1 -0.01631800 0.01234200 -0.01205500 -0.01631800 0.01234200 -0.01205500 0.00000000 -Pt 9.28841960 9.93743612 13.43522719 T 1 -0.02366400 -0.02699000 0.00138100 -0.02366400 -0.02699000 0.00138100 0.00000000 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00668300 -0.74914600 -0.84258300 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.07122300 -0.00271800 0.54650600 0.00000000 -Pt 7.28441293 9.75586362 11.44923448 T 1 0.01115500 0.00750200 -0.00903900 0.01115500 0.00750200 -0.00903900 0.00000000 -Ga 11.28251442 3.90574886 13.36963680 T 1 -0.00003900 0.00294100 -0.00032800 -0.00003900 0.00294100 -0.00032800 0.00000000 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04788700 -0.04418800 -0.73867300 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.05038700 -0.02386700 0.59597300 0.00000000 -Pt 9.35918604 3.88333991 11.44053997 T 1 -0.03007100 0.00343200 0.01160900 -0.03007100 0.00343200 0.01160900 0.00000000 -Pt 1.46559308 1.88829431 13.43291008 T 1 0.00407300 0.00237800 -0.01856400 0.00407300 0.00237800 -0.01856400 0.00000000 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04703500 0.07835000 -0.54171800 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00631800 0.01733300 0.53799800 0.00000000 -Pt 11.29930033 1.83861505 11.50201380 T 1 0.01598100 0.00162300 -0.00301000 0.01598100 0.00162300 -0.00301000 0.00000000 -Ga 11.27873845 7.86886505 13.36613837 T 1 0.00268100 -0.00650400 0.00694600 0.00268100 -0.00650400 0.00694600 0.00000000 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.06788000 0.00824100 -0.72891100 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.05156200 0.02668400 0.59921800 0.00000000 -Pt 9.34181330 7.87872451 11.45479695 T 1 -0.00327100 0.00644100 0.00437800 -0.00327100 0.00644100 0.00437800 0.00000000 -Pt 1.47507711 5.89197173 13.39397247 T 1 0.00498700 -0.00420600 -0.01340300 0.00498700 -0.00420600 -0.01340300 0.00000000 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.15202900 0.01583600 -0.63337100 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00387800 0.00436700 0.49254300 0.00000000 -Pt 11.29385869 5.89227753 11.46463692 T 1 0.01504800 -0.00590700 0.00167100 0.01504800 -0.00590700 0.00167100 0.00000000 -Ga 11.32914756 11.82765938 13.36820400 T 1 0.01729800 0.00145000 0.00960200 0.01729800 0.00145000 0.00960200 0.00000000 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.02932400 -0.00492100 -0.62234800 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01512900 0.00842000 0.61583100 0.00000000 -Pt 9.23219317 11.83523511 11.40222017 T 1 -0.01278900 -0.00414700 0.00984600 -0.01278900 -0.00414700 0.00984600 0.00000000 -Pt 1.46265177 9.87690503 13.42838068 T 1 -0.00433700 0.00623800 -0.01665300 -0.00433700 0.00623800 -0.01665300 0.00000000 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.04268800 -0.10644400 -0.53873000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00538800 -0.01823300 0.54072700 0.00000000 -Pt 11.30055198 9.92009282 11.48759388 T 1 -0.00987600 0.01796000 0.01010200 -0.00987600 0.01796000 0.01010200 0.00000000 -C 5.92750927 5.93783635 15.85060314 T 2 0.00742300 -0.00368900 -0.01229400 0.00742300 -0.00368900 -0.01229400 0.00000000 -O 5.71363396 5.96172542 16.99968139 T 2 -0.00925000 -0.01049500 -0.00315700 -0.00925000 -0.01049500 -0.00315700 0.00000000 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-362.23493629 energy=-362.23493629 pbc="T T T" -Ga 3.31956054 3.70061222 13.58286652 T 1 0.00932600 0.01110400 -0.00995800 0.00932600 0.01110400 -0.00995800 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.53001432 3.97368305 11.45950582 T 1 -0.00019400 -0.00261100 0.00226200 -0.00019400 -0.00261100 0.00226200 -Pt 5.32092145 1.92322040 13.41138140 T 1 0.00140500 -0.00812000 -0.00234100 0.00140500 -0.00812000 -0.00234100 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.37594587 1.88204673 11.42451193 T 1 -0.00030800 0.00366100 0.00067800 -0.00030800 0.00366100 0.00067800 -Ga 3.39593560 8.09257369 13.45320947 T 1 -0.00348800 -0.00420300 0.00186200 -0.00348800 -0.00420300 0.00186200 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.53203789 7.79557319 11.47457550 T 1 -0.00123000 0.00307200 -0.00513300 -0.00123000 0.00307200 -0.00513300 -Pt 5.54892650 5.07099844 13.93723408 T 1 -0.03393500 0.00102000 0.02717000 -0.03393500 0.00102000 0.02717000 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.41781265 5.88564531 12.19105889 T 1 -0.00139100 0.00159100 -0.00848400 -0.00139100 0.00159100 -0.00848400 -Ga 3.39576026 11.84913111 13.36835530 T 1 0.00170500 0.00469100 0.00502200 0.00170500 0.00469100 0.00502200 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34358507 11.84167153 11.52462980 T 1 0.00283000 0.00024900 0.00589300 0.00283000 0.00024900 0.00589300 -Pt 5.38583072 9.77858997 13.39374366 T 1 -0.00582000 0.00557500 -0.00044100 -0.00582000 0.00557500 -0.00044100 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38160828 9.90870584 11.42645968 T 1 0.00017700 -0.00226700 -0.00085200 0.00017700 -0.00226700 -0.00085200 -Ga 7.56088395 3.66918603 13.45618144 T 1 0.00235900 0.03720000 -0.00043100 0.00235900 0.03720000 -0.00043100 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.33764216 3.95477014 11.43844312 T 1 0.00372400 -0.00060600 0.01334300 0.00372400 -0.00060600 0.01334300 -Pt 9.42295895 1.90990578 13.44020799 T 1 -0.00171400 0.01261600 -0.00119800 -0.00171400 0.01261600 -0.00119800 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.35393237 1.89245641 11.46477981 T 1 -0.00183400 0.00570600 -0.00055200 -0.00183400 0.00570600 -0.00055200 -Ga 7.35283293 8.01893248 13.35336552 T 1 0.00216900 0.00697000 0.00953100 0.00216900 0.00697000 0.00953100 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.32018056 7.78138842 11.45015747 T 1 0.01132000 0.00293800 0.00245500 0.01132000 0.00293800 0.00245500 -Pt 9.78408582 5.89368018 13.46175311 T 1 -0.00166700 -0.01245500 0.00764500 -0.00166700 -0.01245500 0.00764500 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.33302421 5.90408979 11.86551716 T 1 0.00004300 0.00086200 0.02453500 0.00004300 0.00086200 0.02453500 -Ga 7.35897274 11.83474022 13.36362683 T 1 0.00040100 0.00259500 -0.00025200 0.00040100 0.00259500 -0.00025200 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.37987469 11.83668022 11.47801248 T 1 -0.00209100 -0.00046900 -0.00856300 -0.00209100 -0.00046900 -0.00856300 -Pt 9.34679571 9.81873243 13.41875033 T 1 -0.00060800 -0.00413800 0.00234700 -0.00060800 -0.00413800 0.00234700 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.35279735 9.88776390 11.41598643 T 1 0.00091200 0.00374500 -0.00111700 0.00091200 0.00374500 -0.00111700 -Ga 11.27505505 3.75487459 13.65787612 T 1 0.01724800 0.00506400 0.00267900 0.01724800 0.00506400 0.00267900 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.26499727 3.94054926 11.45288552 T 1 0.00086600 0.00114300 -0.01250300 0.00086600 0.00114300 -0.01250300 -Pt 1.38325369 2.01794366 13.43892280 T 1 0.00053100 -0.00128100 0.00019200 0.00053100 -0.00128100 0.00019200 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31809496 2.00243580 11.41694166 T 1 -0.00228300 -0.00191600 -0.00271600 -0.00228300 -0.00191600 -0.00271600 -Ga 11.30086586 8.02199627 13.63466113 T 1 0.00206800 0.00168000 0.00151400 0.00206800 0.00168000 0.00151400 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.26406035 7.82822266 11.44654347 T 1 -0.00602100 -0.00494800 -0.00601900 -0.00602100 -0.00494800 -0.00601900 -Pt 0.88379459 5.86808809 13.50651291 T 1 -0.00424100 0.00609900 0.00142500 -0.00424100 0.00609900 0.00142500 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.30853926 5.88253135 11.26136302 T 1 -0.00256000 0.00039900 0.00092600 -0.00256000 0.00039900 0.00092600 -Ga 11.29236195 11.80045921 13.38547473 T 1 -0.00041300 0.01073000 -0.00645100 -0.00041300 0.01073000 -0.00645100 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.39270339 11.82970569 11.46346260 T 1 -0.00632200 0.00276300 0.00714500 -0.00632200 0.00276300 0.00714500 -Pt 1.39403709 9.80059266 13.44120947 T 1 -0.00536800 -0.00857000 -0.00015400 -0.00536800 -0.00857000 -0.00015400 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31374692 9.74805898 11.43860507 T 1 -0.00362000 0.00521900 -0.00599500 -0.00362000 0.00521900 -0.00599500 -C 6.19800978 5.59789198 15.62010624 T 2 -0.10144200 -0.01043600 0.04901400 -0.10144200 -0.01043600 0.04901400 -O 6.81901017 5.92180413 16.55848665 T 2 -0.17220000 -0.00265100 0.10298700 -0.17220000 -0.00265100 0.10298700 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-361.93356848 energy=-361.93356848 pbc="T T T" -Ga 3.33505657 3.71227369 13.58496550 T 1 0.00904700 -0.01034700 0.00972100 0.00904700 -0.01034700 0.00972100 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.53866464 3.96799892 11.45333627 T 1 0.00482300 0.00929000 0.00136300 0.00482300 0.00929000 0.00136300 -Pt 5.31486336 1.95175109 13.42100926 T 1 0.00234500 -0.03849100 -0.00779100 0.00234500 -0.03849100 -0.00779100 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.37802190 1.87372779 11.42759599 T 1 -0.00011500 0.00538000 -0.00768800 -0.00011500 0.00538000 -0.00768800 -Ga 3.40227530 8.09723417 13.45707970 T 1 0.00315200 -0.00441000 0.00537600 0.00315200 -0.00441000 0.00537600 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.53171583 7.79083839 11.48980129 T 1 0.00281900 0.00011600 -0.00790300 0.00281900 0.00011600 -0.00790300 -Pt 5.64410692 5.12840766 13.86983218 T 1 -0.02339000 0.00432700 0.05161900 -0.02339000 0.00432700 0.05161900 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.42115267 5.88048772 12.21542742 T 1 0.00303500 0.01038900 -0.00520200 0.00303500 0.01038900 -0.00520200 -Ga 3.38507286 11.84207638 13.37315661 T 1 0.00205000 0.00667200 0.00217400 0.00205000 0.00667200 0.00217400 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34024408 11.84519337 11.51574549 T 1 0.00124400 0.00251900 0.01154800 0.00124400 0.00251900 0.01154800 -Pt 5.38882261 9.78226429 13.39895492 T 1 0.00002500 0.00129100 -0.00728400 0.00002500 0.00129100 -0.00728400 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38326025 9.90985686 11.42140241 T 1 -0.00255900 -0.00271500 0.00217500 -0.00255900 -0.00271500 0.00217500 -Ga 7.52890818 3.55017822 13.47819978 T 1 -0.00451900 0.07092200 -0.08745200 -0.00451900 0.07092200 -0.08745200 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.32748973 3.94986382 11.42364642 T 1 0.00536900 0.00389100 0.02004100 0.00536900 0.00389100 0.02004100 -Pt 9.42487808 1.84827975 13.45216826 T 1 -0.00549000 0.02067700 -0.00591900 -0.00549000 0.02067700 -0.00591900 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.35252514 1.88271806 11.45218993 T 1 -0.00033900 -0.01327600 -0.00226700 -0.00033900 -0.01327600 -0.00226700 -Ga 7.35648522 8.01057151 13.31204142 T 1 0.00198500 0.00112000 0.00432500 0.00198500 0.00112000 0.00432500 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.30038070 7.78493478 11.45496086 T 1 0.00547300 -0.00007800 -0.00121900 0.00547300 -0.00007800 -0.00121900 -Pt 9.77635982 5.94742250 13.44581890 T 1 0.00569700 -0.00931600 0.00478700 0.00569700 -0.00931600 0.00478700 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34129394 5.91862543 11.73497709 T 1 -0.00161400 -0.00759900 0.05116400 -0.00161400 -0.00759900 0.05116400 -Ga 7.37398034 11.82331027 13.36807234 T 1 -0.00465900 0.00026000 0.00358000 -0.00465900 0.00026000 0.00358000 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.37972928 11.84122991 11.49844056 T 1 -0.00221900 -0.00892500 -0.02275400 -0.00221900 -0.00892500 -0.02275400 -Pt 9.33841433 9.83515359 13.41367464 T 1 0.00729100 -0.01123300 0.00227800 0.00729100 -0.01123300 0.00227800 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34802656 9.89123185 11.41059788 T 1 0.00476400 -0.00164000 -0.00082500 0.00476400 -0.00164000 -0.00082500 -Ga 11.23583575 3.75246428 13.61873356 T 1 0.01024300 -0.00461900 0.00965100 0.01024300 -0.00461900 0.00965100 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.25802779 3.93347858 11.50310797 T 1 0.00596400 0.00334500 -0.01447300 0.00596400 0.00334500 -0.01447300 -Pt 1.39001069 2.01679014 13.43577534 T 1 0.00896500 0.02034900 0.00134600 0.00896500 0.02034900 0.00134600 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31581899 2.01000792 11.42120853 T 1 0.00500900 0.00125200 0.00002300 0.00500900 0.00125200 0.00002300 -Ga 11.32577759 8.02055819 13.60912180 T 1 -0.00828600 0.01810100 0.02882000 -0.00828600 0.01810100 0.02882000 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.28278387 7.84744128 11.43546343 T 1 -0.00019600 -0.00692200 -0.00174700 -0.00019600 -0.00692200 -0.00174700 -Pt 0.88219539 5.83011384 13.50621225 T 1 0.00032600 0.02512000 -0.00001000 0.00032600 0.02512000 -0.00001000 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.30901943 5.87228693 11.25986172 T 1 0.00341000 -0.00206500 -0.00344800 0.00341000 -0.00206500 -0.00344800 -Ga 11.29741510 11.78531535 13.39009487 T 1 -0.00834000 0.01171300 0.00044300 -0.00834000 0.01171300 0.00044300 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.40056804 11.82448052 11.44029951 T 1 0.00210300 -0.00037200 0.00581700 0.00210300 -0.00037200 0.00581700 -Pt 1.41040977 9.81479807 13.44415249 T 1 -0.00565400 -0.00614200 0.00283300 -0.00565400 -0.00614200 0.00283300 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.32146474 9.75046862 11.44601726 T 1 0.00169500 -0.00076900 -0.00483200 0.00169500 -0.00076900 -0.00483200 -C 6.58232358 5.66320542 15.41091034 T 2 -0.14533100 -0.02176800 0.11631500 -0.14533100 -0.02176800 0.11631500 -O 7.44104769 5.94304437 16.16043462 T 2 -0.21471300 0.03044300 0.24445700 -0.21471300 0.03044300 0.24445700 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-361.46358738 energy=-361.46358738 pbc="T T T" -Ga 3.29498448 3.72371369 13.57229545 T 1 0.04046000 0.02741800 0.01279100 0.04046000 0.02741800 0.01279100 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52782151 3.95648944 11.44452848 T 1 0.01897700 0.01291100 0.00387600 0.01897700 0.01291100 0.00387600 -Pt 5.30518211 2.01789911 13.43776334 T 1 -0.09465200 -0.11267200 0.00129800 -0.09465200 -0.11267200 0.00129800 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.37743667 1.86587002 11.43791937 T 1 -0.00757500 0.01029200 -0.04076900 -0.00757500 0.01029200 -0.04076900 -Ga 3.39591331 8.10049808 13.45446056 T 1 -0.00520500 -0.00449300 -0.00296100 -0.00520500 -0.00449300 -0.00296100 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52442021 7.79224041 11.49839549 T 1 0.00577300 -0.00842500 -0.00078900 0.00577300 -0.00842500 -0.00078900 -Pt 5.70900107 5.13529022 13.78402151 T 1 0.02917100 0.03609800 0.04091200 0.02917100 0.03609800 0.04091200 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.41661062 5.87797179 12.21482146 T 1 0.02359800 0.00275700 0.01564200 0.02359800 0.00275700 0.01564200 -Ga 3.36571879 11.83356385 13.37363376 T 1 0.01993900 0.02246500 0.00510700 0.01993900 0.02246500 0.00510700 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.33912849 11.84388362 11.48997482 T 1 -0.00271800 0.00983900 0.02039300 -0.00271800 0.00983900 0.02039300 -Pt 5.38010840 9.78315982 13.40805531 T 1 0.00079900 0.00064500 -0.00640100 0.00079900 0.00064500 -0.00640100 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38765224 9.91363472 11.41298297 T 1 -0.00870100 -0.00158900 0.00878900 -0.00870100 -0.00158900 0.00878900 -Ga 7.51489161 3.40253241 13.63739803 T 1 -0.04023400 -0.01318000 -0.32459800 -0.04023400 -0.01318000 -0.32459800 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.30947900 3.94367799 11.39367341 T 1 0.02428200 0.00756400 0.04293900 0.02428200 0.00756400 0.04293900 -Pt 9.42673439 1.81840788 13.46262979 T 1 0.04780300 -0.02351700 0.01920200 0.04780300 -0.02351700 0.01920200 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34792218 1.90019114 11.44800295 T 1 -0.00223000 -0.02026300 0.02141700 -0.00223000 -0.02026300 0.02141700 -Ga 7.34579804 8.03160318 13.31003507 T 1 -0.00157700 -0.01561200 -0.10050800 -0.00157700 -0.01561200 -0.10050800 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28123474 7.78738840 11.46092603 T 1 0.00280200 0.00244500 -0.00491300 0.00280200 0.00244500 -0.00491300 -Pt 9.76244520 5.97680984 13.43371720 T 1 0.09368500 -0.01144700 0.01762100 0.09368500 -0.01144700 0.01762100 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.33893485 5.93545943 11.63454458 T 1 0.01675400 0.00939000 0.05239500 0.01675400 0.00939000 0.05239500 -Ga 7.38098046 11.82123960 13.36582074 T 1 -0.00176600 -0.02186900 -0.00268500 -0.00176600 -0.02186900 -0.00268500 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.38490262 11.85704217 11.53995596 T 1 -0.00745500 -0.01966700 -0.04866000 -0.00745500 -0.01966700 -0.04866000 -Pt 9.31763426 9.85500066 13.41355553 T 1 0.01689700 0.00084300 -0.00502400 0.01689700 0.00084300 -0.00502400 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.33563616 9.89182418 11.40345745 T 1 0.01073800 0.01190800 -0.01223000 0.01073800 0.01190800 -0.01223000 -Ga 11.20198667 3.74919019 13.59135955 T 1 0.02840500 -0.01110100 0.02242700 0.02840500 -0.01110100 0.02242700 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.24382761 3.93329721 11.53320797 T 1 -0.01550200 -0.00253300 0.04275200 -0.01550200 -0.00253300 0.04275200 -Pt 1.37628005 1.98779262 13.43158696 T 1 0.00824400 0.03714100 -0.00005600 0.00824400 0.03714100 -0.00005600 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.30472486 2.00723849 11.42079100 T 1 0.00887500 0.01983500 -0.01508200 0.00887500 0.01983500 -0.01508200 -Ga 11.33958089 8.00943449 13.56210246 T 1 0.01387600 0.05220700 0.05875600 0.01387600 0.05220700 0.05875600 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.28326597 7.86423418 11.43660949 T 1 0.02384000 -0.01081300 -0.00314700 0.02384000 -0.01081300 -0.00314700 -Pt 0.88871061 5.78631457 13.50997753 T 1 -0.00385300 0.04554700 -0.01359500 -0.00385300 0.04554700 -0.01359500 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.30298787 5.87647618 11.26850267 T 1 0.01704300 -0.03810700 -0.03101600 0.01704300 -0.03810700 -0.03101600 -Ga 11.30813206 11.77989218 13.38566804 T 1 0.00474400 -0.00961900 0.01068400 0.00474400 -0.00961900 0.01068400 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.39226306 11.82573582 11.43135829 T 1 0.01132300 0.00425700 -0.01142000 0.01132300 0.00425700 -0.01142000 -Pt 1.41844536 9.83057619 13.43782690 T 1 -0.00235900 0.00283500 0.01375100 -0.00235900 0.00283500 0.01375100 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31658980 9.75725519 11.45255550 T 1 0.00898300 -0.00589700 -0.00537100 0.00898300 -0.00589700 -0.00537100 -C 6.87331515 5.69626246 15.14537223 T 2 -0.11344800 -0.17523300 0.30603800 -0.11344800 -0.17523300 0.30603800 -O 7.91426547 5.86678151 15.68033066 T 2 -0.23878400 0.23927200 0.47763100 -0.23878400 0.23927200 0.47763100 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-360.5714392 energy=-360.5714392 pbc="T T T" -Ga 3.26657259 3.70225039 13.56323261 T 1 0.02997100 0.06124400 -0.00692200 0.02997100 0.06124400 -0.00692200 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.51603159 3.94571444 11.43724174 T 1 0.01099700 -0.00228000 0.00246300 0.01099700 -0.00228000 0.00246300 -Pt 5.39339133 2.11513909 13.44225976 T 1 -0.24381400 -0.15028500 -0.00057300 -0.24381400 -0.15028500 -0.00057300 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38746781 1.85840771 11.47063634 T 1 -0.02924800 0.00338300 -0.06697900 -0.02924800 0.00338300 -0.06697900 -Ga 3.40352145 8.10263952 13.45210477 T 1 -0.02975000 -0.01919100 -0.01010100 -0.02975000 -0.01919100 -0.01010100 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52295894 7.79318774 11.50034976 T 1 -0.01468900 0.01557800 0.00695700 -0.01468900 0.01557800 0.00695700 -Pt 5.68140133 5.11212750 13.73724334 T 1 0.11019600 0.13225600 -0.05090800 0.11019600 0.13225600 -0.05090800 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40311474 5.87753561 12.20963188 T 1 0.00907700 -0.01660600 -0.01154100 0.00907700 -0.01660600 -0.01154100 -Ga 3.34900168 11.81767034 13.37148811 T 1 -0.00621800 0.02336000 -0.00738800 -0.00621800 0.02336000 -0.00738800 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34108623 11.83950685 11.47027167 T 1 -0.00102800 0.00577300 0.02647000 -0.00102800 0.00577300 0.02647000 -Pt 5.37831516 9.78830111 13.41889611 T 1 -0.00886700 -0.02535300 0.01570200 -0.00886700 -0.02535300 0.01570200 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39622800 9.91387079 11.40730250 T 1 -0.00049200 0.00523600 0.00398400 -0.00049200 0.00523600 0.00398400 -Ga 7.55961125 3.40615757 13.92454920 T 1 -0.28748200 -0.41875500 -0.59602900 -0.28748200 -0.41875500 -0.59602900 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.29088158 3.93773503 11.35704450 T 1 0.03201300 0.00084700 0.06593600 0.03201300 0.00084700 0.06593600 -Pt 9.37934593 1.84316403 13.44792279 T 1 0.13402700 -0.03816200 0.05157400 0.13402700 -0.03816200 0.05157400 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.35418133 1.92053357 11.42902543 T 1 -0.01338000 -0.00103000 0.06167000 -0.01338000 -0.00103000 0.06167000 -Ga 7.34904803 8.03954034 13.39687129 T 1 -0.05156400 0.14986600 -0.37837500 -0.05156400 0.14986600 -0.37837500 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28175750 7.78677947 11.47067852 T 1 -0.01409900 -0.00890400 -0.00724100 -0.01409900 -0.00890400 -0.00724100 -Pt 9.67925005 5.98186200 13.41411886 T 1 0.33198200 -0.05690300 -0.03136500 0.33198200 -0.05690300 -0.03136500 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.32612862 5.93003754 11.58553755 T 1 0.04130900 0.02814000 0.01354500 0.04130900 0.02814000 0.01354500 -Ga 7.38662343 11.83508480 13.36735763 T 1 0.00913200 -0.01258800 -0.01898100 0.00913200 -0.01258800 -0.01898100 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.39471847 11.87672737 11.58491902 T 1 -0.00845400 -0.03354100 -0.01325600 -0.00845400 -0.03354100 -0.01325600 -Pt 9.30979567 9.85258706 13.41749920 T 1 0.01845800 0.01305400 -0.00536500 0.01845800 0.01305400 -0.00536500 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.32727467 9.88401215 11.41262272 T 1 0.00258100 0.03600300 -0.03380400 0.00258100 0.03600300 -0.03380400 -Ga 11.18375004 3.74749951 13.57207886 T 1 0.04149700 0.00207500 0.02897700 0.04149700 0.00207500 0.02897700 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.26095496 3.93800937 11.51110179 T 1 -0.04359700 -0.01587700 0.00339500 -0.04359700 -0.01587700 0.00339500 -Pt 1.36661985 1.95461944 13.43560911 T 1 0.00435100 0.04237500 -0.00677100 0.00435100 0.04237500 -0.00677100 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29787079 1.99361139 11.42766526 T 1 -0.00267900 0.02150800 -0.00248800 -0.00267900 0.02150800 -0.00248800 -Ga 11.33293877 7.96265371 13.51532905 T 1 0.05668500 0.09937200 0.07601200 0.05668500 0.09937200 0.07601200 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.27008801 7.87288519 11.43195395 T 1 0.00109800 0.00073500 -0.01650300 0.00109800 0.00073500 -0.01650300 -Pt 0.89768635 5.74307200 13.52239134 T 1 -0.01777900 0.05281100 -0.01446000 -0.01777900 0.05281100 -0.01446000 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29360262 5.90223395 11.30051869 T 1 0.02536400 -0.06175500 -0.09388700 0.02536400 -0.06175500 -0.09388700 -Ga 11.30073245 11.78651424 13.37863962 T 1 0.01333600 -0.00905200 0.00367800 0.01333600 -0.00905200 0.00367800 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.38360538 11.82516312 11.44007232 T 1 -0.00264200 0.01927000 0.01182600 -0.00264200 0.01927000 0.01182600 -Pt 1.42062542 9.82803233 13.42817003 T 1 -0.00199900 0.01335200 0.01287900 -0.00199900 0.01335200 0.01287900 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31122682 9.76079395 11.45465154 T 1 -0.00291300 -0.00503600 0.00359800 -0.00291300 -0.00503600 0.00359800 -C 6.98033123 5.84592554 14.88671907 T 2 0.13633000 -0.72829200 0.57511400 0.13633000 -0.72829200 0.57511400 -O 8.11656929 5.65813270 15.26760191 T 2 -0.18106000 0.86142100 0.77126000 -0.18106000 0.86142100 0.77126000 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-359.33157689 energy=-359.33157689 pbc="T T T" -Ga 3.25292376 3.67950495 13.56415366 T 1 0.02493000 0.04840200 0.00201200 0.02493000 0.04840200 0.00201200 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.51136709 3.94702181 11.43774891 T 1 -0.00394200 -0.00373900 0.00257600 -0.00394200 -0.00373900 0.00257600 -Pt 5.47181537 2.16465056 13.44135157 T 1 -0.10807900 -0.05165500 -0.04129900 -0.10807900 -0.05165500 -0.04129900 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39577282 1.85887844 11.49333039 T 1 -0.03065300 -0.00123700 -0.04226800 -0.03065300 -0.00123700 -0.04226800 -Ga 3.41372534 8.10980856 13.45782868 T 1 0.00819000 -0.02607000 -0.01508600 0.00819000 -0.02607000 -0.01508600 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52686333 7.79144871 11.50109887 T 1 -0.02506400 0.01519900 -0.00620800 -0.02506400 0.01519900 -0.00620800 -Pt 5.63561426 5.06054792 13.74861741 T 1 0.08581300 0.02726300 0.00559400 0.08581300 0.02726300 0.00559400 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40489383 5.88112565 12.20700933 T 1 -0.03217300 -0.01024900 -0.00875200 -0.03217300 -0.01024900 -0.00875200 -Ga 3.34845460 11.80766586 13.37214382 T 1 -0.00060100 0.01169300 -0.01612700 -0.00060100 0.01169300 -0.01612700 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34385241 11.83757341 11.46479011 T 1 -0.00402900 0.00816400 -0.00790800 -0.00402900 0.00816400 -0.00790800 -Pt 5.38347630 9.79883789 13.41288350 T 1 0.04814900 -0.06447500 0.01343500 0.04814900 -0.06447500 0.01343500 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39580826 9.91362259 11.40221702 T 1 0.01265900 0.00065500 0.01043700 0.01265900 0.00065500 0.01043700 -Ga 7.66089158 3.54375986 14.13102009 T 1 -0.30298000 -0.41299000 -0.23561500 -0.30298000 -0.41299000 -0.23561500 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28105024 3.93997977 11.33708949 T 1 -0.03998200 -0.02016800 -0.00953900 -0.03998200 -0.02016800 -0.00953900 -Pt 9.33392864 1.85751746 13.42994238 T 1 0.01152800 0.09878700 0.06894700 0.01152800 0.09878700 0.06894700 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.35983561 1.91906781 11.40930812 T 1 -0.01608900 -0.03241800 -0.01003200 -0.01608900 -0.03241800 -0.01003200 -Ga 7.36776704 7.98298108 13.52822289 T 1 -0.16158900 -0.02657700 -0.02300200 -0.16158900 -0.02657700 -0.02300200 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28710280 7.79122800 11.47090312 T 1 0.02109100 -0.02895100 0.05023600 0.02109100 -0.02895100 0.05023600 -Pt 9.56745939 5.99827128 13.42208197 T 1 0.41436200 -0.00221100 -0.14692500 0.41436200 -0.00221100 -0.14692500 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.31019696 5.91914543 11.58034495 T 1 -0.00460300 0.01377900 -0.06704900 -0.00460300 0.01377900 -0.06704900 -Ga 7.38276179 11.84327726 13.37111474 T 1 0.00560500 0.00647900 -0.00254900 0.00560500 0.00647900 -0.00254900 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.39648431 11.88616057 11.58863733 T 1 -0.00436500 0.01548200 0.03603900 -0.00436500 0.01548200 0.03603900 -Pt 9.29994703 9.85003211 13.41903350 T 1 -0.01811100 -0.00664500 -0.00334300 -0.01811100 -0.00664500 -0.00334300 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.32649484 9.87256187 11.42380293 T 1 -0.00613400 0.03713600 -0.01174500 -0.00613400 0.03713600 -0.01174500 -Ga 11.17177651 3.74617926 13.56316942 T 1 -0.01708400 0.02422900 0.00970900 -0.01708400 0.02422900 0.00970900 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.27614132 3.94261334 11.50593857 T 1 -0.05040300 -0.01135300 -0.03663100 -0.05040300 -0.01135300 -0.03663100 -Pt 1.36514806 1.93963366 13.43582573 T 1 -0.01766000 0.01588900 0.00260000 -0.01766000 0.01588900 0.00260000 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29579839 1.98387113 11.43155982 T 1 -0.00700400 0.02804500 0.01442000 -0.00700400 0.02804500 0.01442000 -Ga 11.31554694 7.92787573 13.48709948 T 1 0.05429500 0.06780600 0.05216400 0.05429500 0.06780600 0.05216400 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.26784447 7.87225599 11.44054732 T 1 -0.05572200 0.04460800 -0.06321600 -0.05572200 0.04460800 -0.06321600 -Pt 0.90597321 5.72538511 13.52763741 T 1 -0.01958200 0.02294000 0.00165700 -0.01958200 0.02294000 0.00165700 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.27929535 5.92345812 11.33266283 T 1 0.00612800 -0.03103300 -0.03216000 0.00612800 -0.03103300 -0.03216000 -Ga 11.29697953 11.78743342 13.37615251 T 1 -0.00610100 0.00916200 0.00162100 -0.00610100 0.00916200 0.00162100 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.38263274 11.81992791 11.43384865 T 1 0.03041000 0.04552800 0.05860700 0.03041000 0.04552800 0.05860700 -Pt 1.42070471 9.82401222 13.42164986 T 1 0.00786700 0.01010200 0.01109600 0.00786700 0.01010200 0.01109600 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31175379 9.76344281 11.45496007 T 1 -0.01359500 -0.00350400 0.00576600 -0.01359500 -0.00350400 0.00576600 -C 6.94443848 6.08324627 14.69953432 T 2 2.56430100 -1.55187800 0.33007100 2.56430100 -1.55187800 0.33007100 -O 8.16724313 5.37147250 15.00079150 T 2 -2.30432500 1.68066400 0.13733100 -2.30432500 1.68066400 0.13733100 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-358.07308632 energy=-358.07308632 pbc="T T T" -Ga 3.25107420 3.67596960 13.56469821 T 1 0.00608900 0.02593300 0.00559200 0.00608900 0.02593300 0.00559200 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.51222746 3.94698320 11.43761155 T 1 -0.00837000 0.00066700 0.00489300 -0.00837000 0.00066700 0.00489300 -Pt 5.48150714 2.16878912 13.44340133 T 1 -0.06094300 -0.04812100 -0.02104000 -0.06094300 -0.04812100 -0.02104000 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39848374 1.85974807 11.49602322 T 1 -0.01338800 -0.00339000 -0.01559900 -0.01338800 -0.00339000 -0.01559900 -Ga 3.41317487 8.11131526 13.45862328 T 1 0.01118200 -0.01231100 -0.00155200 0.01118200 -0.01231100 -0.00155200 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52853190 7.78970241 11.50044746 T 1 -0.01738500 0.00722000 -0.00673100 -0.01738500 0.00722000 -0.00673100 -Pt 5.62851901 5.05893786 13.74759007 T 1 0.02907000 -0.03643500 -0.06133700 0.02907000 -0.03643500 -0.06133700 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40797852 5.88320678 12.20994146 T 1 -0.04799800 -0.00328500 -0.03956300 -0.04799800 -0.00328500 -0.03956300 -Ga 3.34804610 11.80722297 13.37285072 T 1 0.00510600 0.00365600 -0.00247200 0.00510600 0.00365600 -0.00247200 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34449936 11.83663037 11.46421282 T 1 0.00099700 0.00475000 -0.00472800 0.00099700 0.00475000 -0.00472800 -Pt 5.38043454 9.80333269 13.41156733 T 1 0.02945900 -0.03203000 -0.00157800 0.02945900 -0.03203000 -0.00157800 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39513934 9.91304576 11.40253906 T 1 0.00193000 -0.00111100 0.00442800 0.00193000 -0.00111100 0.00442800 -Ga 7.68485892 3.57872670 14.15143380 T 1 -0.08697100 -0.04915500 -0.01761400 -0.08697100 -0.04915500 -0.01761400 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28339090 3.94013502 11.33726639 T 1 -0.03399700 -0.00575400 0.00158500 -0.03399700 -0.00575400 0.00158500 -Pt 9.33273601 1.84944461 13.42320330 T 1 -0.02888900 0.08037200 0.02070000 -0.02888900 0.08037200 0.02070000 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.36005915 1.92152280 11.40990632 T 1 -0.00181500 -0.01656400 -0.01021500 -0.00181500 -0.01656400 -0.01021500 -Ga 7.37924972 7.98788301 13.52995149 T 1 -0.04985900 -0.05548900 0.04022300 -0.04985900 -0.05548900 0.04022300 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28521759 7.79451711 11.46652328 T 1 0.01243000 -0.02471600 0.02879100 0.01243000 -0.02471600 0.02879100 -Pt 9.53420548 5.99940572 13.43344171 T 1 0.18219600 -0.03539900 -0.04487300 0.18219600 -0.03539900 -0.04487300 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.31038922 5.91748039 11.58609733 T 1 -0.00850400 0.00670500 -0.02501900 -0.00850400 0.00670500 -0.02501900 -Ga 7.38253243 11.84295439 13.37159853 T 1 0.00525100 0.00484100 0.00302000 0.00525100 0.00484100 0.00302000 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.39796996 11.88653073 11.58602534 T 1 -0.00359000 0.00905200 0.01459400 -0.00359000 0.00905200 0.01459400 -Pt 9.30232242 9.85056589 13.41937457 T 1 -0.00908000 -0.00416100 -0.00464200 -0.00908000 -0.00416100 -0.00464200 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.32639958 9.87012407 11.42422678 T 1 0.00670100 0.01291600 -0.00597700 0.00670100 0.01291600 -0.00597700 -Ga 11.17246357 3.74464070 13.56375689 T 1 -0.03242800 0.02847300 0.01350700 -0.03242800 0.02847300 0.01350700 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.28049751 3.94320013 11.50963171 T 1 -0.01896900 -0.00123600 -0.02431800 -0.01896900 -0.00123600 -0.02431800 -Pt 1.36635097 1.93744652 13.43637788 T 1 -0.00831400 0.00696900 -0.00492400 -0.00831400 0.00696900 -0.00492400 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29749127 1.98136307 11.42971468 T 1 -0.00613800 0.00981800 0.00557900 -0.00613800 0.00981800 0.00557900 -Ga 11.31002416 7.92458076 13.48442097 T 1 0.01371900 0.01485000 0.01333600 0.01371900 0.01485000 0.01333600 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.27269199 7.86878720 11.44614298 T 1 -0.03077100 0.02421400 -0.03710600 -0.03077100 0.02421400 -0.03710600 -Pt 0.90681079 5.72466412 13.52700915 T 1 -0.00976800 0.00505700 -0.00234100 -0.00976800 0.00505700 -0.00234100 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.27936469 5.92666471 11.33400212 T 1 -0.00283700 0.00543200 -0.00716100 -0.00283700 0.00543200 -0.00716100 -Ga 11.29678619 11.78736897 13.37582516 T 1 -0.00282800 0.00674600 -0.00292100 -0.00282800 0.00674600 -0.00292100 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.38084854 11.81651664 11.42991976 T 1 0.02307900 0.01512000 0.02492500 0.02307900 0.01512000 0.02492500 -Pt 1.42076013 9.82295353 13.42164063 T 1 0.00319900 0.00129400 0.00022100 0.00319900 0.00129400 0.00022100 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31336928 9.76268664 11.45403615 T 1 -0.00519000 0.00237600 0.00575800 -0.00519000 0.00237600 0.00575800 -C 6.72992192 6.21553158 14.67269780 T 2 1.25179100 -0.74983900 0.18865700 1.25179100 -0.74983900 0.18865700 -O 8.35848835 5.23117752 14.99089040 T 2 -1.08802700 0.81626200 -0.02245100 -1.08802700 0.81626200 -0.02245100 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-357.76629592 energy=-357.76629592 pbc="T T T" -Ga 3.24985610 3.67105512 13.56419367 T 1 -0.00030200 -0.00030700 0.00258000 -0.00030200 -0.00030700 0.00258000 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.51410629 3.94728169 11.43694767 T 1 -0.00036900 -0.00051500 0.00159200 -0.00036900 -0.00051500 0.00159200 -Pt 5.49195831 2.17644482 13.44663406 T 1 0.00021700 0.00348700 0.00049800 0.00021700 0.00348700 0.00049800 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40010197 1.86023862 11.49885040 T 1 0.00054900 -0.00064600 0.00116100 0.00054900 -0.00064600 0.00116100 -Ga 3.41088165 8.11375025 13.45883618 T 1 0.00021100 -0.00006900 0.00228100 0.00021100 -0.00006900 0.00228100 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.53185807 7.78732237 11.50132271 T 1 0.00026900 0.00054900 -0.00092600 0.00026900 0.00054900 -0.00092600 -Pt 5.61987016 5.06435703 13.75532987 T 1 -0.00029800 -0.00163600 -0.00161100 -0.00029800 -0.00163600 -0.00161100 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.41579912 5.88402729 12.21752595 T 1 -0.00245900 -0.00065400 -0.00100900 -0.00245900 -0.00065400 -0.00100900 -Ga 3.34818164 11.80663482 13.37301014 T 1 -0.00241500 -0.00124800 0.00425700 -0.00241500 -0.00124800 0.00425700 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34475065 11.83564742 11.46456963 T 1 -0.00038600 -0.00090600 0.00089000 -0.00038600 -0.00090600 0.00089000 -Pt 5.37565624 9.80854050 13.41212586 T 1 -0.00100700 0.00054400 -0.00158700 -0.00100700 0.00054400 -0.00158700 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.39486065 9.91352747 11.40244976 T 1 0.00028000 0.00100400 -0.00049000 0.00028000 0.00100400 -0.00049000 -Ga 7.69853304 3.58691251 14.15470552 T 1 0.00217200 -0.01300900 -0.01444100 0.00217200 -0.01300900 -0.01444100 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28962095 3.94140709 11.33783573 T 1 -0.00136600 -0.00076700 0.00028700 -0.00136600 -0.00076700 0.00028700 -Pt 9.33777877 1.83558576 13.41898877 T 1 -0.00162600 0.00074200 0.00004800 -0.00162600 0.00074200 0.00004800 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.36057318 1.92477816 11.41152991 T 1 -0.00106200 0.00122100 -0.00071100 -0.00106200 0.00122100 -0.00071100 -Ga 7.38916385 7.99903504 13.52285877 T 1 -0.00031400 0.00012300 0.00034000 -0.00031400 0.00012300 0.00034000 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28334094 7.79777617 11.46210122 T 1 -0.00216800 -0.00021700 -0.00099800 -0.00216800 -0.00021700 -0.00099800 -Pt 9.50262196 6.00620680 13.44041292 T 1 -0.00006900 0.00491800 -0.00881400 -0.00006900 0.00491800 -0.00881400 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.31155188 5.91624180 11.59068187 T 1 0.00049100 0.00098200 -0.00154900 0.00049100 0.00098200 -0.00154900 -Ga 7.38180383 11.84232417 13.37113784 T 1 0.00084600 -0.00043500 -0.00207200 0.00084600 -0.00043500 -0.00207200 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.39852849 11.88519124 11.58391503 T 1 0.00017200 0.00162800 0.00112200 0.00017200 0.00162800 0.00112200 -Pt 9.30392640 9.85117963 13.42001918 T 1 0.00302900 0.00164200 0.00108500 0.00302900 0.00164200 0.00108500 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.32546512 9.86789585 11.42490346 T 1 -0.00222600 -0.00200800 0.00081000 -0.00222600 -0.00200800 0.00081000 -Ga 11.17787214 3.74071688 13.56129295 T 1 -0.00452900 -0.00097300 0.00196600 -0.00452900 -0.00097300 0.00196600 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.28381226 3.94350609 11.51416630 T 1 0.00251500 0.00061800 0.00147700 0.00251500 0.00061800 0.00147700 -Pt 1.36766638 1.93602909 13.43719057 T 1 -0.00141100 -0.00269300 -0.00106600 -0.00141100 -0.00269300 -0.00106600 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29862284 1.97925842 11.42874292 T 1 0.00036700 -0.00241700 -0.00020900 0.00036700 -0.00241700 -0.00020900 -Ga 11.30891124 7.92319479 13.48189344 T 1 0.00242400 0.00199600 -0.00204700 0.00242400 0.00199600 -0.00204700 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.27759574 7.86483088 11.45240884 T 1 0.00159400 -0.00080000 -0.00400700 0.00159400 -0.00080000 -0.00400700 -Pt 0.90897420 5.72373065 13.52713944 T 1 0.00107100 0.00065500 0.00141300 0.00107100 0.00065500 0.00141300 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.28013452 5.92581230 11.33544606 T 1 0.00044600 0.00107400 0.00206000 0.00044600 0.00107400 0.00206000 -Ga 11.29760924 11.78730404 13.37577259 T 1 0.00378900 -0.00569800 0.00552400 0.00378900 -0.00569800 0.00552400 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.37694216 11.81379208 11.42589963 T 1 -0.00203700 -0.00049200 0.00158600 -0.00203700 -0.00049200 0.00158600 -Pt 1.42062308 9.82267437 13.42210497 T 1 -0.00073600 -0.00156200 -0.00211000 -0.00073600 -0.00156200 -0.00211000 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31420588 9.76210569 11.45297774 T 1 0.00113200 0.00101200 -0.00072200 0.00113200 0.00101200 -0.00072200 -C 6.51365358 6.34760992 14.64310627 T 2 -0.01086400 0.00966200 -0.00219700 -0.01086400 0.00966200 -0.00219700 -O 8.54506651 5.08963699 14.99564783 T 2 0.01387200 -0.00510600 0.00439300 0.01387200 -0.00510600 0.00439300 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-357.88623706 energy=-357.88623706 pbc="T T T" -Ga 3.25718924 3.67381739 13.56596355 T 1 0.00236500 0.00070300 0.00021000 0.00236500 0.00070300 0.00021000 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52108847 3.94531844 11.42715315 T 1 0.00171700 -0.00151300 -0.00216000 0.00171700 -0.00151300 -0.00216000 -Pt 5.51736658 2.19956478 13.45107779 T 1 0.00569400 0.00767000 0.00170600 0.00569400 0.00767000 0.00170600 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40253488 1.85710091 11.52145423 T 1 0.00105000 -0.00174100 0.00757600 0.00105000 -0.00174100 0.00757600 -Ga 3.40443357 8.11256003 13.45951647 T 1 -0.00360300 -0.00124600 0.00052800 -0.00360300 -0.00124600 0.00052800 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.52659166 7.78481071 11.50793426 T 1 -0.00235100 0.00038700 -0.00014200 -0.00235100 0.00038700 -0.00014200 -Pt 5.59879292 5.10416063 13.76604661 T 1 -0.00702400 0.01354200 -0.00004200 -0.00702400 0.01354200 -0.00004200 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.40412125 5.88656033 12.22024997 T 1 -0.00531700 0.00136900 -0.00358600 -0.00531700 0.00136900 -0.00358600 -Ga 3.34878558 11.80220659 13.37344009 T 1 0.00130600 0.00078900 0.00145300 0.00130600 0.00078900 0.00145300 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 1.34454444 11.84255887 11.48020622 T 1 -0.00063300 0.00152900 0.00688100 -0.00063300 0.00152900 0.00688100 -Pt 5.32989392 9.84860641 13.41448165 T 1 -0.01494400 0.01222400 0.00064100 -0.01494400 0.01222400 0.00064100 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.38809593 9.91392012 11.39378654 T 1 -0.00190100 0.00148900 -0.00333400 -0.00190100 0.00148900 -0.00333400 -Ga 7.69374854 3.61442577 14.04607502 T 1 0.00531200 0.01064600 -0.02617200 0.00531200 0.01064600 -0.02617200 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.28858592 3.94528373 11.33822995 T 1 -0.00166700 -0.00150100 -0.00145200 -0.00166700 -0.00150100 -0.00145200 -Pt 9.36668365 1.77148454 13.42145955 T 1 0.00641700 -0.01694800 0.00083500 0.00641700 -0.01694800 0.00083500 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.36683967 1.94152116 11.41958442 T 1 0.00124000 0.00562000 0.00183300 0.00124000 0.00562000 0.00183300 -Ga 7.39398247 8.00389563 13.48633621 T 1 0.00301100 0.00239700 -0.00896600 0.00301100 0.00239700 -0.00896600 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.27527693 7.80276028 11.45937901 T 1 -0.00377400 0.00139900 -0.00158700 -0.00377400 0.00139900 -0.00158700 -Pt 9.51306541 6.03184342 13.44292767 T 1 0.00626700 0.01888400 -0.00950200 0.00626700 0.01888400 -0.00950200 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.31476961 5.91523704 11.61275990 T 1 0.00082400 0.00055800 0.00448400 0.00082400 0.00055800 0.00448400 -Ga 7.36976099 11.83730012 13.37669848 T 1 -0.00465200 -0.00125400 0.00318100 -0.00465200 -0.00125400 0.00318100 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 5.41037076 11.88853185 11.56634278 T 1 0.00447100 0.00151200 -0.00317900 0.00447100 0.00151200 -0.00317900 -Pt 9.31090185 9.86768859 13.42071237 T 1 0.00341600 0.00413100 0.00055700 0.00341600 0.00413100 0.00055700 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 7.31666015 9.84629887 11.44347564 T 1 -0.00386300 -0.00613400 0.00611300 -0.00386300 -0.00613400 0.00611300 -Ga 11.12451103 3.72138267 13.63982831 T 1 -0.01578600 -0.00199500 0.02200700 -0.01578600 -0.00199500 0.02200700 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.28553069 3.94342477 11.53546946 T 1 0.00187500 0.00065300 0.00724000 0.00187500 0.00065300 0.00724000 -Pt 1.35021684 1.96737194 13.44213823 T 1 -0.00489700 0.01012100 0.00158800 -0.00489700 0.01012100 0.00158800 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29730379 1.97934675 11.42200467 T 1 -0.00020600 -0.00049100 -0.00200600 -0.00020600 -0.00049100 -0.00200600 -Ga 11.32437228 7.92605265 13.48151554 T 1 -0.00055200 -0.00206000 -0.00160200 -0.00055200 -0.00206000 -0.00160200 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.29458086 7.86684364 11.46199581 T 1 0.00461700 -0.00152700 0.00071200 0.00461700 -0.00152700 0.00071200 -Pt 0.87654430 5.68242319 13.52809329 T 1 -0.00634000 -0.01152200 0.00130700 -0.00634000 -0.01152200 0.00130700 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.28299581 5.91568378 11.31995560 T 1 -0.00023200 -0.00235900 -0.00382600 -0.00023200 -0.00235900 -0.00382600 -Ga 11.30867678 11.77221007 13.39365162 T 1 0.00477400 -0.00657800 0.00676200 0.00477400 -0.00657800 0.00676200 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 9.35453892 11.80883155 11.40379955 T 1 -0.00808500 -0.00279800 -0.00641200 -0.00808500 -0.00279800 -0.00641200 -Pt 1.41451148 9.81970127 13.42602603 T 1 -0.00290100 -0.00167000 0.00086600 -0.00290100 -0.00167000 0.00086600 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.31497741 9.77427434 11.44811551 T 1 0.00198000 0.00540700 -0.00107800 0.00198000 0.00540700 -0.00107800 -C 6.24371507 6.55033690 14.59428606 T 2 -0.07338700 0.05473400 -0.01052900 -0.07338700 0.05473400 -0.01052900 -O 8.88294273 4.79942973 14.94423772 T 2 0.08544100 -0.08686000 -0.01201900 0.08544100 -0.08686000 -0.01201900 -74 -Lattice="11.861236572265625 0.0 7.26291312298956e-16 1.913362724552739e-15 11.898115158081055 7.285493962572176e-16 0.0 0.0 31.72830581665039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-358.26022239 energy=-358.26022239 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-358.28307442 pbc="T T T" -Ga 3.22940328 3.69584292 13.59169346 T 1 -0.00882900 0.01191800 -0.00135400 -0.00882900 0.01191800 -0.00135400 0.00000000 -Ga 3.38979995 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00749100 0.10741700 -0.61673600 0.00000000 -Pt 1.41292715 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.00168300 0.03516400 0.54378800 0.00000000 -Pt 1.55770323 3.94816251 11.36739366 T 1 -0.01372100 -0.00375100 -0.00537600 -0.01372100 -0.00375100 -0.00537600 0.00000000 -Pt 5.49977637 2.20123794 13.47371930 T 1 -0.00789500 0.01215500 -0.01306100 -0.00789500 0.01215500 -0.01306100 0.00000000 -Pt 1.41292715 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.44433300 -0.17097700 -0.39428000 0.00000000 -Pt 3.38979995 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.05302100 -0.03539200 0.60367400 0.00000000 -Pt 3.37489752 1.85813878 11.64711288 T 1 -0.00843100 -0.00141000 0.01350200 -0.00843100 -0.00141000 0.01350200 0.00000000 -Ga 3.42843972 8.12179911 13.46501113 T 1 -0.00853000 -0.02017400 -0.00460900 -0.00853000 -0.02017400 -0.00460900 0.00000000 -Ga 3.38979995 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.03518900 -0.29156400 -0.52206600 0.00000000 -Pt 1.41292715 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02063900 -0.08716400 0.57127200 0.00000000 -Pt 1.52252449 7.76008924 11.54111468 T 1 -0.00241300 0.00889300 -0.01573200 -0.00241300 0.00889300 -0.01573200 0.00000000 -Pt 5.66034242 5.09865264 13.77081744 T 1 -0.02638800 0.00597800 -0.00865900 -0.02638800 0.00597800 -0.00865900 0.00000000 -Pt 1.41292715 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.66030800 0.26269200 -0.73170600 0.00000000 -Pt 3.38979995 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.05882400 0.03704900 0.67573100 0.00000000 -Pt 3.41830865 5.89090341 12.25067656 T 1 -0.00199300 -0.01227300 -0.01410500 -0.00199300 -0.01227300 -0.01410500 0.00000000 -Ga 3.42557213 11.74712832 13.35937196 T 1 -0.00328900 -0.00414400 -0.01061700 -0.00328900 -0.00414400 -0.01061700 0.00000000 -Ga 3.38979995 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.00586500 0.20305400 -0.62683100 0.00000000 -Pt 1.41292715 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.00141700 0.08639900 0.59488900 0.00000000 -Pt 1.36242263 11.90137584 11.60612100 T 1 -0.00888800 0.01043700 -0.00451600 -0.00888800 0.01043700 -0.00451600 0.00000000 -Pt 5.33143734 9.89473180 13.40156036 T 1 -0.00550500 -0.01492600 -0.00553800 -0.00550500 -0.01492600 -0.00553800 0.00000000 -Pt 1.41292715 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.17359700 -0.02415400 -0.32097300 0.00000000 -Pt 3.38979995 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02544300 0.01666800 0.55876700 0.00000000 -Pt 3.37536236 9.90515354 11.37394248 T 1 0.00429900 0.01184300 0.00414400 0.00429900 0.01184300 0.00414400 0.00000000 -Ga 7.78528019 3.65886449 13.80935962 T 1 0.01437900 -0.02174200 -0.01074200 0.01437900 -0.02174200 -0.01074200 0.00000000 -Ga 7.34354544 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.05631000 0.08193400 -0.42961100 0.00000000 -Pt 5.36667275 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01441700 0.03055500 0.60073300 0.00000000 -Pt 5.28494489 3.94070096 11.34040271 T 1 0.00252000 0.00139800 -0.00758600 0.00252000 0.00139800 -0.00758600 0.00000000 -Pt 9.47202938 1.63373735 13.41543875 T 1 -0.01418200 0.01792600 0.02122100 -0.01418200 0.01792600 0.02122100 0.00000000 -Pt 5.36667275 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.20242600 -0.21864000 -0.42779100 0.00000000 -Pt 7.34354544 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.07740600 -0.06511700 0.56093800 0.00000000 -Pt 7.38001777 1.96175322 11.47069891 T 1 -0.00622400 -0.00829100 -0.00484000 -0.00622400 -0.00829100 -0.00484000 0.00000000 -Ga 7.44837524 7.97399087 13.48896785 T 1 0.00676500 0.00234700 0.01557300 0.00676500 0.00234700 0.01557300 0.00000000 -Ga 7.34354544 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.05477400 -0.17233600 -0.46208200 0.00000000 -Pt 5.36667275 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.01778200 -0.09500500 0.59983000 0.00000000 -Pt 5.27377650 7.80282180 11.46724996 T 1 -0.00165600 0.01137800 0.00019200 -0.00165600 0.01137800 0.00019200 0.00000000 -Pt 9.57341176 6.14012265 13.45479253 T 1 -0.01475500 0.01287600 -0.01898000 -0.01475500 0.01287600 -0.01898000 0.00000000 -Pt 5.36667275 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.07985800 0.28053600 -0.21749400 0.00000000 -Pt 7.34354544 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.17570000 0.06204100 0.48324300 0.00000000 -Pt 7.33208883 5.93548358 11.60949443 T 1 0.00167800 -0.01207500 -0.01365900 0.00167800 -0.01207500 -0.01365900 0.00000000 -Ga 7.35336600 11.83419768 13.37760055 T 1 0.00310200 -0.00465600 0.01344700 0.00310200 -0.00465600 0.01344700 0.00000000 -Ga 7.34354544 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.14378800 0.02814800 -0.62694300 0.00000000 -Pt 5.36667275 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.03967500 -0.00334300 0.56021400 0.00000000 -Pt 5.42468465 11.89592754 11.50607924 T 1 -0.00104800 -0.00065100 -0.01340900 -0.00104800 -0.00065100 -0.01340900 0.00000000 -Pt 9.32892388 9.92137818 13.40454094 T 1 -0.00671500 -0.00218300 0.00977100 -0.00671500 -0.00218300 0.00977100 0.00000000 -Pt 5.36667275 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.18983200 0.10582900 -0.53961400 0.00000000 -Pt 7.34354544 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02356100 0.01999200 0.60247300 0.00000000 -Pt 7.31743020 9.80385933 11.45804753 T 1 -0.00344700 0.01144600 0.00991500 -0.00344700 0.01144600 0.00991500 0.00000000 -Ga 10.90020892 3.77098837 14.03226941 T 1 -0.02332700 0.02485900 0.00170200 -0.02332700 0.02485900 0.00170200 0.00000000 -Ga 11.29729128 3.90239167 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.03016100 0.01408400 -0.61803100 0.00000000 -Pt 9.32041836 3.90239167 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02297500 -0.03010000 0.59777800 0.00000000 -Pt 9.28292593 3.95020567 11.57147536 T 1 0.00396800 -0.02024200 -0.01202200 0.00396800 -0.02024200 -0.01202200 0.00000000 -Pt 1.07464248 2.26970611 13.50333834 T 1 -0.00695800 0.00565700 0.01537900 -0.00695800 0.00565700 0.01537900 0.00000000 -Pt 9.32041836 1.91937256 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.22177500 0.38945500 -0.95112100 0.00000000 -Pt 11.29729128 1.91937256 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.03314000 -0.04639500 0.54635600 0.00000000 -Pt 11.28615450 1.97958283 11.34869513 T 1 -0.01221400 -0.00963300 0.01187300 -0.01221400 -0.00963300 0.01187300 0.00000000 -Ga 11.43617158 7.89508739 13.48145966 T 1 0.01003900 -0.01554400 -0.01032600 0.01003900 -0.01554400 -0.01032600 0.00000000 -Ga 11.29729128 7.86843014 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.12869900 0.03570800 -0.62055000 0.00000000 -Pt 9.32041836 7.86843014 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.04516600 -0.02705500 0.58317200 0.00000000 -Pt 9.34297690 7.89056522 11.45632020 T 1 0.00269200 -0.01298000 0.01314000 0.00269200 -0.01298000 0.01314000 0.00000000 -Pt 0.85415435 5.48603359 13.54709279 T 1 -0.00516700 -0.01367300 0.00661900 -0.00516700 -0.01367300 0.00661900 0.00000000 -Pt 9.32041836 5.88541079 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.56575300 -0.17849700 -0.49395700 0.00000000 -Pt 11.29729128 5.88541079 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.10061500 0.00157400 0.40962300 0.00000000 -Pt 11.30389908 5.88299053 11.31334452 T 1 -0.01876900 -0.00166600 -0.01755200 -0.01876900 -0.00166600 -0.01755200 0.00000000 -Ga 11.37160868 11.75093611 13.45917489 T 1 -0.01587100 0.01101300 -0.00193700 -0.01587100 0.01101300 -0.00193700 0.00000000 -Ga 11.29729128 11.83446884 9.50870419 F 0 0.00000000 0.00000000 0.00000000 0.19076100 -0.02227200 -0.61374600 0.00000000 -Pt 9.32041836 11.83446884 7.52568531 F 0 0.00000000 0.00000000 0.00000000 -0.02353000 0.01104800 0.47855900 0.00000000 -Pt 9.31688201 11.80403302 11.35058447 T 1 0.01072100 -0.00901000 0.01485400 0.01072100 -0.00901000 0.01485400 0.00000000 -Pt 1.42748060 9.80494269 13.44427158 T 1 -0.00733500 -0.00030000 0.01755900 -0.00733500 -0.00030000 0.01755900 0.00000000 -Pt 9.32041836 9.85144901 9.50870419 F 0 0.00000000 0.00000000 0.00000000 -0.01193800 -0.33441900 -0.93451700 0.00000000 -Pt 11.29729128 9.85144901 7.52568531 F 0 0.00000000 0.00000000 0.00000000 0.02410500 0.00889200 0.62737200 0.00000000 -Pt 11.33632473 9.81981728 11.44446624 T 1 0.01352600 0.00908800 -0.01305500 0.01352600 0.00908800 -0.01305500 0.00000000 -C 6.22282759 6.57270513 14.61669020 T 2 -0.01526300 0.01219000 -0.00860400 -0.01526300 0.01219000 -0.00860400 0.00000000 -O 9.24347398 4.44398566 14.88135827 T 2 -0.01952300 -0.00788600 -0.00297600 -0.01952300 -0.00788600 -0.00297600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz deleted file mode 100644 index e92801569..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_181_116_6_111-0.xyz +++ /dev/null @@ -1,770 +0,0 @@ -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-57.80929444 energy=-57.80929444 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-57.81625382 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00740000 -0.03772600 0.01432700 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00105700 0.00731500 -0.36519800 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.14897000 0.01458500 -0.35623000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.20564600 0.05911900 0.04260100 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21530100 -0.02969000 0.04903600 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.13723300 0.03040100 -0.33157100 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01782500 -0.02387300 0.20075600 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.09660900 -0.08702800 0.18367200 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.26952500 -0.05684800 0.08596200 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.08646000 0.05976300 0.33114400 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.07586000 0.00244000 0.34893000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.32754900 0.00068100 -0.00045600 0.00000000 -Zn 4.41482523 9.04163700 11.85734324 T 1 0.00025500 -0.00563400 -0.00619700 0.00025500 -0.00563400 -0.00619700 0.00000000 -Zn 1.99768061 9.68984084 13.05042261 T 1 -0.00114200 -0.00689900 0.00817600 -0.00114200 -0.00689900 0.00817600 0.00000000 -Zn 1.90627695 14.72160012 13.20047303 T 1 -0.00115100 0.00254000 -0.00994700 -0.00115100 0.00254000 -0.00994700 0.00000000 -Zn 4.27043833 14.38823197 12.00060241 T 1 -0.00520400 -0.00344800 -0.00661300 -0.00520400 -0.00344800 -0.00661300 0.00000000 -Zn 3.18855244 11.79395392 11.99044440 T 1 -0.00086800 -0.01344000 0.00446800 -0.00086800 -0.01344000 0.00446800 0.00000000 -Zn 5.54190825 12.26323083 13.10029220 T 1 0.00220500 0.00499300 0.00945900 0.00220500 0.00499300 0.00945900 0.00000000 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.01799700 0.00901200 -0.00784500 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.00448500 0.01602100 -0.34494200 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.11610600 -0.02632900 -0.33176500 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.22761300 0.02892300 0.02040800 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21071500 -0.02693000 0.02183800 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.12838100 0.02332400 -0.34194700 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.00694600 0.01058800 0.26313800 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.02598100 -0.00201700 0.07283000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.17899300 0.03992000 0.17808000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.13124200 0.00569400 0.32392000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.09822200 0.05746800 0.32992900 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.27915100 0.08291300 0.03070000 0.00000000 -Zn 6.04061671 1.76676854 11.96794371 T 1 0.00347000 0.00169400 0.00134100 0.00347000 0.00169400 0.00134100 0.00000000 -Zn 3.68486121 1.90465808 13.22266552 T 1 -0.00330400 0.00433800 -0.00276500 -0.00330400 0.00433800 -0.00276500 0.00000000 -Zn 3.61860226 6.53660312 13.19001775 T 1 0.00316900 -0.00142100 -0.00675000 0.00316900 -0.00142100 -0.00675000 0.00000000 -Zn 5.99081830 6.68081318 11.99180285 T 1 -0.00454300 -0.00578600 -0.00762200 -0.00454300 -0.00578600 -0.00762200 0.00000000 -Zn 4.65216504 4.23626478 11.98111161 T 1 -0.00131500 -0.00969700 0.00786200 -0.00131500 -0.00969700 0.00786200 0.00000000 -Zn 7.01109933 4.20451243 13.24892605 T 1 -0.00024300 -0.00331800 -0.01068600 -0.00024300 -0.00331800 -0.01068600 0.00000000 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.01870200 -0.04234100 0.04066000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.01368400 -0.01356500 -0.37255900 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.15192900 0.02265200 -0.37219400 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.21892300 0.05659700 0.00140500 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21781700 -0.00473100 0.04378700 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.14310700 0.02065700 -0.34123900 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00684800 0.02164300 0.35780000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.04554000 -0.11833700 -0.05925000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.32570100 0.03081000 0.08288000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.08428100 0.06947100 0.31612400 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.09079400 -0.00172200 0.34771700 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.25333000 -0.09589000 -0.04932500 0.00000000 -Zn -0.30325149 8.93103629 12.01990326 T 1 -0.00663500 -0.00668400 0.00201200 -0.00663500 -0.00668400 0.00201200 0.00000000 -Zn 6.68090828 9.83402990 12.93003233 T 1 0.00472200 -0.00319600 0.00360300 0.00472200 -0.00319600 0.00360300 0.00000000 -Zn -2.80974448 14.69659647 13.23958459 T 1 -0.00321800 -0.00282200 0.00937600 -0.00321800 -0.00282200 0.00937600 0.00000000 -Zn -0.41549032 14.44995786 12.03149227 T 1 -0.01062700 0.00369400 0.01299100 -0.01062700 0.00369400 0.01299100 0.00000000 -Zn -1.50722528 11.97379710 11.97278315 T 1 -0.00959200 -0.00748700 -0.00050800 -0.00959200 -0.00748700 -0.00050800 0.00000000 -Zn 0.88263414 12.25429265 13.02012730 T 1 0.00707700 0.01386800 0.00519200 0.00707700 0.01386800 0.00519200 0.00000000 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.02427600 -0.02538700 -0.00561200 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.01933700 -0.00628500 -0.39797200 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.12537700 -0.02149500 -0.32626900 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.21818200 0.02139300 0.00961000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.23693900 -0.05512500 0.05028000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.15586900 0.01275300 -0.38250900 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01360400 -0.01920400 0.25977700 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.01962800 0.01164100 0.12970300 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.25630400 -0.01588900 -0.05255600 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.10822000 0.04592700 0.23675300 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.07244100 0.00692300 0.21270700 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.30729900 -0.03110200 -0.17751200 0.00000000 -Zn 1.34353171 1.71740131 11.98662453 T 1 -0.01390500 0.00810000 0.00457900 -0.01390500 0.00810000 0.00457900 0.00000000 -Zn 8.34937173 1.86265334 13.27350528 T 1 0.00129500 0.00373000 0.01519800 0.00129500 0.00373000 0.01519800 0.00000000 -Zn -1.05319539 6.48707017 13.15525330 T 1 0.00052700 -0.00079500 -0.00089000 0.00052700 -0.00079500 -0.00089000 0.00000000 -Zn 1.30751960 6.51291902 11.86860386 T 1 -0.00572400 0.00478100 0.01070100 -0.00572400 0.00478100 0.01070100 0.00000000 -Zn -0.09923543 4.08965433 11.90284860 T 1 -0.00719400 -0.01512600 -0.00388200 -0.00719400 -0.01512600 -0.00388200 0.00000000 -Zn 2.29199756 4.16933746 13.13729439 T 1 -0.01022000 0.00203400 -0.01028300 -0.01022000 0.00203400 -0.01028300 0.00000000 -C 3.13438690 7.56784750 14.88642023 T 2 0.01821600 0.01689700 -0.00667500 0.01821600 0.01689700 -0.00667500 0.00000000 -H 3.34439810 7.15703304 15.91276147 T 2 0.00479500 0.00103800 0.01329900 0.00479500 0.00103800 0.01329900 0.00000000 -O 2.52498096 8.66757689 14.89771108 T 2 -0.00377300 -0.00907800 -0.00496200 -0.00377300 -0.00907800 -0.00496200 0.00000000 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.20682574 energy=-57.20682574 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.49217734 9.19528355 11.65507033 T 1 0.00706200 0.09262200 -0.03621300 0.00706200 0.09262200 -0.03621300 -Zn 2.17840223 9.60936688 13.43353653 T 1 0.01417800 -0.05126100 0.00413800 0.01417800 -0.05126100 0.00413800 -Zn 1.65528482 14.62365659 13.14254959 T 1 -0.01213900 0.00090600 -0.00080000 -0.01213900 0.00090600 -0.00080000 -Zn 4.15594401 14.28860234 12.17467006 T 1 -0.00348600 0.01955000 -0.00458800 -0.00348600 0.01955000 -0.00458800 -Zn 3.00494251 11.77265643 11.85746453 T 1 -0.00034000 -0.00720700 0.00067200 -0.00034000 -0.00720700 0.00067200 -Zn 5.35087071 11.84748749 13.11505099 T 1 -0.00253900 0.10901300 -0.01914200 -0.00253900 0.10901300 -0.01914200 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.00954854 1.64502004 12.01997220 T 1 -0.00200200 -0.00837700 -0.00012000 -0.00200200 -0.00837700 -0.00012000 -Zn 3.58648266 1.95974319 13.17601245 T 1 -0.01042300 0.00332800 0.00221200 -0.01042300 0.00332800 0.00221200 -Zn 3.57251400 6.78787575 13.27122756 T 1 -0.02464300 0.01441900 0.01958200 -0.02464300 0.01441900 0.01958200 -Zn 5.97143415 6.41480368 11.87067187 T 1 -0.01169800 -0.02791200 0.00127600 -0.01169800 -0.02791200 0.00127600 -Zn 4.65683545 4.12104429 11.98489084 T 1 -0.00361700 -0.02398000 -0.01445900 -0.00361700 -0.02398000 -0.01445900 -Zn 7.06533212 3.95749864 13.21853423 T 1 -0.00636000 -0.01016700 0.00098400 -0.00636000 -0.01016700 0.00098400 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.08234161 9.03029249 12.10632798 T 1 -0.01374000 -0.01165600 0.01332400 -0.01374000 -0.01165600 0.01332400 -Zn 6.92132786 8.64048347 13.19170249 T 1 -0.02356900 -0.04043600 -0.01708300 -0.02356900 -0.04043600 -0.01708300 -Zn -2.82414105 14.22150446 13.19120957 T 1 0.00812200 0.06700600 0.00165700 0.00812200 0.06700600 0.00165700 -Zn -0.46716762 13.83776432 11.96300553 T 1 -0.00426900 -0.00725400 -0.00094600 -0.00426900 -0.00725400 -0.00094600 -Zn -1.71533313 11.31137340 11.97767809 T 1 -0.00053000 -0.03715000 0.03604300 -0.00053000 -0.03715000 0.03604300 -Zn 0.73007136 11.78627368 13.15521597 T 1 0.01118700 -0.01848800 -0.00655200 0.01118700 -0.01848800 -0.00655200 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.36036379 1.37844142 11.93801221 T 1 -0.00257100 0.00394600 -0.00978300 -0.00257100 0.00394600 -0.00978300 -Zn 8.40133996 1.57565646 13.16318936 T 1 -0.00167500 0.01820700 0.00476400 -0.00167500 0.01820700 0.00476400 -Zn -1.10502725 6.36525625 13.17970730 T 1 -0.00331800 -0.02898700 0.00589800 -0.00331800 -0.02898700 0.00589800 -Zn 1.26792491 6.57573680 11.92142189 T 1 0.00226200 0.00287700 -0.00075700 0.00226200 0.00287700 -0.00075700 -Zn -0.02227732 4.00656978 11.97239923 T 1 0.00168100 -0.00143200 0.00316100 0.00168100 -0.00143200 0.00316100 -Zn 2.35865685 4.38065946 13.16808676 T 1 0.00656200 0.01974900 0.00152600 0.00656200 0.01974900 0.00152600 -C 3.85341684 8.62867939 14.20513450 T 2 0.01420400 0.00212800 0.04107600 0.01420400 0.00212800 0.04107600 -H 3.88262619 8.57013385 15.31068551 T 2 0.01875200 -0.01367100 0.04587100 0.01875200 -0.01367100 0.04587100 -O 4.98871162 9.34308045 13.70804558 T 2 -0.02256000 -0.05935800 0.01835800 -0.02256000 -0.05935800 0.01835800 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.04233681 energy=-57.04233681 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.44961225 9.04790536 11.71424567 T 1 0.09368600 0.06403500 -0.38480000 0.09368600 0.06403500 -0.38480000 -Zn 2.14387122 9.69959111 13.42415471 T 1 0.10284300 -0.08775000 -0.01436200 0.10284300 -0.08775000 -0.01436200 -Zn 1.69017376 14.62950058 13.15788274 T 1 -0.00907300 -0.00039900 -0.00427000 -0.00907300 -0.00039900 -0.00427000 -Zn 4.16673455 14.26033243 12.16904789 T 1 0.00613800 0.04385500 -0.01101300 0.00613800 0.04385500 -0.01101300 -Zn 3.01411147 11.78516568 11.84266230 T 1 -0.00316800 0.00903200 -0.00352700 -0.00316800 0.00903200 -0.00352700 -Zn 5.35233977 11.66564280 13.15623749 T 1 -0.06002300 0.07744300 -0.05363400 -0.06002300 0.07744300 -0.05363400 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01185819 1.65795232 12.01968261 T 1 0.00087100 -0.00316900 -0.00512200 0.00087100 -0.00316900 -0.00512200 -Zn 3.59963922 1.95405773 13.17130465 T 1 -0.00783800 -0.00011500 -0.00071500 -0.00783800 -0.00011500 -0.00071500 -Zn 3.59980338 6.73167396 13.23702791 T 1 0.03384500 0.22385800 0.02984000 0.03384500 0.22385800 0.02984000 -Zn 5.98593518 6.45253479 11.87224525 T 1 0.00555800 -0.02710700 -0.01469200 0.00555800 -0.02710700 -0.01469200 -Zn 4.66116846 4.15348672 12.00278227 T 1 -0.00069700 -0.02066800 -0.00351400 -0.00069700 -0.02066800 -0.00351400 -Zn 7.07498067 3.95930941 13.21438155 T 1 -0.00371500 -0.00605200 0.00687600 -0.00371500 -0.00605200 0.00687600 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.09286777 9.03861454 12.07423380 T 1 0.02705700 0.01223700 0.02829400 0.02705700 0.01223700 0.02829400 -Zn 6.94801745 8.69914178 13.21450109 T 1 -0.03894500 -0.05661100 -0.05067900 -0.03894500 -0.05661100 -0.05067900 -Zn -2.84167648 14.08335140 13.19087533 T 1 0.00161600 0.02958700 0.00962300 0.00161600 0.02958700 0.00962300 -Zn -0.45549410 13.91340202 11.96630546 T 1 -0.00356200 -0.00096500 -0.00758800 -0.00356200 -0.00096500 -0.00758800 -Zn -1.69840279 11.39277926 11.93803423 T 1 -0.04832500 -0.05657600 0.07286800 -0.04832500 -0.05657600 0.07286800 -Zn 0.72863758 11.86457126 13.14908085 T 1 0.01070800 -0.01261600 0.00155800 0.01070800 -0.01261600 0.00155800 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35510870 1.35496356 11.95781130 T 1 -0.00151200 0.00905900 -0.00893700 -0.00151200 0.00905900 -0.00893700 -Zn 8.40213169 1.53265265 13.15997950 T 1 -0.00521300 0.00264600 0.00675100 -0.00521300 0.00264600 0.00675100 -Zn -1.10343224 6.39487576 13.16448123 T 1 0.00712800 -0.03184700 0.02204400 0.00712800 -0.03184700 0.02204400 -Zn 1.26773150 6.55922047 11.91373827 T 1 0.01948800 0.00408300 0.02697100 0.01948800 0.00408300 0.02697100 -Zn -0.02095608 3.99252707 11.97580191 T 1 0.00441500 -0.00296100 -0.00101700 0.00441500 -0.00296100 -0.00101700 -Zn 2.34703777 4.34069503 13.16856130 T 1 0.02389500 0.06165500 0.01507800 0.02389500 0.06165500 0.01507800 -C 3.81371395 8.65960541 14.09543636 T 2 0.53491400 0.36078000 0.11567700 0.53491400 0.36078000 0.11567700 -H 3.85784354 8.55688291 15.19354062 T 2 -0.08781100 -0.04017000 0.15821800 -0.08781100 -0.04017000 0.15821800 -O 5.03366220 9.45779001 13.69482965 T 2 -0.53821300 -0.50724200 0.12351300 -0.53821300 -0.50724200 0.12351300 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.74013081 energy=-56.74013081 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.43433546 9.03902119 11.76811275 T 1 0.07147600 0.02787200 -0.44006500 0.07147600 0.02787200 -0.44006500 -Zn 2.12840094 9.71386915 13.42601162 T 1 0.10491400 -0.03765700 -0.01375200 0.10491400 -0.03765700 -0.01375200 -Zn 1.69190528 14.63018082 13.15910581 T 1 -0.00527200 0.00119400 -0.00102400 -0.00527200 0.00119400 -0.00102400 -Zn 4.16826884 14.25456548 12.17189752 T 1 -0.00310300 0.03869800 -0.01592700 -0.00310300 0.03869800 -0.01592700 -Zn 3.01393677 11.78354030 11.84181880 T 1 0.00693300 0.01613700 -0.00799000 0.00693300 0.01613700 -0.00799000 -Zn 5.36254357 11.65160123 13.16309577 T 1 -0.08047600 0.00796500 -0.03235500 -0.08047600 0.00796500 -0.03235500 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01139129 1.65967298 12.02152176 T 1 0.00137900 -0.00344400 -0.00324200 0.00137900 -0.00344400 -0.00324200 -Zn 3.60050157 1.95371169 13.17166938 T 1 -0.00475900 -0.00121000 0.00148500 -0.00475900 -0.00121000 0.00148500 -Zn 3.59489760 6.69449296 13.23503055 T 1 0.06870700 0.20968600 0.00702000 0.06870700 0.20968600 0.00702000 -Zn 5.98480371 6.45551973 11.87390054 T 1 0.01608100 -0.02129600 -0.01805800 0.01608100 -0.02129600 -0.01805800 -Zn 4.66033087 4.15659032 12.00440273 T 1 0.00492000 -0.02017500 -0.00451800 0.00492000 -0.02017500 -0.00451800 -Zn 7.07639426 3.96055363 13.21336289 T 1 -0.00136900 -0.00126600 0.00763500 -0.00136900 -0.00126600 0.00763500 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.09704662 9.03705231 12.06922091 T 1 0.02361900 0.01101900 0.03323900 0.02361900 0.01101900 0.03323900 -Zn 6.95841405 8.70894010 13.22255994 T 1 -0.07808200 -0.05169700 -0.03572800 -0.07808200 -0.05169700 -0.03572800 -Zn -2.84335449 14.07756276 13.18864279 T 1 0.00717400 0.01354700 0.01379700 0.00717400 0.01354700 0.01379700 -Zn -0.45391738 13.91415603 11.96696848 T 1 -0.00249900 0.00187600 -0.00590500 -0.00249900 0.00187600 -0.00590500 -Zn -1.69226650 11.40310184 11.92773030 T 1 -0.05056200 -0.04351500 0.06113700 -0.05056200 -0.04351500 0.06113700 -Zn 0.72810296 11.86630724 13.14948526 T 1 0.00736700 -0.00024900 0.00222400 0.00736700 -0.00024900 0.00222400 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35539495 1.35495493 11.95983358 T 1 -0.00256600 0.00333000 -0.00867000 -0.00256600 0.00333000 -0.00867000 -Zn 8.40193099 1.53157529 13.15928175 T 1 -0.00480700 -0.00085100 0.00744700 -0.00480700 -0.00085100 0.00744700 -Zn -1.10401192 6.39947106 13.16300094 T 1 0.00612400 -0.01978100 0.01715900 0.00612400 -0.01978100 0.01715900 -Zn 1.26781195 6.55798137 11.91045963 T 1 0.01127600 0.00582400 0.02553700 0.01127600 0.00582400 0.02553700 -Zn -0.02083458 3.99355860 11.97669035 T 1 0.00183200 -0.00233200 -0.00353800 0.00183200 -0.00233200 -0.00353800 -Zn 2.34294503 4.33198340 13.16618560 T 1 0.01865500 0.04969100 0.02292000 0.01865500 0.04969100 0.02292000 -C 3.72801743 8.60479361 14.07990641 T 2 1.04183300 0.70730200 -0.02672900 1.04183300 0.70730200 -0.02672900 -H 3.87001035 8.56908968 15.17031943 T 2 -0.11945900 -0.07312700 0.18366700 -0.11945900 -0.07312700 0.18366700 -O 5.11734769 9.53527960 13.67443249 T 2 -0.99300700 -0.81892800 0.22607300 -0.99300700 -0.81892800 0.22607300 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.48401091 energy=-56.48401091 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.42875217 9.03559370 11.80816547 T 1 0.03485100 0.01338100 -0.27750700 0.03485100 0.01338100 -0.27750700 -Zn 2.11858925 9.71709664 13.42753271 T 1 0.04031500 0.00847200 -0.02158200 0.04031500 0.00847200 -0.02158200 -Zn 1.69233573 14.62980131 13.15883332 T 1 0.00010100 -0.00022200 0.00045000 0.00010100 -0.00022200 0.00045000 -Zn 4.16823787 14.24995497 12.17296588 T 1 -0.00079000 0.02308400 -0.00766800 -0.00079000 0.02308400 -0.00766800 -Zn 3.01333389 11.78205279 11.84236968 T 1 0.00465400 0.00831700 -0.00646300 0.00465400 0.00831700 -0.00646300 -Zn 5.36916532 11.65142038 13.16616415 T 1 -0.04527100 -0.01887100 -0.01359000 -0.04527100 -0.01887100 -0.01359000 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01152199 1.65979894 12.02169569 T 1 -0.00069200 -0.00171000 -0.00158900 -0.00069200 -0.00171000 -0.00158900 -Zn 3.60079418 1.95294130 13.17168929 T 1 -0.00184400 0.00063500 0.00164600 -0.00184400 0.00063500 0.00164600 -Zn 3.58999503 6.67577298 13.23345496 T 1 0.04847700 0.09532100 -0.01221300 0.04847700 0.09532100 -0.01221300 -Zn 5.98376732 6.45769069 11.87509870 T 1 0.01319700 -0.01160900 -0.00731200 0.01319700 -0.01160900 -0.00731200 -Zn 4.66011106 4.15896471 12.00487790 T 1 0.00348500 -0.01563200 -0.00059700 0.00348500 -0.01563200 -0.00059700 -Zn 7.07618691 3.96009684 13.21276585 T 1 0.00360300 -0.00331300 0.00253900 0.00360300 -0.00331300 0.00253900 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.09974036 9.03600462 12.06705438 T 1 0.01806500 0.00538100 0.01519700 0.01806500 0.00538100 0.01519700 -Zn 6.96661534 8.71412439 13.22543492 T 1 -0.04662700 -0.02639200 -0.01342600 -0.04662700 -0.02639200 -0.01342600 -Zn -2.84360351 14.07607696 13.18744795 T 1 0.00468200 0.00580700 0.00668500 0.00468200 0.00580700 0.00668500 -Zn -0.45351336 13.91445797 11.96763279 T 1 0.00030000 0.00023700 -0.00592900 0.00030000 0.00023700 -0.00592900 -Zn -1.68779255 11.40790560 11.92162191 T 1 -0.02766600 -0.02272700 0.03470500 -0.02766600 -0.02272700 0.03470500 -Zn 0.72767123 11.86534595 13.14901357 T 1 0.00142200 0.00382200 0.00399800 0.00142200 0.00382200 0.00399800 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35532677 1.35440330 11.96066502 T 1 -0.00112100 0.00745100 -0.00623500 -0.00112100 0.00745100 -0.00623500 -Zn 8.40249464 1.53056836 13.15878774 T 1 -0.00489800 -0.00203300 0.00590100 -0.00489800 -0.00203300 0.00590100 -Zn -1.10423942 6.40190959 13.16137395 T 1 0.00244900 -0.01156400 0.00878200 0.00244900 -0.01156400 0.00878200 -Zn 1.26700821 6.55776585 11.90847022 T 1 0.00663500 0.00305700 0.01240500 0.00663500 0.00305700 0.01240500 -Zn -0.02119086 3.99366507 11.97660170 T 1 0.00199400 -0.00018900 -0.00017400 0.00199400 -0.00018900 -0.00017400 -Zn 2.34141751 4.32684669 13.16461130 T 1 0.00948000 0.02875400 0.01608300 0.00948000 0.02875400 0.01608300 -C 3.63535577 8.54290248 14.08003398 T 2 0.55370300 0.37179500 -0.00184200 0.55370300 0.37179500 -0.00184200 -H 3.88130702 8.57389610 15.15178564 T 2 -0.06320000 -0.03971800 0.14574400 -0.06320000 -0.03971800 0.14574400 -O 5.20291761 9.60807999 13.65215203 T 2 -0.53113800 -0.43996000 0.11914100 -0.53113800 -0.43996000 0.11914100 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.40322285 energy=-56.40322285 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.42301627 9.03297131 11.84929040 T 1 -0.00584400 -0.00517800 0.00078100 -0.00584400 -0.00517800 0.00078100 -Zn 2.11145985 9.71526101 13.43053324 T 1 0.00367600 -0.00289700 -0.00272600 0.00367600 -0.00289700 -0.00272600 -Zn 1.69276486 14.62923896 13.15866016 T 1 0.00316100 -0.00124500 -0.00074600 0.00316100 -0.00124500 -0.00074600 -Zn 4.16826221 14.24666765 12.17399680 T 1 0.00204600 -0.00031500 0.00016700 0.00204600 -0.00031500 0.00016700 -Zn 3.01286839 11.78091158 11.84375200 T 1 0.00095600 0.00110500 0.00134200 0.00095600 0.00110500 0.00134200 -Zn 5.37555872 11.65411685 13.16746029 T 1 0.00034200 0.00877200 -0.00108100 0.00034200 0.00877200 -0.00108100 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01136387 1.66001706 12.02190333 T 1 -0.00054800 -0.00009900 0.00036400 -0.00054800 -0.00009900 0.00036400 -Zn 3.60069922 1.95254476 13.17170590 T 1 -0.00285600 -0.00465700 0.00116400 -0.00285600 -0.00465700 0.00116400 -Zn 3.58341262 6.66250474 13.23648213 T 1 0.00278000 -0.01072900 -0.00415000 0.00278000 -0.01072900 -0.00415000 -Zn 5.98258915 6.45913843 11.87699393 T 1 0.00148400 -0.00395100 0.00317900 0.00148400 -0.00395100 0.00317900 -Zn 4.65973738 4.16035484 12.00535536 T 1 -0.00027700 -0.00433300 0.00398200 -0.00027700 -0.00433300 0.00398200 -Zn 7.07615778 3.96017457 13.21201139 T 1 0.00307000 -0.00347800 -0.00064000 0.00307000 -0.00347800 -0.00064000 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.10070663 9.03490678 12.06392101 T 1 -0.00049600 -0.00064300 -0.00134300 -0.00049600 -0.00064300 -0.00134300 -Zn 6.97353701 8.71841432 13.22760044 T 1 0.00881500 0.00070800 -0.00051400 0.00881500 0.00070800 -0.00051400 -Zn -2.84323663 14.07565359 13.18614916 T 1 0.00268500 0.00136900 -0.00456800 0.00268500 0.00136900 -0.00456800 -Zn -0.45313749 13.91467936 11.96819626 T 1 0.00131400 0.00264000 -0.00158400 0.00131400 0.00264000 -0.00158400 -Zn -1.68282214 11.41213342 11.91628747 T 1 -0.00114900 0.00228900 0.00005300 -0.00114900 0.00228900 0.00005300 -Zn 0.72744252 11.86513237 13.14837330 T 1 0.00087400 0.00080500 -0.00214900 0.00087400 0.00080500 -0.00214900 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35512956 1.35385485 11.96141540 T 1 -0.00240500 0.00405900 -0.00136800 -0.00240500 0.00405900 -0.00136800 -Zn 8.40301862 1.52980030 13.15858019 T 1 -0.00227100 -0.00790000 0.00482600 -0.00227100 -0.00790000 0.00482600 -Zn -1.10449339 6.40386012 13.15980132 T 1 0.00184300 0.00295200 -0.00084900 0.00184300 0.00295200 -0.00084900 -Zn 1.26529604 6.55737227 11.90606311 T 1 0.00247300 -0.00198000 -0.00077000 0.00247300 -0.00198000 -0.00077000 -Zn -0.02141316 3.99390548 11.97683419 T 1 -0.00081600 -0.00051100 0.00101300 -0.00081600 -0.00051100 0.00101300 -Zn 2.33983799 4.32211519 13.16233181 T 1 -0.00073200 -0.00215700 -0.00025400 -0.00073200 -0.00215700 -0.00025400 -C 3.54921959 8.48383951 14.08294891 T 2 0.00056900 -0.00281500 0.00158400 0.00056900 -0.00281500 0.00158400 -H 3.89069739 8.58006429 15.12758317 T 2 0.00223500 -0.00057000 -0.00554000 0.00223500 -0.00057000 -0.00554000 -O 5.28597136 9.67408170 13.63440086 T 2 0.00118100 -0.00051300 -0.00190300 0.00118100 -0.00051300 -0.00190300 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.67217925 energy=-56.67217925 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.39496942 9.02368012 12.04109574 T 1 -0.04900500 -0.02052800 0.36959000 -0.04900500 -0.02052800 0.36959000 -Zn 2.05978623 9.69806136 13.44491162 T 1 -0.09266200 -0.02916100 0.02162700 -0.09266200 -0.02916100 0.02162700 -Zn 1.69641792 14.62636528 13.15841899 T 1 0.00958700 -0.00613100 -0.00127600 0.00958700 -0.00613100 -0.00127600 -Zn 4.16958918 14.23478350 12.17721893 T 1 0.00457800 -0.02378600 0.00788500 0.00457800 -0.02378600 0.00788500 -Zn 3.01151338 11.77233268 11.85023623 T 1 -0.00370500 -0.01642000 0.01349300 -0.00370500 -0.01642000 0.01349300 -Zn 5.39615304 11.71927829 13.16156721 T 1 0.03622600 0.12897600 -0.01015200 0.03622600 0.12897600 -0.01015200 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01176201 1.66114958 12.02117326 T 1 -0.00032600 0.00179000 -0.00043800 -0.00032600 0.00179000 -0.00043800 -Zn 3.60469229 1.94430777 13.17048715 T 1 0.00353500 -0.01997800 -0.00108300 0.00353500 -0.01997800 -0.00108300 -Zn 3.55964839 6.59688403 13.24544663 T 1 -0.04091300 -0.12893600 0.01354500 -0.04091300 -0.12893600 0.01354500 -Zn 5.98086995 6.47014890 11.88002813 T 1 -0.00124500 0.01599200 0.00869600 -0.00124500 0.01599200 0.00869600 -Zn 4.65624099 4.17073760 12.01190389 T 1 -0.00667500 0.01642400 0.01495200 -0.00667500 0.01642400 0.01495200 -Zn 7.07294702 3.96090140 13.21249784 T 1 -0.00308900 -0.00243400 -0.00060200 -0.00308900 -0.00243400 -0.00060200 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.10256213 9.03072741 12.02899801 T 1 -0.00253300 -0.00718500 -0.06191500 -0.00253300 -0.00718500 -0.06191500 -Zn 7.02466420 8.72167386 13.23552200 T 1 0.09554000 0.01840300 0.01366900 0.09554000 0.01840300 0.01366900 -Zn -2.83652184 14.10316302 13.18643332 T 1 0.01732600 0.05020600 -0.00276700 0.01732600 0.05020600 -0.00276700 -Zn -0.45293827 13.92321452 11.97276237 T 1 0.00273200 0.01966900 0.00602700 0.00273200 0.01966900 0.00602700 -Zn -1.66903515 11.42893475 11.89008573 T 1 0.02524900 0.03612700 -0.05184000 0.02524900 0.03612700 -0.05184000 -Zn 0.72418803 11.86957412 13.14671976 T 1 -0.00301000 0.00547300 -0.00494000 -0.00301000 0.00547300 -0.00494000 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35467439 1.35396891 11.96158119 T 1 -0.00366500 0.00430600 -0.00080000 -0.00366500 0.00430600 -0.00080000 -Zn 8.40334911 1.52729978 13.16018742 T 1 -0.00120000 -0.01266000 0.00644700 -0.00120000 -0.01266000 0.00644700 -Zn -1.10213576 6.40335314 13.15726579 T 1 0.00629500 0.00426300 -0.00558500 0.00629500 0.00426300 -0.00558500 -Zn 1.25948218 6.54571224 11.88987504 T 1 -0.01038700 -0.02138900 -0.03022300 -0.01038700 -0.02138900 -0.03022300 -Zn -0.02784277 3.99262594 11.97520218 T 1 -0.01218200 -0.00412600 -0.00121300 -0.01218200 -0.00412600 -0.00121300 -Zn 2.32370849 4.28537843 13.15379656 T 1 -0.03166800 -0.07103000 -0.01663600 -0.03166800 -0.07103000 -0.01663600 -C 3.39278005 8.37914413 14.04374047 T 2 -0.29369500 -0.21082700 -0.07053800 -0.29369500 -0.21082700 -0.07053800 -H 3.91278050 8.59311042 15.00001112 T 2 0.04119000 0.01902500 -0.24488800 0.04119000 0.01902500 -0.24488800 -O 5.49241418 9.82528725 13.61737874 T 2 0.39355300 0.28955400 -0.03831900 0.39355300 0.28955400 -0.03831900 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-56.9488533 energy=-56.9488533 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.41340456 9.05471160 12.25900826 T 1 0.01429200 0.01945900 0.19664200 0.01429200 0.01945900 0.19664200 -Zn 1.96654641 9.65257282 13.46069238 T 1 -0.07436600 -0.03809300 0.01147900 -0.07436600 -0.03809300 0.01147900 -Zn 1.71147030 14.61239390 13.15559996 T 1 0.01397100 -0.01383600 -0.00076400 0.01397100 -0.01383600 -0.00076400 -Zn 4.17462570 14.21033519 12.18099959 T 1 0.00758800 -0.01986200 0.00183000 0.00758800 -0.01986200 0.00183000 -Zn 3.00684542 11.74661175 11.85642123 T 1 0.00073900 -0.01562100 0.00900700 0.00073900 -0.01562100 0.00900700 -Zn 5.41003423 11.84011967 13.14639672 T 1 0.01729200 0.11362300 -0.01052100 0.01729200 0.11362300 -0.01052100 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01621620 1.66040117 12.01112793 T 1 0.00392100 -0.00264900 -0.00867100 0.00392100 -0.00264900 -0.00867100 -Zn 3.62740932 1.91596991 13.16881058 T 1 0.01562000 -0.02983000 -0.00031300 0.01562000 -0.02983000 -0.00031300 -Zn 3.51065723 6.51416611 13.26074235 T 1 -0.04386100 -0.07937400 0.01496200 -0.04386100 -0.07937400 0.01496200 -Zn 5.97765642 6.50524015 11.88392793 T 1 -0.00402700 0.02370900 0.00785200 -0.00402700 0.02370900 0.00785200 -Zn 4.65270252 4.19708243 12.03056184 T 1 -0.00295800 0.01780900 0.01849500 -0.00295800 0.01780900 0.01849500 -Zn 7.06187306 3.96808844 13.21945914 T 1 -0.00925600 0.00169900 0.00616500 -0.00925600 0.00169900 0.00616500 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.10596481 9.02215584 11.94405659 T 1 -0.00218500 -0.01137600 -0.07217700 -0.00218500 -0.01137600 -0.07217700 -Zn 7.10250347 8.74494854 13.25327549 T 1 0.06633000 0.02310000 0.01063100 0.06633000 0.02310000 0.01063100 -Zn -2.81933558 14.20112977 13.20028302 T 1 0.01500000 0.08160700 0.01155800 0.01500000 0.08160700 0.01155800 -Zn -0.45546610 13.94175085 11.98488924 T 1 -0.00161700 0.02158300 0.00629100 -0.00161700 0.02158300 0.00629100 -Zn -1.66148744 11.45487412 11.85286251 T 1 0.01154300 0.02487700 -0.03221300 0.01154300 0.02487700 -0.03221300 -Zn 0.71899887 11.87753922 13.14657347 T 1 -0.00267900 0.00401100 -0.00229200 -0.00267900 0.00401100 -0.00229200 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35862825 1.37315038 11.96130631 T 1 -0.00263900 0.02353500 -0.00053800 -0.00263900 0.02353500 -0.00053800 -Zn 8.39686015 1.53743172 13.16668451 T 1 -0.00956300 -0.00090700 0.01433400 -0.00956300 -0.00090700 0.01433400 -Zn -1.09920642 6.40163941 13.15621992 T 1 0.00476100 -0.00212100 -0.00090800 0.00476100 -0.00212100 -0.00090800 -Zn 1.25266796 6.50368299 11.85896265 T 1 -0.00347200 -0.03229200 -0.02496800 -0.00347200 -0.03229200 -0.02496800 -Zn -0.04919472 3.97847595 11.96701022 T 1 -0.02042700 -0.00638900 -0.00844700 -0.02042700 -0.00638900 -0.00844700 -Zn 2.29721536 4.19917936 13.14901292 T 1 -0.02634800 -0.07772700 -0.00529300 -0.02634800 -0.07772700 -0.00529300 -C 3.32899174 8.32924354 13.98000901 T 2 -0.04761200 -0.04336100 -0.05312400 -0.04761200 -0.04336100 -0.05312400 -H 3.91841687 8.59310001 14.88148952 T 2 0.00442700 -0.00562500 -0.10707300 0.00442700 -0.00562500 -0.10707300 -O 5.67739125 9.97887762 13.61888173 T 2 0.18240700 0.13896400 0.01689800 0.18240700 0.13896400 0.01689800 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-57.13330697 energy=-57.13330697 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.55720689 9.19627736 12.37327498 T 1 0.07066900 0.06122400 0.04031900 0.07066900 0.06122400 0.04031900 -Zn 1.96516807 9.59924015 13.46541017 T 1 0.00025500 -0.02443600 -0.01375700 0.00025500 -0.02443600 -0.01375700 -Zn 1.67267686 14.60840574 13.13621518 T 1 -0.00959900 -0.00358800 -0.00422900 -0.00959900 -0.00358800 -0.00422900 -Zn 4.15155097 14.27351677 12.17889715 T 1 -0.00492800 0.03212400 -0.00962200 -0.00492800 0.03212400 -0.00962200 -Zn 3.00314394 11.73807265 11.85737396 T 1 0.00080800 0.00205700 0.00206000 0.00080800 0.00205700 0.00206000 -Zn 5.33251109 12.07791303 13.15561746 T 1 -0.03564300 0.11183400 0.00431700 -0.03564300 0.11183400 0.00431700 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.01490516 1.66925458 11.99651531 T 1 -0.00140100 0.00148100 -0.01063200 -0.00140100 0.00148100 -0.01063200 -Zn 3.65033288 1.92015668 13.17221380 T 1 0.00894200 -0.00669800 0.00185100 0.00894200 -0.00669800 0.00185100 -Zn 3.48549835 6.51453675 13.28170117 T 1 -0.01623100 0.00269800 0.00284300 -0.01623100 0.00269800 0.00284300 -Zn 5.98145707 6.56147937 11.88970242 T 1 0.00184700 0.01410400 0.00496900 0.00184700 0.01410400 0.00496900 -Zn 4.65258300 4.24604910 12.03811288 T 1 -0.00394500 0.01390100 0.00638900 -0.00394500 0.01390100 0.00638900 -Zn 7.03921544 3.98504195 13.23432325 T 1 -0.01324900 0.00214800 0.00838600 -0.01324900 0.00214800 0.00838600 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.07191749 8.98516643 11.88697981 T 1 0.01536500 -0.02678300 -0.02969200 0.01536500 -0.02678300 -0.02969200 -Zn 7.20565693 8.69404280 13.33492101 T 1 0.05249800 -0.03445900 0.03542100 0.05249800 -0.03445900 0.03542100 -Zn -2.81263252 14.39448047 13.19403136 T 1 0.00129200 0.09203500 0.00825200 0.00129200 0.09203500 0.00825200 -Zn -0.50159785 13.85711234 12.00675545 T 1 -0.02394400 -0.03220000 0.01852500 -0.02394400 -0.03220000 0.01852500 -Zn -1.70931334 11.30527613 11.92436799 T 1 -0.02011100 -0.06831500 0.03674500 -0.02011100 -0.06831500 0.03674500 -Zn 0.71856784 11.83701147 13.14915200 T 1 0.00362800 -0.01354400 -0.00453600 0.00362800 -0.01354400 -0.00453600 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.37194779 1.46142852 11.95430162 T 1 0.00172900 0.04001900 -0.00474600 0.00172900 0.04001900 -0.00474600 -Zn 8.38457200 1.61707822 13.18311799 T 1 -0.01051000 0.03080000 0.01756700 -0.01051000 0.03080000 0.01756700 -Zn -1.08772602 6.36186071 13.19250379 T 1 0.00472100 -0.02519400 0.01247500 0.00472100 -0.02519400 0.01247500 -Zn 1.26098232 6.47518193 11.84677976 T 1 0.00294000 -0.02375900 -0.00847300 0.00294000 -0.02375900 -0.00847300 -Zn -0.07516636 4.00161936 11.95458590 T 1 -0.01419800 -0.00783400 -0.00430900 -0.01419800 -0.00783400 -0.00430900 -Zn 2.28453411 4.16579298 13.15168856 T 1 -0.00905500 -0.02330500 0.00901800 -0.00905500 -0.02330500 0.00901800 -C 3.44250096 8.37218389 13.93309520 T 2 0.06635400 0.02320600 -0.02866500 0.06635400 0.02320600 -0.02866500 -H 3.98737291 8.61435141 14.86728309 T 2 0.03582500 0.01631000 -0.02692900 0.03582500 0.01631000 -0.02692900 -O 6.05116630 10.27106750 13.43839962 T 2 0.18878800 0.15180000 -0.09075500 0.18878800 0.15180000 -0.09075500 -75 -Lattice="9.37498664855957 0.0 5.740523866230461e-16 -3.124995470046997 15.124268531799316 9.456562755557891e-16 0.0 0.0 29.769580841064453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-57.57555741 energy=-57.57555741 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-57.5885859 pbc="T T T" -Zn 4.48310691 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.00041900 -0.02391300 0.02299100 0.00000000 -Zn 2.13936025 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.00630800 0.01646400 -0.34393400 0.00000000 -Zn 2.13936025 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.13633500 0.03041500 -0.32297100 0.00000000 -Zn 4.48310691 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.17232600 0.06218300 0.06710600 0.00000000 -Zn 2.92060912 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.20967000 -0.03669500 0.08739500 0.00000000 -Zn 5.26435572 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.16091600 0.01064000 -0.34091800 0.00000000 -Zn 4.48310691 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.05740000 0.00029400 0.26631300 0.00000000 -Zn 2.13936025 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.03462300 -0.07307400 0.03741400 0.00000000 -Zn 2.13936025 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.30795000 0.04924900 0.03795800 0.00000000 -Zn 4.48310691 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.09051100 0.07275300 0.36001600 0.00000000 -Zn 2.92060912 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.06414400 0.00208000 0.28063600 0.00000000 -Zn 5.26435572 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.34919500 -0.06487000 -0.02993800 0.00000000 -Zn 4.51081694 8.94027494 11.79407702 T 1 0.00581800 -0.01743100 0.01585300 0.00581800 -0.01743100 0.01585300 0.00000000 -Zn 2.27463553 9.82063120 13.35417821 T 1 -0.01913000 0.01681800 0.01001800 -0.01913000 0.01681800 0.01001800 0.00000000 -Zn 1.77058337 14.72095702 13.15878563 T 1 -0.01794900 0.00307800 0.00687700 -0.01794900 0.00307800 0.00687700 0.00000000 -Zn 4.20163741 14.52531282 12.12651177 T 1 -0.00709400 0.00130000 0.00528300 -0.00709400 0.00130000 0.00528300 0.00000000 -Zn 3.15800496 11.96607227 11.86794294 T 1 0.00609800 -0.00167600 -0.00748500 0.00609800 -0.00167600 -0.00748500 0.00000000 -Zn 5.43760438 12.41891459 13.07985044 T 1 -0.03289500 -0.00102900 -0.00931600 -0.03289500 -0.00102900 -0.00931600 0.00000000 -Zn 6.04560459 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.01263500 0.06568100 0.02101700 0.00000000 -Zn 3.70185798 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.01252100 0.01192800 -0.40388800 0.00000000 -Zn 3.70185798 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.14694100 -0.00393500 -0.34559100 0.00000000 -Zn 6.04560459 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.23782600 0.01673900 0.01999400 0.00000000 -Zn 4.48310685 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.21509500 -0.08248900 0.02795900 0.00000000 -Zn 6.82685345 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.14186400 -0.03333100 -0.34699100 0.00000000 -Zn 6.04560459 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.02353200 0.00596500 0.29845400 0.00000000 -Zn 3.70185798 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.04092600 -0.10510800 0.12592800 0.00000000 -Zn 3.70185798 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.26889000 -0.04996700 0.16854600 0.00000000 -Zn 6.04560459 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.08481100 0.02806700 0.23203000 0.00000000 -Zn 4.48310685 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.09608700 -0.00406500 0.29254400 0.00000000 -Zn 6.82685345 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.28763200 -0.02506700 -0.00683000 0.00000000 -Zn 5.98989000 1.79501547 11.98876785 T 1 0.00131300 -0.00840500 -0.00073400 0.00131300 -0.00840500 -0.00073400 0.00000000 -Zn 3.62662644 1.94547090 13.22347174 T 1 0.00188200 0.02908000 -0.00023800 0.00188200 0.02908000 -0.00023800 0.00000000 -Zn 3.38930016 6.63661430 13.42760049 T 1 -0.02667100 0.00541400 0.02200900 -0.02667100 0.00541400 0.02200900 0.00000000 -Zn 5.97004137 6.50432955 11.89603516 T 1 0.00726500 0.00378500 0.00282200 0.00726500 0.00378500 0.00282200 0.00000000 -Zn 4.62014391 4.22693357 12.00298395 T 1 -0.01675900 -0.01282000 0.00544800 -0.01675900 -0.01282000 0.00544800 0.00000000 -Zn 7.01953345 4.35182273 13.25560505 T 1 0.00518500 0.01653600 -0.01089500 0.00518500 0.01653600 -0.01089500 0.00000000 -Zn -0.20438641 8.98550344 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.00012100 -0.02560000 0.03437400 0.00000000 -Zn 6.82685357 8.98550344 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.01595900 -0.00930000 -0.31439600 0.00000000 -Zn -2.54813308 14.02178693 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.19096100 -0.03024000 -0.35510000 0.00000000 -Zn -0.20438641 14.02178693 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.23784800 0.04624400 0.03654600 0.00000000 -Zn -1.76688403 11.51135421 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.22524500 0.02726500 0.01449300 0.00000000 -Zn 0.57686263 11.51135421 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.11616300 0.00920400 -0.30093700 0.00000000 -Zn -0.20438641 8.98550344 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.07043000 -0.01756600 0.31269600 0.00000000 -Zn 6.82685357 8.98550344 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.18508800 0.00874800 0.06528500 0.00000000 -Zn -2.54813308 14.02178693 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.30330600 -0.12471600 0.09121700 0.00000000 -Zn -0.20438641 14.02178693 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.05413200 0.08794800 0.32587900 0.00000000 -Zn -1.76688403 11.51135421 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.04207800 -0.01953800 0.34372400 0.00000000 -Zn 0.57686263 11.51135421 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.32324500 -0.00899900 -0.02557200 0.00000000 -Zn -0.01221944 9.05179784 11.98853374 T 1 -0.02337600 -0.00298700 0.00550500 -0.02337600 -0.00298700 0.00550500 0.00000000 -Zn 6.92596115 9.15735483 13.14642530 T 1 -0.00672100 -0.04572200 0.01147000 -0.00672100 -0.04572200 0.01147000 0.00000000 -Zn -2.78749327 14.89549062 13.09161648 T 1 -0.00624600 -0.01757600 -0.00496800 -0.00624600 -0.01757600 -0.00496800 0.00000000 -Zn -0.45309436 14.17555305 12.00027871 T 1 -0.03002300 -0.00664900 0.01090700 -0.03002300 -0.00664900 0.01090700 0.00000000 -Zn -1.46824109 11.55515334 11.98442523 T 1 -0.00521200 0.03242100 0.00779000 -0.00521200 0.03242100 0.00779000 0.00000000 -Zn 0.93084650 12.09063795 13.11649415 T 1 -0.00350700 0.02046800 -0.00488200 -0.00350700 0.02046800 -0.00488200 0.00000000 -Zn 1.35811144 1.42336917 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.03204700 0.01125400 -0.01450800 0.00000000 -Zn 8.38935119 1.42336917 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.02787900 -0.01528600 -0.38032600 0.00000000 -Zn -0.98563546 6.45965314 7.73107624 F 0 0.00000000 0.00000000 0.00000000 -0.11038400 -0.01303900 -0.32643600 0.00000000 -Zn 1.35811144 6.45965314 6.37791348 F 0 0.00000000 0.00000000 0.00000000 -0.21289000 -0.02654200 -0.01795800 0.00000000 -Zn -0.20438641 3.94921994 6.37791348 F 0 0.00000000 0.00000000 0.00000000 0.25028100 -0.02864800 -0.03796800 0.00000000 -Zn 2.13936001 3.94921994 7.73107624 F 0 0.00000000 0.00000000 0.00000000 0.13612900 0.03161300 -0.34750800 0.00000000 -Zn 1.35811144 1.42336917 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.01352200 0.03982900 0.30532700 0.00000000 -Zn 8.38935119 1.42336917 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.02353100 -0.02500400 0.11727800 0.00000000 -Zn -0.98563546 6.45965314 10.43740177 F 0 0.00000000 0.00000000 0.00000000 -0.21704700 -0.02968800 -0.11295600 0.00000000 -Zn 1.35811144 6.45965314 9.08423901 F 0 0.00000000 0.00000000 0.00000000 -0.10713300 -0.00348000 0.20514800 0.00000000 -Zn -0.20438641 3.94921994 9.08423901 F 0 0.00000000 0.00000000 0.00000000 0.09665200 0.01304800 0.23738600 0.00000000 -Zn 2.13936001 3.94921994 10.43740177 F 0 0.00000000 0.00000000 0.00000000 0.31657500 0.11955700 -0.09354500 0.00000000 -Zn 1.34424023 1.87608061 11.96139024 T 1 0.00914900 0.00113400 -0.00658900 0.00914900 0.00113400 -0.00658900 0.00000000 -Zn 8.32157562 2.03377930 13.23316659 T 1 0.00208400 0.00678200 -0.00148800 0.00208400 0.00678200 -0.00148800 0.00000000 -Zn -1.14632534 6.81804951 13.17961706 T 1 0.00150400 0.00876900 -0.00866800 0.00150400 0.00876900 -0.00866800 0.00000000 -Zn 1.26591679 6.57011948 11.86426436 T 1 0.00655700 0.00183300 0.01650300 0.00655700 0.00183300 0.01650300 0.00000000 -Zn -0.10037954 4.23661753 11.92694895 T 1 -0.01749200 0.00039300 0.00344800 -0.01749200 0.00039300 0.00344800 0.00000000 -Zn 2.29684457 4.30041551 13.20978506 T 1 0.01398500 0.00540300 0.00210600 0.01398500 0.00540300 0.00210600 0.00000000 -C 3.80452104 8.56747216 13.69713899 T 2 0.00025400 0.03030300 -0.00228000 0.00025400 0.03030300 -0.00228000 0.00000000 -H 4.46386459 8.85531282 14.54059317 T 2 -0.01283800 0.00880700 -0.01426500 -0.01283800 0.00880700 -0.01426500 0.00000000 -O 6.74766265 11.07655188 13.55000176 T 2 0.01950400 0.03496400 -0.02161000 0.01950400 0.03496400 -0.02161000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz deleted file mode 100644 index 638ddb592..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_185_6717_33_100-4.xyz +++ /dev/null @@ -1,910 +0,0 @@ -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-596.05654562 energy=-596.05654562 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-596.11085183 pbc="T T T" -Y 4.72249208 0.89906762 16.36556352 T 1 0.00376600 -0.02985700 0.00838300 0.00376600 -0.02985700 0.00838300 0.00000000 -Y 1.09962279 4.38202752 14.39248128 T 1 0.00372500 -0.02167600 0.00904700 0.00372500 -0.02167600 0.00904700 0.00000000 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.21269600 0.19600300 -0.18414600 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00952100 -0.43129600 -0.71720300 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.22486700 0.60331500 -0.40959700 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.05442500 -0.33751500 -0.61387200 0.00000000 -Fe 4.02569766 3.32391915 14.39709419 T 1 0.01426200 0.03745200 0.01184000 0.01426200 0.03745200 0.01184000 0.00000000 -Fe 5.15480568 5.24786022 14.24691127 T 1 -0.00933500 0.01147600 0.02975300 -0.00933500 0.01147600 0.02975300 0.00000000 -Fe 7.38346409 1.84743321 16.20579056 T 1 -0.02968000 -0.00271400 0.00340700 -0.02968000 -0.00271400 0.00340700 0.00000000 -Fe 1.70130383 6.89038444 12.55102855 T 1 0.00140100 0.02032800 -0.01211600 0.00140100 0.02032800 -0.01211600 0.00000000 -Si 3.14796657 6.32025155 14.31061051 T 1 0.02073400 -0.02394800 0.02792600 0.02073400 -0.02394800 0.02792600 0.00000000 -Si 6.17959283 2.33336397 14.35525725 T 1 -0.01557000 0.02061200 -0.00163800 -0.01557000 0.02061200 -0.00163800 0.00000000 -Si 2.61379199 2.77864930 16.19383239 T 1 -0.01450300 -0.00720600 -0.00015800 -0.01450300 -0.00720600 -0.00015800 0.00000000 -Si 6.73591245 5.94954954 12.60365877 T 1 -0.00382100 -0.00326800 0.01827200 -0.00382100 -0.00326800 0.01827200 0.00000000 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.10336600 -0.03049300 0.00593600 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.03624000 0.06973400 0.06291900 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.00483300 0.19954000 0.03817700 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.02284000 -0.30354900 -0.04835000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.00841300 0.15893000 0.05469000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.03040200 -0.28270000 -0.04498200 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.33747700 -0.05830900 -0.07893300 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.02603500 0.05574800 0.24650600 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.11317900 0.04419800 0.07850100 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.33592800 -0.09288900 -0.01723000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.19709400 0.25944000 0.53471900 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.08239300 -0.09976600 -0.10660100 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.15180300 0.15069400 0.25172300 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.06887400 -0.08592300 -0.01377100 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33986400 -0.21765200 -0.34968700 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.34086800 -0.22037500 -0.35700200 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.57392400 0.91789800 1.25232300 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65732300 -0.00106400 1.61742600 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.58976400 0.90934900 1.24436800 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.66078900 0.00137800 1.61526100 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.14223500 0.15804400 -0.47114200 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.49532300 -0.19927700 -0.58751000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.48450200 -0.20279100 -0.60429400 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.14376100 0.15605700 -0.46947100 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.05230800 -0.06369100 -0.23992100 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.45229700 -0.47579200 -0.89366300 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.05423300 -0.05961700 -0.22367200 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45712100 -0.48803900 -0.88855100 0.00000000 -Y 11.84581641 0.80794047 16.31184486 T 1 0.00174400 0.00232400 -0.00496500 0.00174400 0.00232400 -0.00496500 0.00000000 -Y 8.15751558 4.37067976 14.61233467 T 1 0.01416000 -0.00222600 -0.00604000 0.01416000 -0.00222600 -0.00604000 0.00000000 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.10531200 0.29875400 -0.22301400 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.03133300 -0.48945700 -0.99587000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04090000 0.05638500 -0.30399300 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04148400 -0.44838400 -0.47923000 0.00000000 -Fe 11.04953899 3.26868115 14.46737426 T 1 -0.01069000 -0.01900800 0.02590800 -0.01069000 -0.01900800 0.02590800 0.00000000 -Fe 12.23585500 5.14370244 14.30661912 T 1 -0.01167200 0.03661000 0.00655200 -0.01167200 0.03661000 0.00655200 0.00000000 -Fe 0.60468603 1.71988643 16.14517099 T 1 0.03813800 0.00768700 0.02648600 0.03813800 0.00768700 0.02648600 0.00000000 -Fe 8.93369707 6.91795983 12.55846730 T 1 -0.02105400 0.00084600 0.00177800 -0.02105400 0.00084600 0.00177800 0.00000000 -Si 10.27481038 6.28281766 14.35110715 T 1 -0.00124100 0.01535800 0.00343900 -0.00124100 0.01535800 0.00343900 0.00000000 -Si 13.26372229 2.38311034 14.45023246 T 1 0.00753800 0.00527700 -0.01807000 0.00753800 0.00527700 -0.01807000 0.00000000 -Si 9.58425538 2.34336024 16.39357779 T 1 0.02852400 -0.01333000 0.01976900 0.02852400 -0.01333000 0.01976900 0.00000000 -Si 13.73005438 5.85395781 12.56138592 T 1 0.01217900 0.00151600 0.00901600 0.01217900 0.00151600 0.00901600 0.00000000 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.11307700 0.11321700 0.13330500 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.08505100 0.17145000 0.23407400 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00497400 0.16326000 0.04454600 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.01418900 -0.35621900 -0.06692400 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.00139300 0.13729800 0.01515900 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.03903500 -0.28385500 -0.05352600 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.28167900 -0.05905300 0.00381700 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.10306700 0.09973500 0.17925600 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.05761000 0.05585500 0.19885200 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.25185600 -0.08694300 0.06010500 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.17162200 0.20473000 0.35793500 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.04583600 -0.15366700 -0.06926700 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.26804900 0.27882400 0.46336800 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.05449500 -0.13587500 -0.07645800 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33573500 -0.22012500 -0.34566700 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.34203100 -0.22114300 -0.34804300 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.58667500 0.91853100 1.24639800 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65172400 0.01375000 1.61828100 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.58506900 0.91149800 1.25016400 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.65485500 -0.00593500 1.60633400 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.15183200 0.15719800 -0.47286800 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.49225500 -0.19760100 -0.57574500 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.49194900 -0.20104400 -0.57326800 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.15582900 0.13944100 -0.46582100 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.07878700 -0.06619200 -0.24320400 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.45310100 -0.48523500 -0.89191100 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.06832100 -0.06327600 -0.23791500 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45431400 -0.48222300 -0.89298700 0.00000000 -C 6.29373534 2.65834925 17.76008323 T 2 -0.00790100 -0.02101500 0.04276200 -0.00790100 -0.02101500 0.04276200 0.00000000 -C 7.08924693 3.52838607 16.91675350 T 2 0.00103200 0.01540700 0.01545000 0.00103200 0.01540700 0.01545000 0.00000000 -H 5.21640473 2.96555397 17.76415301 T 2 0.01649600 -0.01661400 0.02518700 0.01649600 -0.01661400 0.02518700 0.00000000 -H 6.65921670 2.42266562 18.77071165 T 2 -0.00507800 -0.00825300 -0.02619400 -0.00507800 -0.00825300 -0.02619400 0.00000000 -O 7.20192150 4.77804147 16.69719542 T 2 0.03652800 0.00093000 0.00536600 0.03652800 0.00093000 0.00536600 0.00000000 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.74857118 energy=-595.74857118 pbc="T T T" -Y 4.72533906 0.89206767 16.42070986 T 1 0.05934300 0.03549200 0.00659300 0.05934300 0.03549200 0.00659300 -Y 1.07509461 4.36392628 14.40167944 T 1 0.00290700 0.00237700 0.01611300 0.00290700 0.00237700 0.01611300 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.98355270 3.37687351 14.43176662 T 1 -0.00358300 0.00065200 -0.02242500 -0.00358300 0.00065200 -0.02242500 -Fe 5.30884719 5.17531899 14.35529774 T 1 -0.10482900 0.06476400 -0.13097300 -0.10482900 0.06476400 -0.13097300 -Fe 7.42728771 1.88335000 16.14206427 T 1 0.01687400 0.22259600 -0.04823400 0.01687400 0.22259600 -0.04823400 -Fe 1.77267867 6.87819070 12.59946951 T 1 -0.00661200 0.01670000 -0.00773300 -0.00661200 0.01670000 -0.00773300 -Si 3.25569617 6.14553376 14.39769586 T 1 -0.05683300 0.10672000 -0.04275900 -0.05683300 0.10672000 -0.04275900 -Si 6.13906550 2.33806919 14.36041461 T 1 0.01050800 0.02280600 -0.01877800 0.01050800 0.02280600 -0.01877800 -Si 2.58697110 2.72668791 16.22388679 T 1 0.01678000 -0.00205800 0.01146400 0.01678000 -0.00205800 0.01146400 -Si 6.67447344 5.92614831 12.55707207 T 1 0.05292400 -0.00192400 0.00213100 0.05292400 -0.00192400 0.00213100 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.77218987 0.84228510 16.28323403 T 1 0.10371500 -0.07298700 0.00330800 0.10371500 -0.07298700 0.00330800 -Y 8.20182101 4.35658143 14.38716659 T 1 -0.00798000 -0.01511900 0.06616800 -0.00798000 -0.01511900 0.06616800 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.08164681 3.33760207 14.46486443 T 1 0.03367300 -0.03242200 -0.00890700 0.03367300 -0.03242200 -0.00890700 -Fe 12.24869671 5.20985413 14.29196404 T 1 -0.01200700 0.01748400 0.01208100 -0.01200700 0.01748400 0.01208100 -Fe 0.58110684 1.64413414 16.17500495 T 1 0.02407400 0.00522800 -0.00117700 0.02407400 0.00522800 -0.00117700 -Fe 8.87365673 6.92856324 12.55224746 T 1 0.04252200 -0.01534500 -0.00578100 0.04252200 -0.01534500 -0.00578100 -Si 10.27171238 6.31520089 14.33383706 T 1 -0.00689700 0.01186600 -0.00337400 -0.00689700 0.01186600 -0.00337400 -Si 13.26421004 2.36430790 14.44674765 T 1 0.01110600 0.00562500 -0.00797400 0.01110600 0.00562500 -0.00797400 -Si 9.60960803 2.57464427 16.28311201 T 1 0.14381800 -0.19599500 -0.02127400 0.14381800 -0.19599500 -0.02127400 -Si 13.73928643 5.91249385 12.57592117 T 1 0.00666500 -0.04592000 0.00750800 0.00666500 -0.04592000 0.00750800 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.63742206 2.91315586 17.77315741 T 2 -0.15532700 -0.07260500 0.09057200 -0.15532700 -0.07260500 0.09057200 -C 7.19525301 3.66194582 16.68831043 T 2 -0.34485400 0.00199500 0.03903900 -0.34485400 0.00199500 0.03903900 -H 5.60861484 3.25039808 17.98959859 T 2 -0.17523100 -0.13318900 0.16937700 -0.17523100 -0.13318900 0.16937700 -H 7.23165478 2.65649575 18.65570995 T 2 -0.02301600 -0.01114900 0.03659100 -0.02301600 -0.01114900 0.03659100 -O 6.93701756 4.84366621 16.22252696 T 2 0.05411000 0.10029100 0.21066900 0.05411000 0.10029100 0.21066900 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.36856853 energy=-595.36856853 pbc="T T T" -Y 4.66381891 0.87303119 16.41326641 T 1 0.02123800 0.01330200 -0.00831700 0.02123800 0.01330200 -0.00831700 -Y 1.06138129 4.36323440 14.38922524 T 1 0.01241100 -0.00092700 -0.00531500 0.01241100 -0.00092700 -0.00531500 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.98517001 3.38585742 14.44708225 T 1 -0.01893000 -0.01638400 0.00453500 -0.01893000 -0.01638400 0.00453500 -Fe 5.41981459 5.11905414 14.47820642 T 1 -0.11279100 -0.05195000 -0.12013100 -0.11279100 -0.05195000 -0.12013100 -Fe 7.41274482 1.67832343 16.18757993 T 1 0.00600800 0.05054800 -0.03821100 0.00600800 0.05054800 -0.03821100 -Fe 1.77861385 6.86740196 12.60905170 T 1 -0.00308700 -0.00119800 0.01107100 -0.00308700 -0.00119800 0.01107100 -Si 3.31074351 6.04483748 14.44959096 T 1 0.00089600 0.05317000 -0.02997000 0.00089600 0.05317000 -0.02997000 -Si 6.13792214 2.30828729 14.38293201 T 1 -0.01540600 0.02570400 -0.00947600 -0.01540600 0.02570400 -0.00947600 -Si 2.56770704 2.73505568 16.22278818 T 1 -0.00139900 0.00233800 0.00416400 -0.00139900 0.00233800 0.00416400 -Si 6.62475709 5.91397098 12.55417584 T 1 0.01197600 0.02303800 0.01780800 0.01197600 0.02303800 0.01780800 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.68076277 0.91254072 16.28515536 T 1 -0.01062800 0.00873900 0.00271700 -0.01062800 0.00873900 0.00271700 -Y 8.21980870 4.37496714 14.33092697 T 1 0.03811400 -0.02659700 -0.11374100 0.03811400 -0.02659700 -0.11374100 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.05580537 3.37002316 14.48125551 T 1 0.01615000 -0.00545500 -0.01889900 0.01615000 -0.00545500 -0.01889900 -Fe 12.26756705 5.20472587 14.28873031 T 1 -0.00446800 0.00630500 -0.00943500 -0.00446800 0.00630500 -0.00943500 -Fe 0.56980377 1.62888405 16.17781230 T 1 -0.00394300 -0.00551400 0.00409000 -0.00394300 -0.00551400 0.00409000 -Fe 8.81368994 6.94977325 12.56272066 T 1 0.01418700 0.02868800 0.00620400 0.01418700 0.02868800 0.00620400 -Si 10.28583607 6.30424547 14.33089144 T 1 -0.01095300 -0.00375600 0.00043000 -0.01095300 -0.00375600 0.00043000 -Si 13.24722163 2.36535539 14.45317185 T 1 0.00256100 -0.00341700 0.00162100 0.00256100 -0.00341700 0.00162100 -Si 9.47055460 2.76792318 16.30822391 T 1 -0.02175700 0.02461900 -0.00492600 -0.02175700 0.02461900 -0.00492600 -Si 13.71916489 5.95288363 12.57879612 T 1 -0.00938300 0.00342500 -0.00009000 -0.00938300 0.00342500 -0.00009000 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.78932611 2.98541925 17.68703238 T 2 -0.05433600 0.00365500 0.00507800 -0.05433600 0.00365500 0.00507800 -C 7.51285724 3.67012810 16.64850771 T 2 -0.34448300 0.34443900 -0.02329500 -0.34448300 0.34443900 -0.02329500 -H 5.77250364 3.38723997 17.82667796 T 2 -0.05034800 -0.05230100 0.11536000 -0.05034800 -0.05230100 0.11536000 -H 7.27888460 2.67284747 18.61776416 T 2 0.05890600 -0.05204700 -0.08205600 0.05890600 -0.05204700 -0.08205600 -O 6.85665505 4.75332026 16.01051587 T 2 0.42882900 -0.26348800 0.38079800 0.42882900 -0.26348800 0.38079800 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.01876321 energy=-595.01876321 pbc="T T T" -Y 4.65758312 0.86988635 16.41586973 T 1 0.00410700 -0.00247000 0.00132400 0.00410700 -0.00247000 0.00132400 -Y 1.06078185 4.36145493 14.39020638 T 1 0.00095900 0.00683900 -0.00311800 0.00095900 0.00683900 -0.00311800 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.99149421 3.38985968 14.44712656 T 1 0.00156600 0.00397000 -0.01013000 0.00156600 0.00397000 -0.01013000 -Fe 5.45374914 5.13422182 14.51455945 T 1 0.01317800 -0.01081200 0.00809100 0.01317800 -0.01081200 0.00809100 -Fe 7.41637507 1.66213122 16.20327680 T 1 0.00301900 -0.00036200 -0.00679000 0.00301900 -0.00036200 -0.00679000 -Fe 1.77891060 6.86894584 12.60456138 T 1 -0.00392900 -0.00169400 0.00613600 -0.00392900 -0.00169400 0.00613600 -Si 3.31120274 6.02706437 14.45539643 T 1 -0.00442100 0.00342500 0.00200500 -0.00442100 0.00342500 0.00200500 -Si 6.13834697 2.30178090 14.38843596 T 1 0.00369400 -0.00707600 -0.00168800 0.00369400 -0.00707600 -0.00168800 -Si 2.57029790 2.73781954 16.21897482 T 1 0.00138000 0.00687100 0.00894900 0.00138000 0.00687100 0.00894900 -Si 6.62131153 5.91019274 12.54735101 T 1 0.00336500 0.00671800 -0.00781400 0.00336500 0.00671800 -0.00781400 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.68439733 0.90839903 16.28416316 T 1 -0.00722900 0.00742500 -0.00379100 -0.00722900 0.00742500 -0.00379100 -Y 8.20630837 4.38549620 14.36788785 T 1 0.00899300 0.00098600 -0.01209600 0.00899300 0.00098600 -0.01209600 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.05215106 3.37171342 14.48695025 T 1 0.00201500 -0.00041900 0.00179600 0.00201500 -0.00041900 0.00179600 -Fe 12.27022192 5.20259720 14.29024361 T 1 -0.00051800 -0.00024700 -0.00388800 -0.00051800 -0.00024700 -0.00388800 -Fe 0.57078337 1.63250036 16.17638336 T 1 -0.00196900 -0.00344600 -0.00249400 -0.00196900 -0.00344600 -0.00249400 -Fe 8.81113333 6.93412370 12.55916460 T 1 -0.00370400 -0.00488200 -0.00635000 -0.00370400 -0.00488200 -0.00635000 -Si 10.28887108 6.30414980 14.33060243 T 1 -0.00315900 0.00125100 -0.00458500 -0.00315900 0.00125100 -0.00458500 -Si 13.24592486 2.36647439 14.45298470 T 1 -0.00727500 -0.00090000 0.00346100 -0.00727500 -0.00090000 0.00346100 -Si 9.48000752 2.76171847 16.31244661 T 1 -0.00353600 -0.00053100 -0.00220400 -0.00353600 -0.00053100 -0.00220400 -Si 13.72036532 5.95155181 12.57935467 T 1 0.00226600 0.00104100 -0.00038100 0.00226600 0.00104100 -0.00038100 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.80843755 2.98496951 17.68721930 T 2 -0.00424300 0.00300100 0.00455700 -0.00424300 0.00300100 0.00455700 -C 7.63883365 3.54889686 16.66432471 T 2 0.00246100 0.01223600 0.00108300 0.00246100 0.01223600 0.00108300 -H 5.79521475 3.40500917 17.78509212 T 2 0.00531400 0.00094800 -0.00193100 0.00531400 0.00094800 -0.00193100 -H 7.25851250 2.68762131 18.64405674 T 2 0.00653400 -0.00084200 -0.00768000 0.00653400 -0.00084200 -0.00768000 -O 6.71778974 4.85232452 15.88289683 T 2 0.00331200 0.00078200 -0.00061400 0.00331200 0.00078200 -0.00061400 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.46422902 energy=-595.46422902 pbc="T T T" -Y 4.65789007 0.87069432 16.42129102 T 1 0.00000100 0.01163200 0.03156500 0.00000100 0.01163200 0.03156500 -Y 1.05776239 4.36160671 14.39149110 T 1 -0.01326200 -0.00637600 0.00465800 -0.01326200 -0.00637600 0.00465800 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.99091291 3.38557721 14.44113309 T 1 0.00524200 -0.02039500 -0.03525700 0.00524200 -0.02039500 -0.03525700 -Fe 5.43968244 5.17038779 14.49078767 T 1 -0.06760200 0.20183000 -0.12355100 -0.06760200 0.20183000 -0.12355100 -Fe 7.42173631 1.64170044 16.20585302 T 1 0.04306900 -0.11033200 0.01516100 0.04306900 -0.11033200 0.01516100 -Fe 1.78155098 6.86903647 12.60272925 T 1 0.00565700 0.00125500 -0.01195500 0.00565700 0.00125500 -0.01195500 -Si 3.29723995 6.02802457 14.45527029 T 1 -0.06587000 -0.00707000 -0.00985000 -0.06587000 -0.00707000 -0.00985000 -Si 6.13609802 2.29723892 14.38756237 T 1 -0.02651600 -0.01743000 -0.00309300 -0.02651600 -0.01743000 -0.00309300 -Si 2.56958965 2.73968901 16.21946278 T 1 0.00305300 0.01366600 -0.00796000 0.00305300 0.01366600 -0.00796000 -Si 6.62420496 5.91525212 12.53844784 T 1 0.01621300 0.02053900 -0.03381700 0.01621300 0.02053900 -0.03381700 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.69500033 0.89755642 16.28162188 T 1 0.07373800 -0.05775900 -0.01416100 0.07373800 -0.05775900 -0.01416100 -Y 8.18086497 4.38927014 14.41422093 T 1 -0.13920900 0.02502200 0.25732800 -0.13920900 0.02502200 0.25732800 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.05153719 3.37316388 14.49009908 T 1 0.01148700 0.01510700 0.01609200 0.01148700 0.01510700 0.01609200 -Fe 12.27046562 5.20196068 14.29062254 T 1 0.00155000 -0.00836300 -0.00621200 0.00155000 -0.00836300 -0.00621200 -Fe 0.57207529 1.63293246 16.17522908 T 1 0.00942200 0.00780800 -0.00317600 0.00942200 0.00780800 -0.00317600 -Fe 8.81973558 6.92174463 12.55294069 T 1 0.04825100 -0.06993000 -0.03456300 0.04825100 -0.06993000 -0.03456300 -Si 10.28621054 6.30355409 14.32861251 T 1 -0.00840000 -0.00444700 -0.00593300 -0.00840000 -0.00444700 -0.00593300 -Si 13.24527555 2.36663935 14.45243253 T 1 0.00197700 0.00186300 -0.00018900 0.00197700 0.00186300 -0.00018900 -Si 9.51254514 2.73985298 16.31406824 T 1 0.17742200 -0.11541100 0.01010900 0.17742200 -0.11541100 0.01010900 -Si 13.72295503 5.94949196 12.57951501 T 1 0.01151900 -0.01662400 -0.00086000 0.01151900 -0.01662400 -0.00086000 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.82598533 2.97217905 17.70068582 T 2 0.10211000 -0.06931500 0.07601400 0.10211000 -0.06931500 0.07601400 -C 7.77432370 3.41187718 16.73113839 T 2 0.76974600 -0.74136500 0.36547000 0.76974600 -0.74136500 0.36547000 -H 5.81950853 3.42061061 17.76010361 T 2 0.13714700 0.08498400 -0.15543100 0.13714700 0.08498400 -0.15543100 -H 7.23564503 2.67697951 18.67457421 T 2 -0.13159100 -0.06153000 0.17644400 -0.13159100 -0.06153000 0.17644400 -O 6.59243726 5.01256879 15.77428085 T 2 -0.68929800 0.89093100 -0.59123400 -0.68929800 0.89093100 -0.59123400 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-595.96551808 energy=-595.96551808 pbc="T T T" -Y 4.66284696 0.87093627 16.42910562 T 1 0.01891200 -0.00165500 0.03195800 0.01891200 -0.00165500 0.03195800 -Y 1.05226759 4.35477826 14.39441860 T 1 -0.02048200 -0.00726100 0.00197400 -0.02048200 -0.00726100 0.00197400 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.99410471 3.37667374 14.42903168 T 1 0.02625300 -0.02746900 -0.04487000 0.02625300 -0.02746900 -0.04487000 -Fe 5.39466739 5.23471201 14.42726593 T 1 -0.14597800 0.19834700 -0.20329900 -0.14597800 0.19834700 -0.20329900 -Fe 7.44339217 1.61115793 16.21087821 T 1 0.05791400 -0.07889500 0.01597200 0.05791400 -0.07889500 0.01597200 -Fe 1.77907955 6.86758615 12.59531502 T 1 0.00446900 -0.01623100 -0.01465700 0.00446900 -0.01623100 -0.01465700 -Si 3.26279005 6.04118508 14.44331579 T 1 -0.09499100 0.04466800 -0.04377100 -0.09499100 0.04466800 -0.04377100 -Si 6.13386229 2.29007853 14.38943650 T 1 0.00991300 -0.03297100 0.02235800 0.00991300 -0.03297100 0.02235800 -Si 2.57483396 2.74493917 16.21584484 T 1 0.02658700 0.02080000 -0.01217500 0.02658700 0.02080000 -0.01217500 -Si 6.63524027 5.91872902 12.52587803 T 1 0.02427500 0.01940000 -0.03602200 0.02427500 0.01940000 -0.03602200 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.72174356 0.87090572 16.28124493 T 1 0.06983900 -0.08634700 -0.00001800 0.06983900 -0.08634700 -0.00001800 -Y 8.14491120 4.39668989 14.48915811 T 1 -0.11134100 0.03634600 0.22551100 -0.11134100 0.03634600 0.22551100 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.05540430 3.37567235 14.49020693 T 1 0.00265800 -0.00082100 0.00345000 0.00265800 -0.00082100 0.00345000 -Fe 12.27010459 5.19983824 14.28982689 T 1 0.01813700 -0.00501500 -0.00805400 0.01813700 -0.00501500 -0.00805400 -Fe 0.57910871 1.63887791 16.17482796 T 1 0.01669700 0.00486300 -0.01487500 0.01669700 0.00486300 -0.01487500 -Fe 8.83359321 6.89906058 12.54395558 T 1 0.03671800 -0.06658300 -0.03513100 0.03671800 -0.06658300 -0.03513100 -Si 10.27965971 6.29600398 14.33222730 T 1 -0.02021400 -0.02703800 -0.00901800 -0.02021400 -0.02703800 -0.00901800 -Si 13.24492056 2.36322202 14.45348155 T 1 -0.00449900 0.00907900 -0.01788400 -0.00449900 0.00907900 -0.01788400 -Si 9.57186987 2.69890086 16.32173963 T 1 0.20163400 -0.13152500 0.01333500 0.20163400 -0.13152500 0.01333500 -Si 13.73128476 5.93830872 12.57749276 T 1 0.01482700 -0.03643900 -0.00880500 0.01482700 -0.03643900 -0.00880500 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.86213881 2.94770360 17.72200111 T 2 0.12309700 -0.07170000 0.06768100 0.12309700 -0.07170000 0.06768100 -C 7.89782239 3.31412595 16.81703032 T 2 0.38560900 -0.30426100 0.24759300 0.38560900 -0.30426100 0.24759300 -H 5.87799631 3.44923810 17.70444484 T 2 0.19587400 0.10156000 -0.14224500 0.19587400 0.10156000 -0.14224500 -H 7.18223227 2.63979953 18.72576724 T 2 -0.14555200 -0.10548600 0.16285600 -0.14555200 -0.10548600 0.16285600 -O 6.51050664 5.19489758 15.70050037 T 2 -0.26309600 0.56852700 -0.20774400 -0.26309600 0.56852700 -0.20774400 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.24082417 energy=-596.24082417 pbc="T T T" -Y 4.67950652 0.87736323 16.43517668 T 1 0.03493400 0.00039100 -0.00132100 0.03493400 0.00039100 -0.00132100 -Y 1.05221750 4.35039808 14.39927397 T 1 0.00137300 -0.01799500 0.00971900 0.00137300 -0.01799500 0.00971900 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.02102331 3.36403471 14.41369224 T 1 0.01925300 -0.00574100 -0.02159000 0.01925300 -0.00574100 -0.02159000 -Fe 5.34771610 5.30221721 14.38018204 T 1 -0.06273700 0.10314500 -0.05171200 -0.06273700 0.10314500 -0.05171200 -Fe 7.47180622 1.59854259 16.22169515 T 1 0.04076900 -0.01909900 0.01259500 0.04076900 -0.01909900 0.01259500 -Fe 1.77232320 6.86824064 12.58323062 T 1 -0.02022600 0.00183500 -0.01156700 -0.02022600 0.00183500 -0.01156700 -Si 3.21986796 6.08524709 14.41141680 T 1 -0.05721300 0.05986700 -0.02849600 -0.05721300 0.05986700 -0.02849600 -Si 6.15116144 2.28252027 14.39245771 T 1 0.00920400 -0.01893800 0.01557400 0.00920400 -0.01893800 0.01557400 -Si 2.59180829 2.75143695 16.20358197 T 1 0.02884700 0.02601600 -0.00274100 0.02884700 0.02601600 -0.00274100 -Si 6.64726992 5.91635395 12.51435894 T 1 0.01714600 -0.00887800 -0.01166700 0.01714600 -0.00887800 -0.01166700 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.75471291 0.83023417 16.28471984 T 1 0.04750300 -0.04823400 0.00255900 0.04750300 -0.04823400 0.00255900 -Y 8.10240859 4.42105750 14.58972362 T 1 -0.05748700 0.02133700 0.13027600 -0.05748700 0.02133700 0.13027600 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.05611209 3.37450027 14.48962244 T 1 0.00373700 0.00634600 -0.00293200 0.00373700 0.00634600 -0.00293200 -Fe 12.27888398 5.19135128 14.28715031 T 1 -0.01189400 -0.00670400 0.00415200 -0.01189400 -0.00670400 0.00415200 -Fe 0.58888238 1.65306335 16.16791389 T 1 0.02196300 0.01464000 -0.00072800 0.02196300 0.01464000 -0.00072800 -Fe 8.84499363 6.88061007 12.53660256 T 1 0.01511600 -0.04684700 -0.02111100 0.01511600 -0.04684700 -0.02111100 -Si 10.27480007 6.27385662 14.33556075 T 1 -0.02124700 -0.02693000 0.01715300 -0.02124700 -0.02693000 0.01715300 -Si 13.24323672 2.36444289 14.45405085 T 1 -0.01445300 -0.00770700 0.00303700 -0.01445300 -0.00770700 0.00303700 -Si 9.63576655 2.65036067 16.33578747 T 1 0.06457800 -0.05744200 0.01558700 0.06457800 -0.05744200 0.01558700 -Si 13.74428629 5.91586455 12.56969743 T 1 0.01136400 -0.02337500 -0.00354000 0.01136400 -0.02337500 -0.00354000 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.91226066 2.92392325 17.75707946 T 2 0.06508200 -0.02844600 0.04417500 0.06508200 -0.02844600 0.04417500 -C 8.00372688 3.25084992 16.90499207 T 2 0.15421900 -0.07885600 0.13520300 0.15421900 -0.07885600 0.13520300 -H 5.97337438 3.49922138 17.67985322 T 2 0.12440400 0.05046400 -0.06665000 0.12440400 0.05046400 -0.06665000 -H 7.13214594 2.57665870 18.77720717 T 2 -0.05995900 -0.08277900 0.06605300 -0.05995900 -0.08277900 0.06605300 -O 6.46019694 5.38913768 15.65397942 T 2 -0.06351700 0.25493200 -0.08945000 -0.06351700 0.25493200 -0.08945000 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.34253842 energy=-596.34253842 pbc="T T T" -Y 4.70915025 0.88907182 16.40765739 T 1 0.00153900 -0.00362600 -0.00649900 0.00153900 -0.00362600 -0.00649900 -Y 1.06982585 4.34923419 14.40092320 T 1 -0.00384900 0.00608600 -0.00117700 -0.00384900 0.00608600 -0.00117700 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.06611621 3.35310075 14.40242678 T 1 -0.00703500 -0.00704500 0.00559200 -0.00703500 -0.00704500 0.00559200 -Fe 5.28937544 5.35806078 14.35984974 T 1 -0.01946400 0.00151200 -0.00693900 -0.01946400 0.00151200 -0.00693900 -Fe 7.51827066 1.59899723 16.23195696 T 1 -0.00207900 0.00424800 0.02561700 -0.00207900 0.00424800 0.02561700 -Fe 1.74520184 6.88551843 12.56750860 T 1 -0.00154100 0.00309600 -0.00914900 -0.00154100 0.00309600 -0.00914900 -Si 3.17348336 6.18072217 14.35176178 T 1 -0.00703600 0.00663800 -0.00559900 -0.00703600 0.00663800 -0.00559900 -Si 6.18970152 2.28139712 14.39145588 T 1 -0.00314400 -0.00512500 0.01157500 -0.00314400 -0.00512500 0.01157500 -Si 2.62024311 2.76048549 16.18792604 T 1 0.00788500 0.01018700 0.00197900 0.00788500 0.01018700 0.00197900 -Si 6.65203148 5.90081592 12.50778513 T 1 0.00633600 -0.00469500 0.01364800 0.00633600 -0.00469500 0.01364800 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.78219016 0.79353441 16.28597115 T 1 0.01349400 -0.01176200 0.00909400 0.01349400 -0.01176200 0.00909400 -Y 8.05188639 4.46486521 14.70305099 T 1 -0.01294300 0.01432500 0.02553700 -0.01294300 0.01432500 0.02553700 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.06084229 3.37560531 14.48539286 T 1 -0.00350200 0.00355900 0.00375600 -0.00350200 0.00355900 0.00375600 -Fe 12.27772757 5.19009613 14.28970992 T 1 0.02475300 -0.00484800 0.01151100 0.02475300 -0.00484800 0.01151100 -Fe 0.59997724 1.68772716 16.16092909 T 1 0.00328700 0.00640300 -0.00795700 0.00328700 0.00640300 -0.00795700 -Fe 8.84574542 6.85631594 12.52664987 T 1 0.00433500 -0.00075300 0.00707400 0.00433500 -0.00075300 0.00707400 -Si 10.25944706 6.25650729 14.34253514 T 1 0.01167300 -0.01441800 -0.00152300 0.01167300 -0.01441800 -0.00152300 -Si 13.24494229 2.36899020 14.45584486 T 1 -0.00132600 -0.00202100 0.00622700 -0.00132600 -0.00202100 0.00622700 -Si 9.69728433 2.62740382 16.33344269 T 1 0.01392900 -0.00228300 0.01081400 0.01392900 -0.00228300 0.01081400 -Si 13.75049207 5.88873023 12.56403139 T 1 -0.00311300 -0.00172900 -0.00280100 -0.00311300 -0.00172900 -0.00280100 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 6.99520979 2.89238465 17.80758121 T 2 -0.00930000 -0.03040400 0.00055400 -0.00930000 -0.03040400 0.00055400 -C 8.11181576 3.21178663 16.98990978 T 2 0.03023600 0.01992200 -0.00498600 0.03023600 0.01992200 -0.00498600 -H 6.09494854 3.52125196 17.71816977 T 2 0.01046200 0.01039700 0.02365500 0.01046200 0.01039700 0.02365500 -H 7.15164822 2.47329563 18.81301975 T 2 -0.00221000 -0.02072400 0.04492700 -0.00221000 -0.02072400 0.04492700 -O 6.42494809 -1.49326372 19.36581567 T 2 -0.00570000 0.01943200 -0.01688400 -0.00570000 0.01943200 -0.01688400 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-596.06474963 energy=-596.06474963 pbc="T T T" -Y 4.76845587 0.87932870 16.42363486 T 1 0.01114900 -0.01440100 -0.00724000 0.01114900 -0.01440100 -0.00724000 -Y 1.12848427 4.34411530 14.42570420 T 1 0.01579400 0.01770000 -0.00108600 0.01579400 0.01770000 -0.00108600 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.03813095 3.19469269 14.42168533 T 1 -0.01349600 -0.02737400 0.00841800 -0.01349600 -0.02737400 0.00841800 -Fe 4.94971539 5.20848964 14.31834959 T 1 -0.07352300 -0.01519600 -0.01394200 -0.07352300 -0.01519600 -0.01394200 -Fe 7.52767259 1.64472916 16.19791990 T 1 -0.00287100 0.00100600 -0.02284100 -0.00287100 0.00100600 -0.02284100 -Fe 1.69186891 6.94584568 12.54036081 T 1 -0.01480900 0.01431000 -0.01456600 -0.01480900 0.01431000 -0.01456600 -Si 3.04193324 6.38436317 14.30488574 T 1 -0.04036500 0.07160800 -0.02442200 -0.04036500 0.07160800 -0.02442200 -Si 6.18983065 2.28039200 14.38530593 T 1 -0.00717200 0.00861200 0.00299800 -0.00717200 0.00861200 0.00299800 -Si 2.61272720 2.66284346 16.25005283 T 1 -0.01653200 0.00406600 0.01597100 -0.01653200 0.00406600 0.01597100 -Si 6.76168604 5.89404793 12.58035548 T 1 0.04581900 0.01243300 0.03735500 0.04581900 0.01243300 0.03735500 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.78647350 0.79368102 16.29980675 T 1 0.01303500 -0.00346300 -0.00731200 0.01303500 -0.00346300 -0.00731200 -Y 8.09277399 4.40302405 14.63832797 T 1 0.02017300 -0.01061000 -0.04441700 0.02017300 -0.01061000 -0.04441700 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.03560170 3.38521114 14.49155831 T 1 0.00545400 -0.00894800 -0.00103400 0.00545400 -0.00894800 -0.00103400 -Fe 12.31516450 5.15162396 14.30595274 T 1 0.01474100 -0.00322600 -0.00347300 0.01474100 -0.00322600 -0.00347300 -Fe 0.54060088 1.72659308 16.13808453 T 1 -0.01196200 0.01184800 -0.00659200 -0.01196200 0.01184800 -0.00659200 -Fe 8.91730638 6.90227228 12.51858007 T 1 0.02334200 0.02588900 -0.01033100 0.02334200 0.02588900 -0.01033100 -Si 10.29296068 6.20986843 14.37165457 T 1 0.00747300 -0.00666600 0.00983400 0.00747300 -0.00666600 0.00983400 -Si 13.23548404 2.40009759 14.45294591 T 1 0.00601200 0.01220900 -0.00778000 0.00601200 0.01220900 -0.00778000 -Si 9.69983081 2.62929251 16.35719883 T 1 0.01247700 -0.01887000 0.00776200 0.01247700 -0.01887000 0.00776200 -Si 13.74719694 5.87329250 12.56986738 T 1 0.00782800 -0.00978500 -0.01396300 0.00782800 -0.00978500 -0.01396300 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 7.00030764 2.90862747 17.78388370 T 2 0.01950600 0.01154100 -0.01934500 0.01950600 0.01154100 -0.01934500 -C 8.07640591 3.29585824 16.92204790 T 2 -0.00132300 0.02617300 -0.01956900 -0.00132300 0.02617300 -0.01956900 -H 6.06668474 3.49647430 17.74842070 T 2 0.00762600 0.00684500 -0.00894400 0.00762600 0.00684500 -0.00894400 -H 7.20637703 2.49377573 18.78346997 T 2 0.00838500 -0.02449800 0.01245300 0.00838500 -0.02449800 0.01245300 -O 6.55851192 -0.98303196 18.17995344 T 2 0.04244800 0.14144000 -0.35444700 0.04244800 0.14144000 -0.35444700 -89 -Lattice="14.160551071166992 2.7887538475376926e-31 2.2771902686945364e-15 2.005678939649854e-15 7.080275535583496 -3.7576065063476562 -0.0 4.6017406905689024e-15 37.57606506347656" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-595.66828522 energy=-595.66828522 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-595.71460062 pbc="T T T" -Y 4.78668935 0.84749471 16.34541931 T 1 -0.01299600 0.00798200 -0.00302900 -0.01299600 0.00798200 -0.00302900 0.00000000 -Y 1.14269225 4.37864139 14.42019558 T 1 -0.01097200 0.00571200 0.00197500 -0.01097200 0.00571200 0.00197500 0.00000000 -Fe 7.16034842 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 0.07596400 -0.22284200 -0.96441200 0.00000000 -Fe 2.14279377 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.00452000 -0.45423200 -0.79340200 0.00000000 -Fe 5.68293142 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.05782700 -0.00275200 -0.18153900 0.00000000 -Fe 3.62021041 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04305100 -0.28683700 -0.36327400 0.00000000 -Fe 4.02179603 3.26618576 14.42916344 T 1 0.01718600 0.00450600 -0.01757900 0.01718600 0.00450600 -0.01757900 0.00000000 -Fe 5.07311307 5.15958759 14.33315040 T 1 -0.00034800 0.00147200 -0.02766000 -0.00034800 0.00147200 -0.02766000 0.00000000 -Fe 7.59114387 1.89359717 16.14374147 T 1 -0.00579600 -0.02877100 0.01194600 -0.00579600 -0.02877100 0.01194600 0.00000000 -Fe 1.71623930 6.92757951 12.55152302 T 1 -0.00757200 0.00684700 -0.00258500 -0.00757200 0.00684700 -0.00258500 0.00000000 -Si 3.14007427 6.37028115 14.31241432 T 1 0.00250100 0.00116800 -0.01181700 0.00250100 0.00116800 -0.01181700 0.00000000 -Si 6.20787245 2.36985430 14.41023336 T 1 -0.01187700 0.01262500 -0.00518600 -0.01187700 0.01262500 -0.00518600 0.00000000 -Si 2.62219385 2.68350612 16.23935996 T 1 -0.00931300 0.00511900 0.00547000 -0.00931300 0.00511900 0.00547000 0.00000000 -Si 6.61473390 5.83899894 12.55756406 T 1 0.02575100 0.01547700 0.02024100 0.02575100 0.01547700 0.02024100 0.00000000 -Y 4.65157104 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04567200 0.07166900 0.13502500 0.00000000 -Y 1.11143312 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.02316400 0.08756100 0.08866900 0.00000000 -Fe 7.16034842 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.00322000 0.15146000 0.04299900 0.00000000 -Fe 2.14279377 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.00714900 -0.29582600 -0.05200300 0.00000000 -Fe 5.68293142 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.00807000 0.11646900 0.01350800 0.00000000 -Fe 3.62021041 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.04037500 -0.31012900 -0.04501600 0.00000000 -Fe 4.04478788 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.31711500 -0.08919800 -0.07928800 0.00000000 -Fe 5.25835419 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.08672000 0.29220800 0.15390500 0.00000000 -Fe 7.58492565 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.08932500 0.23050000 0.07592300 0.00000000 -Fe 1.71821624 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.30219300 -0.09658500 -0.02815200 0.00000000 -Si 3.10001659 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 0.16559700 0.25454400 0.54465600 0.00000000 -Si 6.20312548 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.06288600 -0.12940800 -0.06806700 0.00000000 -Si 2.66298747 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.16362700 0.12509800 0.20945400 0.00000000 -Si 6.64015436 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.06233000 -0.06875500 0.03140100 0.00000000 -Y 4.65157104 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33442600 -0.21734600 -0.34012800 0.00000000 -Y 1.11143312 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.33749100 -0.21747200 -0.35314700 0.00000000 -Fe 7.16034842 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.56444900 0.91188700 1.24966300 0.00000000 -Fe 2.14279377 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65164900 -0.00336500 1.62915600 0.00000000 -Fe 5.68293142 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.57764900 0.90723900 1.24718800 0.00000000 -Fe 3.62021041 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.65973300 -0.00124800 1.61299100 0.00000000 -Fe 4.04478788 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.13939400 0.17278600 -0.45030900 0.00000000 -Fe 5.25835419 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.49100100 -0.19308900 -0.56644200 0.00000000 -Fe 7.58492565 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.50083300 -0.15416500 -0.57461900 0.00000000 -Fe 1.71821624 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.14903300 0.15461400 -0.46729500 0.00000000 -Si 3.10001659 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.04792300 -0.05935600 -0.24593700 0.00000000 -Si 6.20312548 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.44538200 -0.48203000 -0.90189000 0.00000000 -Si 2.66298747 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.06243900 -0.06686800 -0.23013500 0.00000000 -Si 6.64015436 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45493800 -0.49358400 -0.89594700 0.00000000 -Y 11.78606504 0.81225206 16.24766622 T 1 -0.00611700 0.00893500 0.00704100 -0.00611700 0.00893500 0.00704100 0.00000000 -Y 8.20625826 4.37612974 14.44331811 T 1 0.00739200 -0.01483100 0.00278700 0.00739200 -0.01483100 0.00278700 0.00000000 -Fe 0.08007240 0.16212869 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.18725200 0.19411500 -0.22709100 0.00000000 -Fe 9.22306919 1.37569499 14.39495659 F 0 0.00000000 0.00000000 0.00000000 -0.08799000 -0.19260200 -0.28581900 0.00000000 -Fe 12.76320744 3.70226669 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.21049900 0.23078200 -0.36878000 0.00000000 -Fe 10.70048618 4.91583261 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.05674700 -0.26687200 -0.58100000 0.00000000 -Fe 11.14411466 3.37646765 14.43641179 T 1 -0.01962600 0.00138800 0.00120300 -0.01962600 0.00138800 0.00120300 0.00000000 -Fe 12.30013095 5.22828831 14.29303437 T 1 0.01295100 -0.00592500 -0.00104300 0.01295100 -0.00592500 -0.00104300 0.00000000 -Fe 0.56735401 1.70858462 16.16450095 T 1 0.01506300 -0.00282100 0.00314600 0.01506300 -0.00282100 0.00314600 0.00000000 -Fe 8.75890980 6.86936291 12.60749041 T 1 -0.00016100 0.01054700 -0.00357500 -0.00016100 0.01054700 -0.00357500 0.00000000 -Si 10.30311760 6.29103499 14.33201681 T 1 0.00994800 -0.00778200 -0.00498400 0.00994800 -0.00778200 -0.00498400 0.00000000 -Si 13.30012575 2.37819530 14.43579087 T 1 -0.01642200 0.00573800 -0.00899100 -0.01642200 0.00573800 -0.00899100 0.00000000 -Si 9.78494205 2.71474896 16.27172788 T 1 0.02030700 -0.00494100 -0.00679000 0.02030700 -0.00494100 -0.00679000 0.00000000 -Si 13.74797315 5.88634419 12.56869425 T 1 0.00462000 0.00658700 -0.00505200 0.00462000 0.00658700 -0.00505200 0.00000000 -Y 11.73184681 0.76891184 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.04318300 0.13872600 0.15400400 0.00000000 -Y 8.19170856 4.30904961 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.00531400 0.16730500 0.16505800 0.00000000 -Fe 0.08007240 0.16212869 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.01265900 0.16761200 0.04506000 0.00000000 -Fe 9.22306919 1.37569499 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.02838900 -0.29739400 -0.04814200 0.00000000 -Fe 12.76320744 3.70226669 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.00002300 0.15256400 0.02879600 0.00000000 -Fe 10.70048618 4.91583261 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.03418200 -0.31764100 -0.01278200 0.00000000 -Fe 11.12506390 3.27768898 10.63734913 F 0 0.00000000 0.00000000 0.00000000 0.32163200 -0.07776700 -0.03095700 0.00000000 -Fe 12.33862972 5.34041011 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.01238700 0.08684500 0.10991800 0.00000000 -Fe 0.50465012 1.80027246 12.51615334 F 0 0.00000000 0.00000000 0.00000000 0.10469200 0.08655600 0.14447800 0.00000000 -Fe 8.79849195 6.81782675 8.75854683 F 0 0.00000000 0.00000000 0.00000000 -0.29679700 -0.16257300 0.03406700 0.00000000 -Si 10.18029213 6.29763305 10.63735008 F 0 0.00000000 0.00000000 0.00000000 -0.07420900 0.34089300 0.47054000 0.00000000 -Si 13.28340054 2.32046604 10.63734913 F 0 0.00000000 0.00000000 0.00000000 -0.04853700 -0.12497200 -0.10352500 0.00000000 -Si 9.74326324 2.75749540 12.51615334 F 0 0.00000000 0.00000000 0.00000000 -0.09293600 0.10332400 0.48423300 0.00000000 -Si 13.72043037 5.86060381 8.75854683 F 0 0.00000000 0.00000000 0.00000000 0.05283600 -0.13685500 -0.08354800 0.00000000 -Y 11.73184681 0.76891184 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.33776100 -0.21440800 -0.34778000 0.00000000 -Y 8.19170856 4.30904961 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.33315700 -0.22877400 -0.35663500 0.00000000 -Fe 0.08007240 0.16212869 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.58351700 0.92274500 1.25428200 0.00000000 -Fe 9.22306919 1.37569499 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.65648400 0.01411400 1.61837500 0.00000000 -Fe 12.76320744 3.70226669 5.00093937 F 0 0.00000000 0.00000000 0.00000000 -0.58686300 0.92339600 1.25908100 0.00000000 -Fe 10.70048618 4.91583261 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.64993200 -0.01001700 1.61146600 0.00000000 -Fe 11.12506390 3.27768898 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.15552700 0.15864400 -0.47227200 0.00000000 -Fe 12.33862972 5.34041011 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.48998700 -0.19995400 -0.56004300 0.00000000 -Fe 0.50465012 1.80027246 8.75854588 F 0 0.00000000 0.00000000 0.00000000 0.48776200 -0.20789300 -0.57517100 0.00000000 -Fe 8.79849195 6.81782675 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.16060800 0.13963300 -0.46377800 0.00000000 -Si 10.18029213 6.29763305 6.87974262 F 0 0.00000000 0.00000000 0.00000000 0.05187600 -0.05476300 -0.22998100 0.00000000 -Si 13.28340054 2.32046604 6.87974262 F 0 0.00000000 0.00000000 0.00000000 -0.45660300 -0.48580400 -0.88233900 0.00000000 -Si 9.74326324 2.75749540 8.75854588 F 0 0.00000000 0.00000000 0.00000000 -0.05478500 -0.07411300 -0.23111900 0.00000000 -Si 13.72043037 5.86060381 5.00093937 F 0 0.00000000 0.00000000 0.00000000 0.45938500 -0.47820200 -0.89561500 0.00000000 -C 7.83141646 4.79898704 17.24788570 T 2 -0.00841400 0.01917500 -0.01528900 -0.00841400 0.01917500 -0.01528900 0.00000000 -C 8.14320590 3.52796370 16.83099893 T 2 0.00098900 0.02247200 0.00916600 0.00098900 0.02247200 0.00916600 0.00000000 -H 6.78668149 5.09958452 17.42107286 T 2 0.00277400 -0.02143900 0.01790500 0.00277400 -0.02143900 0.01790500 0.00000000 -H 8.59865022 5.50436268 17.59802387 T 2 -0.02986900 0.00392700 -0.02715600 -0.02986900 0.00392700 -0.02715600 0.00000000 -O 6.98316929 0.43294333 17.19068321 T 2 -0.00051200 0.01923200 0.00333800 -0.00051200 0.01923200 0.00333800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz deleted file mode 100644 index 4f9512bbe..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_195_6923_47_111-1.xyz +++ /dev/null @@ -1,840 +0,0 @@ -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-209.76046388 energy=-209.76046388 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-209.75582176 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00185100 -0.00803700 0.05965100 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00168800 0.05903500 0.09381200 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00544800 -0.06695200 0.16852200 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.01366900 0.21599100 0.14883300 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.12443100 -0.22257400 -0.05763800 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02357800 -0.04476300 0.01470000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.12038900 -0.23367300 -0.07826500 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02184300 -0.05792800 0.02760100 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00289300 -0.05574200 -0.01023500 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.03683000 0.03533700 0.11117500 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00986900 -0.05447400 -0.01620100 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.05239700 0.04420400 0.09414600 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00028800 0.12133000 -0.40498000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.02058700 0.05035300 -0.15029400 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00159500 0.37248700 0.09854900 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00954300 0.03480700 0.10990700 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00439500 0.44154900 -0.08965400 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00133400 0.06029200 -0.02330200 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00186800 0.00294700 0.03134500 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00156900 -0.17786000 -0.18527300 0.00000000 -Sr 14.38398790 9.11785409 21.71024300 T 1 -0.00129000 0.00662200 0.00132700 -0.00129000 0.00662200 0.00132700 0.00000000 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.01087800 -0.09792200 -0.27019500 0.00000000 -Sr 1.60805179 3.52829778 18.67575560 T 1 0.00420300 -0.00604000 -0.00943800 0.00420300 -0.00604000 -0.00943800 0.00000000 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00595000 -0.15970900 0.08918800 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.03671800 -0.05233000 0.11354700 0.00000000 -Zn 6.31539096 6.34516669 20.20168007 T 1 -0.04263200 0.01508400 0.00112600 -0.04263200 0.01508400 0.00112600 0.00000000 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.02210500 -0.06623700 0.19405700 0.00000000 -Zn 3.06110177 6.30518147 20.28664468 T 1 -0.00047000 0.00208300 -0.00168800 -0.00047000 0.00208300 -0.00168800 0.00000000 -Zn 12.77767966 1.08009825 17.05119878 T 1 0.01400400 -0.01157100 0.00371900 0.01400400 -0.01157100 0.00371900 0.00000000 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.01414300 -0.00717100 0.05209800 0.00000000 -Zn 3.20005328 1.02225339 17.10200270 T 1 -0.00802600 -0.00308900 0.02037500 -0.00802600 -0.00308900 0.02037500 0.00000000 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00952100 0.01532200 0.05601600 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00825500 0.23346700 -0.29409800 0.00000000 -Ge 4.72635595 7.77368415 21.71823632 T 1 0.00251900 -0.01447600 -0.00800200 0.00251900 -0.01447600 -0.00800200 0.00000000 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00426100 -0.17954400 0.06559600 0.00000000 -Ge 4.68068237 4.94995549 18.64416745 T 1 0.02130400 0.00864800 0.00220200 0.02130400 0.00864800 0.00220200 0.00000000 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.02504800 -0.04208200 -0.02064000 0.00000000 -Ge 4.78139793 2.38148727 18.66728219 T 1 -0.01093400 -0.00519500 -0.00525800 -0.01093400 -0.00519500 -0.00525800 0.00000000 -Ge 4.76826400 10.28977067 21.75868310 T 1 -0.01816500 -0.00380500 0.01440300 -0.01816500 -0.00380500 0.01440300 0.00000000 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.02145300 -0.08780800 0.00174300 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 -0.00155000 -0.01433600 0.11598800 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00153600 0.06081100 0.09225300 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00093100 -0.08069800 0.15231400 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00973800 0.20934800 0.15050600 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.13016100 -0.24208200 -0.07414200 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02672600 -0.05315700 0.02396000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.12845400 -0.22206200 -0.05249100 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02094100 -0.03500200 0.01002000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00444000 -0.04542200 -0.01472600 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.04690000 0.04746900 0.08459000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00819700 -0.04326600 -0.01115900 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.03642200 0.03533800 0.10187600 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00647500 0.12553600 -0.37301500 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.03563700 0.05244700 -0.15518200 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00477100 0.38470800 0.09882900 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00976100 0.02460100 0.10543400 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00514900 0.43095000 -0.08933200 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00241500 0.05591900 -0.05412500 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00709400 -0.01870200 0.03547300 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.02168100 -0.19316900 -0.16172200 0.00000000 -Sr 8.00269432 9.00426739 21.69319222 T 1 0.00058200 0.00419800 0.01078000 0.00058200 0.00419800 0.01078000 0.00000000 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00883600 -0.06425600 -0.27400200 0.00000000 -Sr 7.99109066 3.49323452 18.90873317 T 1 0.00458900 -0.00124200 0.00883100 0.00458900 -0.00124200 0.00883100 0.00000000 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00076100 -0.09508700 0.04922700 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.01037100 -0.06639300 0.18808500 0.00000000 -Zn 12.93291386 6.30849550 20.29086203 T 1 0.01339300 0.00526400 0.00675800 0.01339300 0.00526400 0.00675800 0.00000000 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.02736300 -0.06321300 0.11813700 0.00000000 -Zn 9.67999998 6.35509902 20.20770180 T 1 -0.01653000 -0.03328500 0.02942800 -0.01653000 -0.03328500 0.02942800 0.00000000 -Zn 6.39144113 1.04854589 17.12522669 T 1 0.00633000 0.00146400 0.00422200 0.00633000 0.00146400 0.00422200 0.00000000 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00297100 0.02457400 0.06194300 0.00000000 -Zn 9.61380693 1.10824759 17.07454855 T 1 -0.01852700 -0.01791300 -0.00633400 -0.01852700 -0.01791300 -0.00633400 0.00000000 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01626500 0.00286200 0.04985700 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00556700 0.08484000 -0.30912900 0.00000000 -Ge 11.27314500 7.77811053 21.72373834 T 1 -0.01482600 -0.00929600 -0.01348200 -0.01482600 -0.00929600 -0.01348200 0.00000000 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00304700 -0.20798600 0.23206400 0.00000000 -Ge 11.31510630 4.95628392 18.66157254 T 1 -0.01252600 0.01607100 -0.00247200 -0.01252600 0.01607100 -0.00247200 0.00000000 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.03357400 -0.06276800 0.04323200 0.00000000 -Ge 11.21224963 2.39576464 18.64099786 T 1 0.01235400 -0.01009200 -0.02629200 0.01235400 -0.01009200 -0.02629200 0.00000000 -Ge 11.21849800 10.29169116 21.74073617 T 1 0.01955900 0.00268100 0.00356200 0.01955900 0.00268100 0.00356200 0.00000000 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.02142300 -0.04056500 -0.09259600 0.00000000 -N 7.99364642 5.35795590 20.77110409 T 2 0.04082200 -0.01226500 0.00972300 0.04082200 -0.01226500 0.00972300 0.00000000 -O 7.99328756 4.12751674 21.27494350 T 2 0.00135400 0.00259900 -0.02537100 0.00135400 0.00259900 -0.02537100 0.00000000 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.35823793 energy=-209.35823793 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.32789778 9.12858067 21.70696135 T 1 -0.00108100 -0.01562500 -0.00282900 -0.00108100 -0.01562500 -0.00282900 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60312292 3.47555173 18.66682955 T 1 0.00937400 -0.00051200 0.00452300 0.00937400 -0.00051200 0.00452300 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.25283886 6.35470098 20.02097096 T 1 -0.01154200 0.03038100 0.05029600 -0.01154200 0.03038100 0.05029600 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.01837992 6.26234500 20.26629908 T 1 -0.01247600 -0.00440200 -0.00207200 -0.01247600 -0.00440200 -0.00207200 -Zn 12.78111571 1.06841715 17.02943994 T 1 -0.00648600 0.00118500 0.00432500 -0.00648600 0.00118500 0.00432500 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24451719 0.97013468 17.13911369 T 1 0.00067500 0.00494200 -0.00490400 0.00067500 0.00494200 -0.00490400 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.62711797 7.76461970 21.68549004 T 1 -0.00324900 0.00744700 -0.01493100 -0.00324900 0.00744700 -0.01493100 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.63329082 4.90325522 18.62180231 T 1 0.00554100 -0.00006600 -0.00818400 0.00554100 -0.00006600 -0.00818400 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80459887 2.35414050 18.70146271 T 1 0.00155900 0.00531500 -0.01371900 0.00155900 0.00531500 -0.01371900 -Ge 4.74778968 10.26300423 21.76712539 T 1 -0.00595800 0.01759800 0.00542900 -0.00595800 0.01759800 0.00542900 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.96334645 8.58449790 21.86431647 T 1 0.00346100 -0.00489100 -0.02453600 0.00346100 -0.00489100 -0.02453600 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.98128262 3.60155996 19.04236449 T 1 -0.00096700 0.04233600 -0.02229000 -0.00096700 0.04233600 -0.02229000 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.93946160 6.27527569 20.26992083 T 1 0.00622600 -0.00711900 -0.00274700 0.00622600 -0.00711900 -0.00274700 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.71707005 6.25278462 20.12139869 T 1 0.01096100 0.01690400 -0.02476600 0.01096100 0.01690400 -0.02476600 -Zn 6.39041583 1.01863416 17.15318841 T 1 0.00238100 -0.00017800 0.00380500 0.00238100 -0.00017800 0.00380500 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.55230814 1.08175520 17.07704862 T 1 -0.00354500 -0.00712500 0.00572300 -0.00354500 -0.00712500 0.00572300 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.25777108 7.71590671 21.65277330 T 1 0.01052000 -0.00409900 -0.00082100 0.01052000 -0.00409900 -0.00082100 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.34737469 4.90686239 18.62866878 T 1 0.01533500 -0.00680300 -0.01573300 0.01533500 -0.00680300 -0.01573300 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19106783 2.35516589 18.60469390 T 1 -0.00334700 -0.00198800 -0.00322500 -0.00334700 -0.00198800 -0.00322500 -Ge 11.18798043 10.23845604 21.76352090 T 1 -0.00567100 -0.00875600 0.00173500 -0.00567100 -0.00875600 0.00173500 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.98284681 5.31796918 20.77413202 T 2 0.00577900 0.04237800 -0.00474100 0.00577900 0.04237800 -0.00474100 -O 7.56153829 6.15018047 21.82349223 T 2 0.10088300 -0.02532600 0.04106000 0.10088300 -0.02532600 0.04106000 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.29015731 energy=-209.29015731 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.32228687 9.14054199 21.70608614 T 1 -0.00585600 -0.00968100 0.00439900 -0.00585600 -0.00968100 0.00439900 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.58892837 3.49450432 18.66233721 T 1 0.00545600 -0.01589400 0.00554200 0.00545600 -0.01589400 0.00554200 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.25200213 6.31716170 19.93867455 T 1 -0.06202000 0.10100600 0.14052400 -0.06202000 0.10100600 0.14052400 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.02033582 6.26897544 20.27637555 T 1 -0.01283000 -0.00738300 -0.00917000 -0.01283000 -0.00738300 -0.00917000 -Zn 12.80003912 1.05857282 17.03552974 T 1 -0.02762000 0.01801800 -0.01263900 -0.02762000 0.01801800 -0.01263900 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24218841 0.97563783 17.14711292 T 1 0.00594700 0.00079600 -0.01749500 0.00594700 0.00079600 -0.01749500 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.62743413 7.73809981 21.73451723 T 1 -0.04764700 0.05648100 -0.07436500 -0.04764700 0.05648100 -0.07436500 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.59883584 4.88865067 18.62218528 T 1 0.04067300 0.00919500 0.00468600 0.04067300 0.00919500 0.00468600 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80510479 2.34349943 18.71582561 T 1 0.00242100 -0.00015700 -0.00016200 0.00242100 -0.00015700 -0.00016200 -Ge 4.76281647 10.22416911 21.76044796 T 1 -0.02881900 0.06485600 0.01716500 -0.02881900 0.06485600 0.01716500 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.94725213 8.58703710 21.82187351 T 1 -0.02105300 0.00003100 0.01913200 -0.02105300 0.00003100 0.01913200 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99277392 3.50494858 19.12464204 T 1 -0.00972700 0.08353200 -0.04059000 -0.00972700 0.08353200 -0.04059000 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.93996241 6.27789143 20.27537125 T 1 -0.00959100 -0.00668800 -0.00505900 -0.00959100 -0.00668800 -0.00505900 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.69387370 6.23720724 20.18467751 T 1 0.03514800 0.00570000 -0.08572900 0.03514800 0.00570000 -0.08572900 -Zn 6.38876357 1.01900106 17.14758021 T 1 -0.00301700 0.00083300 0.00186300 -0.00301700 0.00083300 0.00186300 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.56557536 1.08508500 17.07065708 T 1 -0.01492700 -0.00142200 0.00456600 -0.01492700 -0.00142200 0.00456600 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.25979845 7.72322131 21.66505257 T 1 -0.01536200 -0.01131500 -0.00435000 -0.01536200 -0.01131500 -0.00435000 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.32429790 4.91490015 18.64843949 T 1 0.02390100 -0.00697500 -0.02473600 0.02390100 -0.00697500 -0.02473600 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.20402759 2.34946683 18.60664776 T 1 -0.01370700 0.00694200 -0.00574400 -0.01370700 0.00694200 -0.00574400 -Ge 11.18770763 10.24765699 21.75902507 T 1 -0.01338500 -0.01549600 0.00461700 -0.01338500 -0.01549600 0.00461700 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.95761318 5.30123846 20.79207947 T 2 0.03852000 -0.03052200 -0.05872700 0.03852000 -0.03052200 -0.05872700 -O 7.38024029 6.16622887 21.75436058 T 2 0.23496200 -0.07697200 0.06600700 0.23496200 -0.07697200 0.06600700 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.14207726 energy=-209.14207726 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.32687412 9.14764773 21.70777455 T 1 -0.01232000 -0.00608500 -0.00350900 -0.01232000 -0.00608500 -0.00350900 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.57915594 3.50628829 18.65815521 T 1 -0.00346100 -0.01338400 0.00459500 -0.00346100 -0.01338400 0.00459500 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.29304607 6.24544095 19.84587274 T 1 -0.16590300 0.21142600 0.08147300 -0.16590300 0.21142600 0.08147300 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.03218010 6.27769399 20.28574726 T 1 -0.02461900 -0.00810100 -0.00978600 -0.02461900 -0.00810100 -0.00978600 -Zn 12.81418782 1.04907671 17.04257107 T 1 -0.02185800 0.02370100 -0.01472200 -0.02185800 0.02370100 -0.01472200 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24037179 0.97270609 17.15798766 T 1 -0.00102500 0.00622700 -0.01980300 -0.00102500 0.00622700 -0.01980300 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.66107934 7.69627829 21.78734653 T 1 -0.16604300 0.12196800 -0.12098300 -0.16604300 0.12196800 -0.12098300 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.57157391 4.88420742 18.62239937 T 1 0.00585600 -0.02428200 0.00399000 0.00585600 -0.02428200 0.00399000 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80219363 2.34223627 18.71953960 T 1 0.01088300 -0.01649200 0.01314100 0.01088300 -0.01649200 0.01314100 -Ge 4.78105381 10.17438155 21.74295796 T 1 -0.04260600 0.09287500 0.03511600 -0.04260600 0.09287500 0.03511600 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.95603151 8.58402503 21.81233586 T 1 -0.05186000 0.02382100 0.00123200 -0.05186000 0.02382100 0.00123200 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99728404 3.44598333 19.16846717 T 1 -0.00741400 0.12891400 0.01808300 -0.00741400 0.12891400 0.01808300 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.94208562 6.28039390 20.27824158 T 1 -0.01072300 -0.00328400 -0.00391100 -0.01072300 -0.00328400 -0.00391100 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.66893718 6.23383217 20.24098577 T 1 0.03254700 -0.01309700 -0.08175600 0.03254700 -0.01309700 -0.08175600 -Zn 6.38783005 1.01777097 17.14501152 T 1 0.00409900 0.00734300 0.00257700 0.00409900 0.00734300 0.00257700 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.57349791 1.09029549 17.06855982 T 1 -0.01393400 -0.00344300 0.00181400 -0.01393400 -0.00344300 0.00181400 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.26980714 7.73278148 21.67139324 T 1 -0.02423200 -0.01548000 0.00481200 -0.02423200 -0.01548000 0.00481200 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.30470392 4.92238587 18.67042063 T 1 0.01443700 -0.00453300 -0.01686800 0.01443700 -0.00453300 -0.01686800 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.21119894 2.34550904 18.61056174 T 1 -0.01669700 0.00681000 -0.00350600 -0.01669700 0.00681000 -0.00350600 -Ge 11.19720359 10.25737198 21.75497514 T 1 -0.03220200 -0.01868800 0.01426500 -0.03220200 -0.01868800 0.01426500 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.92150282 5.31581940 20.82745374 T 2 -0.01849200 -0.03302200 0.01224400 -0.01849200 -0.03302200 0.01224400 -O 7.20909544 6.21990305 21.71092418 T 2 0.58653000 -0.33068100 0.01574000 0.58653000 -0.33068100 0.01574000 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-208.79552724 energy=-208.79552724 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.33036196 9.14918695 21.70802360 T 1 -0.00870600 -0.00206700 -0.00455000 -0.00870600 -0.00206700 -0.00455000 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.58098777 3.51143008 18.65692932 T 1 -0.00751900 -0.00373500 0.00309300 -0.00751900 -0.00373500 0.00309300 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.34904792 6.17550642 19.82200289 T 1 -0.26385900 0.19834800 -0.17129100 -0.26385900 0.19834800 -0.17129100 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.03960716 6.28091676 20.28954523 T 1 -0.01151700 0.01170700 0.00385500 -0.01151700 0.01170700 0.00385500 -Zn 12.82113004 1.04171481 17.04684845 T 1 -0.01251400 0.03408600 -0.02131800 -0.01251400 0.03408600 -0.02131800 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24101525 0.97105271 17.16518681 T 1 -0.00978000 0.00397600 -0.01453500 -0.00978000 0.00397600 -0.01453500 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.71434433 7.65653196 21.82719683 T 1 -0.30109600 0.20071500 -0.07341900 -0.30109600 0.20071500 -0.07341900 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.57071156 4.89452127 18.62209441 T 1 -0.02199900 -0.03819300 -0.00663800 -0.02199900 -0.03819300 -0.00663800 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.79851136 2.34819873 18.71572174 T 1 0.01577500 -0.00833900 0.01773000 0.01577500 -0.00833900 0.01773000 -Ge 4.79527701 10.14375642 21.73412414 T 1 -0.03141300 0.02512800 0.01926400 -0.03141300 0.02512800 0.01926400 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.97203970 8.57546778 21.81137760 T 1 -0.02430200 0.02950400 -0.01207700 -0.02430200 0.02950400 -0.01207700 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99967503 3.40345617 19.16152636 T 1 -0.01402100 0.13121300 0.06446300 -0.01402100 0.13121300 0.06446300 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.94544331 6.28249580 20.27999317 T 1 0.00096700 -0.00928200 -0.00099200 0.00096700 -0.00928200 -0.00099200 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.65821891 6.23641020 20.26504532 T 1 0.00758900 0.02917800 -0.02373400 0.00758900 0.02917800 -0.02373400 -Zn 6.38627002 1.01516279 17.14373548 T 1 0.00481900 0.00652300 0.00368300 0.00481900 0.00652300 0.00368300 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.57897050 1.09066997 17.06655793 T 1 -0.00657000 0.00788100 -0.00079400 -0.00657000 0.00788100 -0.00079400 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.27874809 7.73857216 21.67021417 T 1 -0.01198200 -0.00833200 0.01253300 -0.01198200 -0.00833200 0.01253300 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.29912260 4.92407699 18.67447337 T 1 -0.01307000 0.00704100 0.02186700 -0.01307000 0.00704100 0.02186700 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.21792262 2.34377010 18.61173922 T 1 -0.01613900 -0.00542300 -0.00015400 -0.01613900 -0.00542300 -0.00015400 -Ge 11.20729938 10.26248362 21.75091456 T 1 -0.02713200 -0.01303300 0.01070600 -0.02713200 -0.01303300 0.01070600 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.93208397 5.32871955 20.82544088 T 2 -0.48192500 0.37037100 0.51140800 -0.48192500 0.37037100 0.51140800 -O 7.01503035 6.32991004 21.71233870 T 2 1.23980500 -0.90921600 -0.36518800 1.23980500 -0.90921600 -0.36518800 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-208.53447376 energy=-208.53447376 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.33158924 9.14911595 21.70841268 T 1 0.00074400 0.00075900 0.00097300 0.00074400 0.00075900 0.00097300 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.58170172 3.51198653 18.65667897 T 1 -0.00127700 0.00115800 -0.00018400 -0.00127700 0.00115800 -0.00018400 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.37963984 6.15275448 19.84011182 T 1 0.00624500 -0.00691200 0.00728800 0.00624500 -0.00691200 0.00728800 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.04147809 6.28005184 20.28925288 T 1 0.00172500 -0.00109300 -0.00191400 0.00172500 -0.00109300 -0.00191400 -Zn 12.82181012 1.03797035 17.04941779 T 1 -0.00015100 -0.00261200 0.00285600 -0.00015100 -0.00261200 0.00285600 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24196635 0.97019401 17.16626297 T 1 -0.00077600 -0.00183200 0.00185100 -0.00077600 -0.00183200 0.00185100 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.74884497 7.63310513 21.83584360 T 1 0.00187000 -0.00022800 0.00215800 0.00187000 -0.00022800 0.00215800 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.57344581 4.89844125 18.62301230 T 1 0.00424200 0.00199400 0.00551500 0.00424200 0.00199400 0.00551500 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.79669056 2.35014992 18.71340358 T 1 0.00005600 -0.00031400 -0.00072800 0.00005600 -0.00031400 -0.00072800 -Ge 4.79866229 10.14102445 21.73133563 T 1 -0.00004100 -0.00163900 0.00012100 -0.00004100 -0.00163900 0.00012100 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.97519901 8.57099190 21.81366720 T 1 0.00483300 0.00674300 0.00101200 0.00483300 0.00674300 0.00101200 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 8.00187080 3.39054639 19.15531276 T 1 0.00030600 -0.00519700 0.00356600 0.00030600 -0.00519700 0.00356600 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.94573594 6.28311556 20.28018171 T 1 -0.00032800 0.00014300 0.00051300 -0.00032800 0.00014300 0.00051300 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.65861586 6.23402195 20.26701604 T 1 0.00306900 -0.00215400 -0.00077400 0.00306900 -0.00215400 -0.00077400 -Zn 6.38548943 1.01426053 17.14305435 T 1 0.00071200 0.00020800 0.00037400 0.00071200 0.00020800 0.00037400 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.57937725 1.09024278 17.06663082 T 1 0.00245500 0.00023300 0.00259100 0.00245500 0.00023300 0.00259100 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.28028067 7.73953404 21.66885690 T 1 0.00058900 0.00120400 0.00034800 0.00058900 0.00120400 0.00034800 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.30087899 4.92300118 18.67189250 T 1 0.00139200 -0.00060400 -0.00012500 0.00139200 -0.00060400 -0.00012500 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.21950753 2.34431441 18.61144944 T 1 -0.00124600 -0.00052700 -0.00189400 -0.00124600 -0.00052700 -0.00189400 -Ge 11.20982898 10.26458473 21.74988409 T 1 -0.00054200 -0.00188300 -0.00036900 -0.00054200 -0.00188300 -0.00036900 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 7.99111300 5.28185737 20.76399889 T 2 -0.01089200 0.00450800 0.00352100 -0.01089200 0.00450800 0.00352100 -O 6.87041461 6.43530743 21.75796725 T 2 -0.01559600 0.00172600 -0.01559500 -0.01559600 0.00172600 -0.01559500 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-209.26782309 energy=-209.26782309 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.33722183 9.15101688 21.70935952 T 1 0.04846400 0.01432300 0.00879800 0.04846400 0.01432300 0.00879800 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.58361701 3.51174692 18.65601832 T 1 0.01434700 -0.00348000 -0.00590500 0.01434700 -0.00348000 -0.00590500 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.43036363 6.11751061 19.88315528 T 1 0.43752500 -0.30421400 0.36113900 0.43752500 -0.30421400 0.36113900 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.04307073 6.27107875 20.28509822 T 1 0.01513200 -0.07803400 -0.03339500 0.01513200 -0.07803400 -0.03339500 -Zn 12.82103664 1.02936462 17.05265230 T 1 -0.01103900 -0.07147400 0.02769100 -0.01103900 -0.07147400 0.02769100 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.24575938 0.96731299 17.16833385 T 1 0.02817400 -0.02843100 0.01565800 0.02817400 -0.02843100 0.01565800 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80891327 7.58720664 21.84479353 T 1 0.49502200 -0.37787200 0.06017000 0.49502200 -0.37787200 0.06017000 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.58051117 4.90290013 18.62543929 T 1 0.06058900 0.03852600 0.02155800 0.06058900 0.03852600 0.02155800 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.79274904 2.35270188 18.70853012 T 1 -0.03203100 0.02495300 -0.03994200 -0.03203100 0.02495300 -0.03994200 -Ge 4.80489990 10.14003488 21.73113882 T 1 0.04694200 -0.00509500 -0.00171100 0.04694200 -0.00509500 -0.00171100 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.97955054 8.56725276 21.81146204 T 1 0.04717900 -0.02089600 -0.01490100 0.04717900 -0.02089600 -0.01490100 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 8.01066858 3.37275824 19.14855831 T 1 0.07393200 -0.14108600 -0.04904300 0.07393200 -0.14108600 -0.04904300 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.94331647 6.28465461 20.28032230 T 1 -0.01980000 0.01204500 0.00264100 -0.01980000 0.01204500 0.00264100 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.65419173 6.22234587 20.26977228 T 1 -0.03160500 -0.09700100 0.01682500 -0.03160500 -0.09700100 0.01682500 -Zn 6.38372479 1.01358701 17.14151216 T 1 -0.01321700 -0.00644900 -0.01294800 -0.01321700 -0.00644900 -0.01294800 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.58036007 1.09048084 17.06779587 T 1 0.00986800 0.00183500 0.01237100 0.00986800 0.00183500 0.01237100 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.28217669 7.73906172 21.66667259 T 1 0.01346700 -0.00309300 -0.01875700 0.01346700 -0.00309300 -0.01875700 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.31067591 4.92061721 18.66059777 T 1 0.08211600 -0.01799100 -0.09643900 0.08211600 -0.01799100 -0.09643900 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.22393663 2.34778650 18.61428481 T 1 0.03614400 0.02902400 0.02238800 0.03614400 0.02902400 0.02238800 -Ge 11.21305977 10.26442792 21.75047683 T 1 0.02329000 0.00164900 0.00656600 0.02329000 0.00164900 0.00656600 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.06405382 5.22110427 20.66389655 T 2 0.59869200 -0.51363500 -0.83872400 0.59869200 -0.51363500 -0.83872400 -O 6.61917147 6.62317733 21.82348281 T 2 -2.08714700 1.54989900 0.55728600 -2.08714700 1.54989900 0.55728600 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-210.18288007 energy=-210.18288007 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.35186435 9.14872209 21.71065672 T 1 0.04182200 -0.00337100 0.00197900 0.04182200 -0.00337100 0.00197900 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.59398606 3.50640738 18.65379621 T 1 0.02852400 -0.01342900 -0.00741100 0.02852400 -0.01342900 -0.00741100 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.51015361 6.04422668 19.99491582 T 1 0.22322100 -0.21014800 0.33699500 0.22322100 -0.21014800 0.33699500 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.03045734 6.24817764 20.26778825 T 1 -0.04000300 -0.06637800 -0.05131100 -0.04000300 -0.06637800 -0.05131100 -Zn 12.81954808 1.01348679 17.06241223 T 1 -0.00302200 -0.04756100 0.03076000 -0.00302200 -0.04756100 0.03076000 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.25658700 0.96443971 17.16836809 T 1 0.03497600 -0.00970900 0.00059100 0.03497600 -0.00970900 0.00059100 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.69262490 7.63410909 21.85624312 T 1 -0.34902600 0.14211900 0.04189300 -0.34902600 0.14211900 0.04189300 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.61306040 4.92165826 18.63647720 T 1 0.09974800 0.05821400 0.03577400 0.09974800 0.05821400 0.03577400 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.78834099 2.36400051 18.70236242 T 1 -0.01323200 0.03346200 -0.01502300 -0.01323200 0.03346200 -0.01502300 -Ge 4.80324943 10.17019230 21.72490858 T 1 -0.00206700 0.08771600 -0.01895700 -0.00206700 0.08771600 -0.01895700 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.98183754 8.57881613 21.80264778 T 1 0.00558600 0.02331900 -0.02890200 0.00558600 0.02331900 -0.02890200 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 8.03685962 3.30481176 19.10903190 T 1 0.08297000 -0.19811900 -0.11409700 0.08297000 -0.19811900 -0.11409700 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.93799667 6.28452506 20.27679364 T 1 -0.01548400 0.00030800 -0.01043900 -0.01548400 0.00030800 -0.01043900 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.67312989 6.21194263 20.26760955 T 1 0.06218700 -0.03108800 -0.00632100 0.06218700 -0.03108800 -0.00632100 -Zn 6.37499341 1.01109927 17.13790967 T 1 -0.02462400 -0.00856000 -0.01329900 -0.02462400 -0.00856000 -0.01329900 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.58877060 1.08754269 17.06646209 T 1 0.02848300 -0.00915900 -0.00594900 0.02848300 -0.00915900 -0.00594900 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.28301910 7.73879913 21.66394095 T 1 0.00675300 0.00011500 -0.00577700 0.00675300 0.00011500 -0.00577700 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.33602187 4.91848511 18.62896932 T 1 0.07662200 -0.00520600 -0.09046300 0.07662200 -0.00520600 -0.09046300 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.23594185 2.35631826 18.61750276 T 1 0.03921700 0.02489300 0.00925900 0.03921700 0.02489300 0.00925900 -Ge 11.21585761 10.26432093 21.75196729 T 1 0.00841500 0.00092000 0.00583900 0.00841500 0.00092000 0.00583900 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.14342615 5.13822923 20.56105171 T 2 0.23921900 -0.25742400 -0.31444500 0.23921900 -0.25742400 -0.31444500 -O 6.37075027 6.83413199 21.88938818 T 2 -0.73931700 0.62198800 0.18422500 -0.73931700 0.62198800 0.18422500 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-210.55420147 energy=-210.55420147 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 14.34236757 9.15328408 21.70940757 T 1 -0.01039000 0.00066200 0.00062900 -0.01039000 0.00066200 0.00062900 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 1.61461081 3.48710363 18.65331027 T 1 0.01856900 -0.01539600 -0.00060000 0.01856900 -0.01539600 -0.00060000 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.55003486 5.95277649 20.19450446 T 1 0.03536600 -0.07868200 0.17397300 0.03536600 -0.07868200 0.17397300 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 2.99103488 6.22608920 20.23863022 T 1 -0.03474900 -0.01914700 -0.02251300 -0.03474900 -0.01914700 -0.02251300 -Zn 12.79859464 1.02163940 17.05773822 T 1 -0.02273400 0.00765800 -0.00510500 -0.02273400 0.00765800 -0.00510500 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 3.27792473 0.98544297 17.14841523 T 1 0.01709300 0.01878800 -0.01642200 0.01709300 0.01878800 -0.01642200 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.48891755 7.76225123 21.86861756 T 1 -0.16279600 0.10388000 0.00934800 -0.16279600 0.10388000 0.00934800 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.66727184 4.95751988 18.66481055 T 1 0.04636300 0.03125400 0.02202800 0.04636300 0.03125400 0.02202800 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.79552206 2.39127552 18.69735963 T 1 0.00469000 0.02523900 -0.00677400 0.00469000 0.02523900 -0.00677400 -Ge 4.77552705 10.27140277 21.70594711 T 1 -0.02607100 0.08522000 -0.01791900 -0.02607100 0.08522000 -0.01791900 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.94863721 8.62434609 21.78296594 T 1 -0.03020000 0.04436700 -0.01485100 -0.03020000 0.04436700 -0.01485100 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 8.06893553 3.24248413 19.04737051 T 1 0.02424200 -0.06463500 -0.04449100 0.02424200 -0.06463500 -0.04449100 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 12.93077532 6.27838463 20.27049123 T 1 -0.00751500 -0.00539500 -0.00362700 -0.00751500 -0.00539500 -0.00362700 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.69083051 6.19892497 20.26829939 T 1 0.01414500 -0.00705000 -0.00203200 0.01414500 -0.00705000 -0.00203200 -Zn 6.36200282 1.01092391 17.13159572 T 1 -0.01415200 0.00109100 -0.00498500 -0.01415200 0.00109100 -0.00498500 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 9.61038767 1.07913726 17.05385967 T 1 0.01657300 -0.00527600 -0.01034100 0.01657300 -0.00527600 -0.01034100 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.27517125 7.74406304 21.66330051 T 1 -0.00843400 0.00556000 -0.00041200 -0.00843400 0.00556000 -0.00041200 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.36174798 4.92266172 18.59797026 T 1 0.02094800 0.00118100 -0.02457500 0.02094800 0.00118100 -0.02457500 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 11.24799431 2.37183648 18.61884096 T 1 0.01226800 0.01261400 0.00151400 0.01226800 0.01261400 0.00151400 -Ge 11.21453987 10.26907294 21.74795131 T 1 -0.00269500 0.00268300 -0.00243900 -0.00269500 0.00268300 -0.00243900 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 8.21103028 5.04852675 20.52916530 T 2 0.06370100 -0.07989100 -0.03124600 0.06370100 -0.07989100 -0.03124600 -O 6.18415372 7.02553981 21.88952800 T 2 -0.17306400 0.17367100 0.00675500 -0.17306400 0.17367100 0.00675500 -82 -Lattice="12.781599044799805 0.0 -2.0554378901363078e-15 3.195399761199951 10.758313179016113 3.195399761199951 0.0 0.0 38.34479522705078" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-210.65713782 energy=-210.65713782 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-210.65420848 pbc="T T T" -Sr 14.38984418 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00725900 -0.00207900 0.07711200 0.00000000 -Sr 4.80364490 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 0.00468500 0.06822800 0.09853000 0.00000000 -Sr 1.60824513 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00978600 -0.07325400 0.17945500 0.00000000 -Sr 4.80364490 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.01314800 0.21536100 0.15509200 0.00000000 -Zn 3.20594478 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.12254400 -0.23929800 -0.04641500 0.00000000 -Zn 6.40134454 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.02268400 -0.05444900 0.01415000 0.00000000 -Zn 6.40134454 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.13467900 -0.25529500 -0.07177300 0.00000000 -Zn 3.20594478 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01919600 -0.07755200 0.02814800 0.00000000 -Zn 12.79214430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.01119000 -0.05265100 0.00317800 0.00000000 -Zn 3.20594478 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.02333000 0.02960900 0.10907800 0.00000000 -Zn 3.20594478 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.00511300 -0.05140100 -0.01485000 0.00000000 -Zn 12.79214430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.04485700 0.05120800 0.08102600 0.00000000 -Ge 14.38984418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00467000 0.14154200 -0.40111100 0.00000000 -Ge 4.80364490 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00429500 0.04328700 -0.14060200 0.00000000 -Ge 1.60824513 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.00062600 0.37226500 0.09319800 0.00000000 -Ge 4.80364490 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.02858000 0.03955700 0.07812500 0.00000000 -Ge 1.60824513 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00738700 0.44859300 -0.08769600 0.00000000 -Ge 4.80364490 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00463900 0.07901500 -0.05088500 0.00000000 -Ge 4.80364490 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 -0.01132600 -0.00867000 0.02730600 0.00000000 -Ge 7.99904466 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00640300 -0.16822600 -0.17038300 0.00000000 -Sr 14.27067378 9.19904169 21.71108016 T 1 0.00048800 0.00140700 0.00006600 0.00048800 0.00140700 0.00006600 0.00000000 -Sr 4.80364490 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.05034000 -0.14973400 -0.24999600 0.00000000 -Sr 1.61035936 3.48713633 18.66880323 T 1 0.00456100 0.00129000 -0.00390800 0.00456100 0.00129000 -0.00390800 0.00000000 -Sr 4.80364490 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.03131100 -0.14091200 0.15800400 0.00000000 -Zn 3.20594478 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.00015800 -0.07972900 0.16033000 0.00000000 -Zn 6.55509365 5.88817852 20.51843497 T 1 -0.00047200 -0.02260400 0.00867200 -0.00047200 -0.02260400 0.00867200 0.00000000 -Zn 6.40134454 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.00045900 -0.01353500 0.26520200 0.00000000 -Zn 2.96587053 6.26471371 20.26177447 T 1 -0.00721000 -0.00555900 0.00023700 -0.00721000 -0.00555900 0.00023700 0.00000000 -Zn 12.73031850 1.07942388 17.02750830 T 1 0.01178800 0.00253700 0.00993800 0.01178800 0.00253700 0.00993800 0.00000000 -Zn 3.20594478 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.02733200 0.01201100 0.07928900 0.00000000 -Zn 3.28918999 1.06302406 17.09183796 T 1 0.00274500 -0.00618100 0.00234800 0.00274500 -0.00618100 0.00234800 0.00000000 -Zn 12.79214430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.00040200 0.00412100 0.04877500 0.00000000 -Ge 14.38984418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 -0.01555400 0.31653000 -0.26398300 0.00000000 -Ge 4.38479564 7.95185878 21.87509321 T 1 -0.02609500 0.01801900 0.01638500 -0.02609500 0.01801900 0.01638500 0.00000000 -Ge 1.60824513 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.02525500 -0.15385100 0.02872100 0.00000000 -Ge 4.71805029 5.01650536 18.72305010 T 1 0.00095000 0.00823000 -0.00228600 0.00095000 0.00823000 -0.00228600 0.00000000 -Ge 1.60824513 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.04445000 -0.04402100 -0.01318700 0.00000000 -Ge 4.79019064 2.44035615 18.69453743 T 1 0.00532600 0.00213800 -0.00538900 0.00532600 0.00213800 -0.00538900 0.00000000 -Ge 4.73275119 10.44226605 21.67985216 T 1 -0.01626900 0.00039500 0.00351000 -0.01626900 0.00039500 0.00351000 0.00000000 -Ge 7.99904466 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 0.02026500 -0.11480000 -0.27069700 0.00000000 -Sr 7.99904466 9.13821507 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00045600 0.01175500 0.11865300 0.00000000 -Sr 11.19444394 9.13821507 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.00336600 0.07091900 0.09811900 0.00000000 -Sr 7.99904418 3.75905848 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00273800 -0.09929900 0.15800500 0.00000000 -Sr 11.19444442 3.75905848 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00981800 0.19632100 0.15227900 0.00000000 -Zn 9.59674430 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.13913700 -0.23614100 -0.06289500 0.00000000 -Zn 12.79214358 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.01783200 -0.04263200 0.04331300 0.00000000 -Zn 12.79214358 6.44863701 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.13096900 -0.23244600 -0.04473400 0.00000000 -Zn 9.59674430 6.44863701 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01345500 -0.04797100 0.02541000 0.00000000 -Zn 6.40134454 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 0.00826900 -0.04952800 -0.00042900 0.00000000 -Zn 9.59674430 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 0.04111400 0.04592700 0.08968300 0.00000000 -Zn 9.59674430 1.06948018 10.64622283 F 0 0.00000000 0.00000000 0.00000000 -0.01786900 -0.04835000 0.00474200 0.00000000 -Zn 6.40134454 1.06948018 7.45082259 F 0 0.00000000 0.00000000 0.00000000 -0.04391500 0.04058300 0.09231600 0.00000000 -Ge 7.99904418 7.83942986 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.02050000 0.13630900 -0.38242900 0.00000000 -Ge 11.19444442 7.83942986 15.43932319 F 0 0.00000000 0.00000000 0.00000000 0.08970800 0.03661900 -0.15867900 0.00000000 -Ge 7.99904418 5.05784464 9.04852271 F 0 0.00000000 0.00000000 0.00000000 -0.00215600 0.39143800 0.09494200 0.00000000 -Ge 11.19444442 5.05784464 12.24392295 F 0 0.00000000 0.00000000 0.00000000 0.00740700 0.02889200 0.08672500 0.00000000 -Ge 7.99904418 2.46027279 9.04852271 F 0 0.00000000 0.00000000 0.00000000 0.03581000 0.43296600 -0.10091900 0.00000000 -Ge 11.19444442 2.46027279 12.24392295 F 0 0.00000000 0.00000000 0.00000000 -0.00494400 0.07353000 -0.04676900 0.00000000 -Ge 11.19444394 10.43700087 15.43932271 F 0 0.00000000 0.00000000 0.00000000 0.00652200 -0.00635700 -0.00042600 0.00000000 -Ge 14.38984418 10.43700087 12.24392247 F 0 0.00000000 0.00000000 0.00000000 -0.01083200 -0.19550700 -0.17372500 0.00000000 -Sr 7.88939856 8.86745966 21.74473765 T 1 -0.01262100 -0.00842600 0.01141300 -0.01262100 -0.00842600 0.01141300 0.00000000 -Sr 11.19444394 9.13821507 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.10561000 -0.12902000 -0.29788700 0.00000000 -Sr 8.05738947 3.29839080 18.96298795 T 1 -0.00702000 -0.00051400 0.00918500 -0.00702000 -0.00051400 0.00918500 0.00000000 -Sr 11.19444442 3.75905848 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00123100 -0.07502000 0.07254300 0.00000000 -Zn 9.59674430 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 -0.02843600 -0.01175300 0.24586400 0.00000000 -Zn 12.91438544 6.28849150 20.28674536 T 1 -0.00611400 0.01269300 0.00025600 -0.00611400 0.01269300 0.00025600 0.00000000 -Zn 12.79214358 6.44863701 17.03702140 F 0 0.00000000 0.00000000 0.00000000 0.07212700 -0.06341400 0.07403300 0.00000000 -Zn 9.60139080 6.22046144 20.36337743 T 1 -0.00535100 -0.02101900 0.00158100 -0.00535100 -0.02101900 0.00158100 0.00000000 -Zn 6.33991438 1.05102661 17.11618050 T 1 -0.00551000 -0.00465800 0.00080200 -0.00551000 -0.00465800 0.00080200 0.00000000 -Zn 9.59674430 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 0.01182100 -0.01576300 0.06002600 0.00000000 -Zn 9.62297513 1.09972464 17.04441474 T 1 0.00234500 -0.00670700 0.01496400 0.00234500 -0.00670700 0.01496400 0.00000000 -Zn 6.40134454 1.06948018 13.84162307 F 0 0.00000000 0.00000000 0.00000000 -0.01831500 0.01935100 0.08486400 0.00000000 -Ge 7.99904418 7.83942986 18.63472152 F 0 0.00000000 0.00000000 0.00000000 0.04639900 -0.03081000 -0.18609300 0.00000000 -Ge 11.22639548 7.77505476 21.66787421 T 1 -0.00043900 -0.00721100 0.00263800 -0.00043900 -0.00721100 0.00263800 0.00000000 -Ge 7.99904418 5.05784464 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.00010900 -0.23054900 0.21749500 0.00000000 -Ge 11.33296025 4.96815596 18.60980886 T 1 -0.00362200 -0.00308600 -0.00292200 -0.00362200 -0.00308600 -0.00292200 0.00000000 -Ge 7.99904418 2.46027279 15.43932319 F 0 0.00000000 0.00000000 0.00000000 -0.04969900 0.03181900 0.06163600 0.00000000 -Ge 11.23419487 2.41641742 18.63690252 T 1 -0.01049000 -0.00369000 -0.00157600 -0.01049000 -0.00369000 -0.00157600 0.00000000 -Ge 11.18386022 10.30305400 21.72548583 T 1 -0.01034900 -0.00988700 -0.00048800 -0.01034900 -0.00988700 -0.00048800 0.00000000 -Ge 14.38984418 10.43700087 18.63472295 F 0 0.00000000 0.00000000 0.00000000 -0.11986300 -0.08590600 -0.30201700 0.00000000 -N 8.20817716 4.95605603 20.61180561 T 2 -0.00103600 0.00089100 0.01046300 -0.00103600 0.00089100 0.01046300 0.00000000 -O 6.10553770 7.25906280 21.89930489 T 2 0.01299000 -0.00588800 -0.00267500 0.01299000 -0.00588800 -0.00267500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_281_2644_33_200-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_281_2644_33_200-4.xyz deleted file mode 100644 index 286a42ddb..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_281_2644_33_200-4.xyz +++ /dev/null @@ -1,550 +0,0 @@ -53 -Lattice="7.432009696960449 -4.0941581027508943e-16 -3.3431336879730225 -4.380740642547607 13.272353172302246 0.19381478428840637 -0.0 4.865518608805153e-15 39.729976654052734" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-363.69610649 energy=-363.69610649 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-363.69477877 pbc="T T T" -Zr 1.33042908 4.89310470 16.71923309 T 1 -0.00257300 0.01081500 0.01929300 -0.00257300 0.01081500 0.01929300 0.00000000 -Zr -0.19912523 9.30078602 13.49111737 F 0 0.00000000 0.00000000 0.00000000 -0.23419700 0.18240300 0.30856300 0.00000000 -Zr 2.72136855 0.45255041 10.05107723 F 0 0.00000000 0.00000000 0.00000000 0.48948800 -0.33701300 0.34703400 0.00000000 -Zr 5.51125969 2.65419949 16.61602093 T 1 0.00430600 0.00734200 0.00372100 0.00430600 0.00734200 0.00372100 0.00000000 -Zr 4.19096732 7.08872700 13.46787061 F 0 0.00000000 0.00000000 0.00000000 -0.11901200 -0.26808700 -0.58705000 0.00000000 -Zr 2.73072028 11.51284456 10.22164430 F 0 0.00000000 0.00000000 0.00000000 0.23347400 0.09631400 -0.19390800 0.00000000 -Zr -1.29981536 12.63555288 13.56477918 F 0 0.00000000 0.00000000 0.00000000 -0.09668500 -0.11718600 -0.01247500 0.00000000 -Zr 1.62067842 3.78731728 10.12473764 F 0 0.00000000 0.00000000 0.00000000 0.62673700 0.14060200 0.46588500 0.00000000 -Zr 0.18226691 8.21273795 16.86759518 T 1 -0.01325900 0.00155900 -0.01292700 -0.01325900 0.00155900 -0.01292700 0.00000000 -Zr 0.46478146 1.57525840 12.59623708 F 0 0.00000000 0.00000000 0.00000000 0.02990400 -0.21453700 -0.04807400 0.00000000 -Zr -0.87127390 6.08243935 18.76331310 T 1 0.00967600 0.00591200 0.00898000 0.00967600 0.00591200 0.00898000 0.00000000 -Zr -2.43737433 10.41106968 16.14906624 T 1 -0.00685100 0.00144400 -0.00956100 -0.00685100 0.00144400 -0.00956100 0.00000000 -Zr 5.29165721 3.75396037 13.39421071 F 0 0.00000000 0.00000000 0.00000000 0.26133100 -0.09384000 -0.12477600 0.00000000 -Zr 3.83141065 8.17807770 10.14798440 F 0 0.00000000 0.00000000 0.00000000 0.19900100 -0.06921400 -0.36062100 0.00000000 -Zr 2.28293651 12.76849316 16.62797923 T 1 0.01011300 0.00594700 -0.01460300 0.01011300 0.00594700 -0.01460300 0.00000000 -Zr 0.49126633 1.60625640 17.52279063 T 1 -0.00016500 0.00010700 0.00036200 -0.00016500 0.00010700 0.00036200 0.00000000 -Zr -0.98445547 5.96601915 14.26584424 F 0 0.00000000 0.00000000 0.00000000 -0.27992200 0.17734000 0.26869900 0.00000000 -Zr -2.44470227 10.39013720 11.01961888 F 0 0.00000000 0.00000000 0.00000000 0.24867100 -0.03988300 0.51231700 0.00000000 -Zr 2.70424843 2.29593289 15.05415334 F 0 0.00000000 0.00000000 0.00000000 0.10205200 -0.42901700 -0.29596700 0.00000000 -Zr 1.24400163 6.72005033 11.80792798 F 0 0.00000000 0.00000000 0.00000000 -0.52743900 -0.07005200 -0.28016600 0.00000000 -Zr -0.21624523 11.14416838 8.56170167 F 0 0.00000000 0.00000000 0.00000000 0.55457900 0.85505900 0.46672000 0.00000000 -Zr 2.01771688 11.88152075 13.52794828 F 0 0.00000000 0.00000000 0.00000000 -0.05372200 -0.12960800 0.17378000 0.00000000 -Zr 4.93821073 3.03328586 10.08790673 F 0 0.00000000 0.00000000 0.00000000 -0.21972700 -0.25792300 -0.33181100 0.00000000 -Zr 3.40693935 7.23771845 16.77422153 T 1 -0.00999200 0.00884800 0.02426100 -0.00999200 0.00884800 0.02426100 0.00000000 -Zr 5.66833401 0.82122660 11.71101986 F 0 0.00000000 0.00000000 0.00000000 -0.23460700 0.31292200 0.14412500 0.00000000 -Zr 4.20808721 5.24534464 8.46479405 F 0 0.00000000 0.00000000 0.00000000 -0.42945500 1.17968600 -0.02293700 0.00000000 -Zr 2.81672949 9.71100283 15.15015916 T 1 -0.00676900 0.00493500 -0.01424000 -0.00676900 0.00493500 -0.01424000 0.00000000 -Zr -0.89580376 13.26981738 16.98525999 T 1 0.00131000 0.00187400 -0.00124700 0.00131000 0.00187400 -0.00124700 0.00000000 -Zr 1.97412515 4.50799179 13.43104161 F 0 0.00000000 0.00000000 0.00000000 0.05914400 0.14203000 -0.07795700 0.00000000 -Zr 0.51387823 8.93210936 10.18481435 F 0 0.00000000 0.00000000 0.00000000 -0.17234300 0.07105800 -0.30532500 0.00000000 -Ge -0.05758813 3.15788436 14.98809423 F 0 0.00000000 0.00000000 0.00000000 0.01170800 0.01157600 0.04934500 0.00000000 -Ge -1.51783502 7.58200216 11.74186887 F 0 0.00000000 0.00000000 0.00000000 -0.18558600 0.20400500 0.03572600 0.00000000 -Ge -2.99076502 12.09394760 18.46703949 T 1 0.00543500 -0.00328100 -0.01206500 0.00543500 -0.00328100 -0.01206500 0.00000000 -Ge 5.21718550 0.94582510 14.56689297 F 0 0.00000000 0.00000000 0.00000000 -0.28031500 0.11888500 -0.23269300 0.00000000 -Ge 3.75693870 5.36994314 11.32066526 F 0 0.00000000 0.00000000 0.00000000 0.03617700 0.02405400 -0.36999900 0.00000000 -Ge 2.29669166 9.79406118 8.07443990 F 0 0.00000000 0.00000000 0.00000000 -0.33624000 -0.18423600 0.14983000 0.00000000 -Ge 3.06118423 2.62531927 17.86802236 T 1 0.00666300 0.00531900 -0.01152000 0.00666300 0.00531900 -0.01152000 0.00000000 -Ge 1.53233743 7.08872700 14.66379918 F 0 0.00000000 0.00000000 0.00000000 0.01214000 0.24511600 0.20413000 0.00000000 -Ge 0.07209045 11.51284456 11.41757382 F 0 0.00000000 0.00000000 0.00000000 -0.23415000 -0.01683300 -0.26694200 0.00000000 -Ge 3.97037293 4.84655482 15.55385934 T 1 -0.01309300 -0.01077800 -0.00719000 -0.01309300 -0.01077800 -0.00719000 0.00000000 -Ge 2.45950460 9.30078602 12.29518880 F 0 0.00000000 0.00000000 0.00000000 0.17486200 0.04152400 0.10521200 0.00000000 -Ge 5.37999845 0.45255041 8.85514770 F 0 0.00000000 0.00000000 0.00000000 -0.43339000 -0.55141000 0.03639500 0.00000000 -Ge 3.15539718 2.17133433 12.19828214 F 0 0.00000000 0.00000000 0.00000000 -0.10930300 -0.13292100 -0.17401300 0.00000000 -Ge 1.69515014 6.59545183 8.95205583 F 0 0.00000000 0.00000000 0.00000000 0.73365600 -0.50358800 0.33936500 0.00000000 -Ge 0.26905182 10.99764113 15.71440817 T 1 0.00618100 0.00673700 0.00743200 0.00618100 0.00673700 0.00743200 0.00000000 -Ge -3.38257957 13.23162889 15.31402768 F 0 0.00000000 0.00000000 0.00000000 0.27442900 -0.06002700 0.19733300 0.00000000 -Ge -0.46208584 4.38339305 11.87398709 F 0 0.00000000 0.00000000 0.00000000 -0.05581900 -0.36169800 -0.03997800 0.00000000 -Ge -1.93578678 8.69190899 18.67616313 T 1 -0.00536600 0.00049200 -0.00999400 -0.00536600 0.00049200 -0.00999400 0.00000000 -C 1.23729517 6.28223776 19.69097570 T 2 -0.01305700 0.00816000 -0.02305900 -0.01305700 0.00816000 -0.02305900 0.00000000 -C 1.52688518 6.64010858 18.28978690 T 2 0.00204300 -0.01085400 -0.04002800 0.00204300 -0.01085400 -0.04002800 0.00000000 -H 1.30851719 7.10907030 20.41931869 T 2 0.00175000 0.01745300 0.02596000 0.00175000 0.01745300 0.02596000 0.00000000 -H 1.68511049 5.34718329 20.06066373 T 2 -0.00351000 -0.01822600 -0.00269000 -0.00351000 -0.01822600 -0.00269000 0.00000000 -O 1.91452458 8.06401701 18.08949728 T 2 -0.01828500 -0.00930500 -0.01065300 -0.01828500 -0.00930500 -0.01065300 0.00000000 -53 -Lattice="7.432009696960449 -4.0941581027508943e-16 -3.3431336879730225 -4.380740642547607 13.272353172302246 0.19381478428840637 -0.0 4.865518608805153e-15 39.729976654052734" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-363.64989555 energy=-363.64989555 pbc="T T T" -Zr 1.33996129 4.89019061 16.71330609 T 1 -0.00020600 -0.00153400 -0.00005900 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DFT_energy=-363.91096148 energy=-363.91096148 pbc="T T T" -Zr 1.33885321 4.88688025 16.71337737 T 1 -0.00771600 -0.03037500 -0.00396700 -0.00771600 -0.03037500 -0.00396700 -Zr -0.19912523 9.30078602 13.49111737 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 2.72136855 0.45255041 10.05107723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 5.51680706 2.66595982 16.61467624 T 1 0.00002000 0.01391300 0.00357200 0.00002000 0.01391300 0.00357200 -Zr 4.19096732 7.08872700 13.46787061 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 2.73072028 11.51284456 10.22164430 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr -1.29981536 12.63555288 13.56477918 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 1.62067842 3.78731728 10.12473764 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.16969515 8.24041782 16.85585028 T 1 0.31739400 0.03859900 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4.01362572 4.62198377 26.51381059 T 2 0.01684700 0.00341400 -0.00555600 0.01684700 0.00341400 -0.00555600 -H 3.25858225 5.78206357 27.65393341 T 2 0.00315300 -0.01829000 0.01876400 0.00315300 -0.01829000 0.01876400 -40 -Lattice="10.29448127746582 0.0 5.943521499633789 -8.005462438617674e-16 13.073912620544434 7.9246954917907715 0.0 0.0 39.623477935791016" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-76.00682277 energy=-76.00682277 pbc="T T T" -Ca 3.88018334 1.35046005 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 5.02401459 11.15589428 23.01216674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 3.88018334 7.88741636 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.16784585 4.61893821 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 3.88018334 1.35046005 21.03099418 F 0 0.00000000 0.00000000 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7.9246954917907715 0.0 0.0 39.623477935791016" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-75.59546742 energy=-75.59546742 pbc="T T T" -Ca 3.88018334 1.35046005 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 5.02401459 11.15589428 23.01216674 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 3.88018334 7.88741636 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 6.16784585 4.61893821 17.06864524 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 3.88018334 1.35046005 21.03099418 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 5.02401459 11.15589428 26.97451568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ca 3.94682008 7.88796744 24.98481425 T 1 -0.00421500 -0.00783500 0.00322100 -0.00421500 -0.00783500 0.00322100 -Ca 6.16784585 4.61893821 21.03099418 F 0 0.00000000 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0.00000000 0.00312800 0.04989400 0.00756900 0.00000000 -Ca 1.59252083 11.15589428 21.03099418 F 0 0.00000000 0.00000000 0.00000000 -0.03168100 0.05462900 0.03890700 0.00000000 -Ca 0.44868958 7.88741636 19.04981971 F 0 0.00000000 0.00000000 0.00000000 0.02984100 -0.03833000 -0.11852500 0.00000000 -Ca 2.73635209 4.61893821 15.08747268 F 0 0.00000000 0.00000000 0.00000000 -0.06869500 -0.00048500 0.11411600 0.00000000 -Ca 0.44868958 1.35046005 19.04981971 F 0 0.00000000 0.00000000 0.00000000 0.00725900 0.03574000 0.01237200 0.00000000 -Ca 1.59252083 11.15589428 24.99334121 F 0 0.00000000 0.00000000 0.00000000 0.04900500 0.09929100 -0.06637700 0.00000000 -Ca 0.51538267 7.98418586 22.84243742 T 1 0.00499500 -0.00786200 -0.00221000 0.00499500 -0.00786200 -0.00221000 0.00000000 -Ca 2.73635209 4.61893821 19.04981971 F 0 0.00000000 0.00000000 0.00000000 0.01928300 -0.07567600 -0.05889100 0.00000000 -Ca 0.50470428 1.38308389 22.91014922 T 1 0.00707300 0.00296400 -0.00037700 0.00707300 0.00296400 -0.00037700 0.00000000 -Ca 1.57884592 11.19750830 28.93835495 T 1 -0.00015100 -0.00132800 -0.00034400 -0.00015100 -0.00132800 -0.00034400 0.00000000 -Ca 0.56276565 7.98814085 26.72470662 T 1 -0.01402200 0.00893800 -0.00161200 -0.01402200 0.00893800 -0.00161200 0.00000000 -Ca 2.73593517 4.61685439 22.92237822 T 1 0.00136900 0.00837700 0.00917100 0.00136900 0.00837700 0.00917100 0.00000000 -C 5.33930824 6.29021778 26.86432064 T 2 0.01765100 0.01766500 0.00317500 0.01765100 0.01766500 0.00317500 0.00000000 -C 4.87425836 5.27475654 27.46881019 T 2 0.00487600 0.01158100 0.00776600 0.00487600 0.01158100 0.00776600 0.00000000 -H 4.50784140 4.37507955 27.94248724 T 2 0.01513800 0.01384300 -0.01550800 0.01513800 0.01384300 -0.01550800 0.00000000 -H 2.55289377 7.17151200 26.92593459 T 2 0.02931500 -0.01230000 0.01926900 0.02931500 -0.01230000 0.01926900 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_400_6802_46_111-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_400_6802_46_111-1.xyz deleted file mode 100644 index 5f5b7a976..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_400_6802_46_111-1.xyz +++ /dev/null @@ -1,520 +0,0 @@ -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-406.2338344 energy=-406.2338344 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-406.22785158 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 -0.02507800 0.04394800 -0.13637100 0.00000000 -Zr 3.62968573 3.01360292 14.36342975 T 1 -0.01963800 -0.02094000 -0.01209800 -0.01963800 -0.02094000 -0.01209800 0.00000000 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.02490200 -0.04657500 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2.15651380 5.20014102 15.45787000 T 1 -0.01240800 0.01306900 -0.00264700 -0.01240800 0.01306900 -0.00264700 0.00000000 -V 2.04267822 0.60396084 15.50372431 T 1 -0.01752500 0.00645400 -0.00443100 -0.01752500 0.00645400 -0.00443100 0.00000000 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 -0.00177300 -0.22191500 0.71391600 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.04143900 -0.01661400 -0.01343900 0.00000000 -V 6.17508108 1.63370855 14.32047639 T 1 -0.02472600 -0.02826900 0.01056300 -0.02472600 -0.02826900 0.01056300 0.00000000 -V 6.21103084 8.58903385 15.50554852 T 1 0.01201900 0.00326500 -0.01961400 0.01201900 0.00326500 -0.01961400 0.00000000 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00543800 0.22338900 0.71245500 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.10075700 -0.01530400 -0.17247100 0.00000000 -V 6.09488616 3.99560341 15.45910209 T 1 -0.00663500 -0.00702200 -0.00802600 -0.00663500 -0.00702200 -0.00802600 0.00000000 -Ru 4.12523180 -0.00257258 14.34315405 T 1 0.01666500 0.00767200 0.02632800 0.01666500 0.00767200 0.02632800 0.00000000 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00037500 0.00086900 -0.31195600 0.00000000 -Ru 0.00171588 -0.00270906 14.34253841 T 1 -0.00989600 0.00552400 0.00710400 -0.00989600 0.00552400 0.00710400 0.00000000 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00066900 0.00014700 -0.37333600 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.07239000 -0.36589100 0.56921300 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.16630300 -0.07863900 -0.47719100 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.07420000 0.36496000 0.56946200 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.16745100 0.07857400 -0.47830000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.07538200 0.35717000 0.56828100 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.18112400 0.08592900 -0.49212700 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.07403000 -0.35806200 0.56805300 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.17992600 -0.08604000 -0.49164700 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.00273400 0.46452200 0.39584000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00575700 -0.21131600 -0.39245200 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 -0.00468400 0.09473800 -0.36186100 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 -0.01310900 -0.04702100 0.07636100 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 -0.00869900 0.05582900 -0.15077400 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 -0.01201100 -0.10811300 -0.66511000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00266800 -0.46397500 0.39636200 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.00560000 0.21110500 -0.39203600 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00904100 -0.05577600 -0.15320100 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.01190400 0.10892100 -0.66495300 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00457300 -0.09550800 -0.36248300 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.01247400 0.04605000 0.07477300 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00099300 -0.00030000 -0.24944500 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00109100 0.00115700 1.25863100 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.00016000 -0.00041800 -0.21450100 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.00058600 0.00109200 1.24867400 0.00000000 -N 4.12366808 4.59754324 15.92069856 T 2 0.00902800 -0.00185500 -0.03903400 0.00902800 -0.00185500 -0.03903400 0.00000000 -H 4.11960160 4.59326773 16.95981811 T 2 0.00437100 0.00174100 0.00768800 0.00437100 0.00174100 0.00768800 0.00000000 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.1773363 energy=-406.1773363 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.61320323 2.99749220 14.32323212 T 1 -0.00085500 -0.00330300 0.01464300 -0.00085500 -0.00330300 0.01464300 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61901477 6.17063136 14.37696394 T 1 -0.00124300 0.00151700 0.00296500 -0.00124300 0.00151700 0.00296500 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.77399241 6.16329114 14.36012263 T 1 -0.00113300 -0.00451700 0.00075400 -0.00113300 -0.00451700 0.00075400 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.46401156 3.03597100 14.36601858 T 1 -0.00334200 -0.00617700 -0.00387800 -0.00334200 -0.00617700 -0.00387800 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 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8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.06850375 3.98925703 15.45786161 T 1 0.01531900 -0.00343200 -0.00903900 0.01531900 -0.00343200 -0.00903900 -Ru 4.12842420 9.19131387 14.34766190 T 1 -0.00065200 -0.00074400 0.00254400 -0.00065200 -0.00074400 0.00254400 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru -0.00180463 9.19496575 14.34448453 T 1 0.00036400 -0.00341800 0.00108800 0.00036400 -0.00341800 0.00108800 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.08559536 4.56918911 15.89180088 T 2 0.00157200 0.00089800 -0.00503200 0.00157200 0.00089800 -0.00503200 -H 3.88011637 4.26803112 16.86509254 T 2 0.17449900 0.15074300 0.15269600 0.17449900 0.15074300 0.15269600 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.02442023 energy=-406.02442023 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.61022095 2.99818585 14.29837170 T 1 -0.00587200 -0.01342400 0.00390100 -0.00587200 -0.01342400 0.00390100 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61762200 6.16360516 14.37750172 T 1 -0.00577900 0.01122600 0.00755100 -0.00577900 0.01122600 0.00755100 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.77258250 6.16757640 14.36057223 T 1 -0.00838000 -0.00780100 -0.00847800 -0.00838000 -0.00780100 -0.00847800 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.46865768 3.04366726 14.37194144 T 1 -0.01680500 -0.00977500 -0.01079200 -0.01680500 -0.00977500 -0.01079200 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.08254288 7.57698148 14.31337789 T 1 -0.00648500 -0.00633500 -0.00109800 -0.00648500 -0.00633500 -0.00109800 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.14510738 5.24120872 15.43509438 T 1 -0.03373100 -0.04163100 -0.02075100 -0.03373100 -0.04163100 -0.02075100 -V 2.04349324 0.61054144 15.50455156 T 1 -0.00157900 0.00227500 -0.00802300 -0.00157900 0.00227500 -0.00802300 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16846822 1.63834351 14.32821829 T 1 -0.00338700 -0.00945700 0.00124700 -0.00338700 -0.00945700 0.00124700 -V 6.21611522 8.60144999 15.51039605 T 1 0.00379000 -0.02036400 0.00064700 0.00379000 -0.02036400 0.00064700 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.04535943 3.99311939 15.47182041 T 1 0.04149200 -0.00750900 -0.03831300 0.04149200 -0.00750900 -0.03831300 -Ru 4.13046749 9.19307803 14.34563562 T 1 -0.00058700 -0.00209200 0.00852400 -0.00058700 -0.00209200 0.00852400 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru -0.00017917 9.20106502 14.34509813 T 1 -0.00427900 -0.01006800 0.00540500 -0.00427900 -0.01006800 0.00540500 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.08328286 4.56843787 15.88339906 T 2 -0.02173900 0.00390400 -0.00898300 -0.02173900 0.00390400 -0.00898300 -H 3.63655069 4.01979366 16.65637888 T 2 0.29017700 0.13974600 0.32613200 0.29017700 0.13974600 0.32613200 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.80809087 energy=-405.80809087 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.61117373 3.00060846 14.28693941 T 1 -0.01146100 -0.01012800 -0.04091800 -0.01146100 -0.01012800 -0.04091800 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.62133081 6.15695176 14.36827328 T 1 -0.03084700 -0.01702200 0.03509700 -0.03084700 -0.01702200 0.03509700 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.77720278 6.17011100 14.36773265 T 1 -0.02276100 -0.00783300 -0.01797500 -0.02276100 -0.00783300 -0.01797500 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.47925861 3.04906648 14.38052846 T 1 -0.02245200 -0.00054800 -0.01308700 -0.02245200 -0.00054800 -0.01308700 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.08689229 7.57835060 14.31527645 T 1 -0.01878800 -0.00182400 -0.00418400 -0.01878800 -0.00182400 -0.00418400 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.16311675 5.27515792 15.44776528 T 1 -0.10249100 -0.00350100 -0.08911500 -0.10249100 -0.00350100 -0.08911500 -V 2.04665127 0.61154023 15.50579840 T 1 0.00244300 0.01836900 -0.00726900 0.00244300 0.01836900 -0.00726900 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16969135 1.64380904 14.32893128 T 1 -0.00086800 -0.00312700 0.00442100 -0.00086800 -0.00312700 0.00442100 -V 6.21498870 8.61800484 15.50715671 T 1 -0.00222800 -0.02030300 0.00471600 -0.00222800 -0.02030300 0.00471600 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.00770242 3.99271303 15.50192560 T 1 0.04440000 -0.02553600 -0.06097300 0.04440000 -0.02553600 -0.06097300 -Ru 4.12950347 9.19418048 14.34104011 T 1 0.00108500 -0.00728700 0.01416200 0.00108500 -0.00728700 0.01416200 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00334599 9.20649660 14.34400107 T 1 -0.00685100 -0.00525800 0.01063300 -0.00685100 -0.00525800 0.01063300 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.09713289 4.56008649 15.89953377 T 2 -0.15386600 -0.07440700 0.05280800 -0.15386600 -0.07440700 0.05280800 -H 3.37999576 3.88810831 16.37442736 T 2 0.50066100 0.18408000 0.32931700 0.50066100 0.18408000 0.32931700 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.48937195 energy=-405.48937195 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.61148094 3.01061106 14.31807541 T 1 0.00617100 -0.00403500 -0.00674100 0.00617100 -0.00403500 -0.00674100 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.63538968 6.16628198 14.34866482 T 1 0.00071100 -0.00969400 0.00809200 0.00071100 -0.00969400 0.00809200 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.78960604 6.17397071 14.37766354 T 1 -0.00796200 -0.00560600 -0.00300500 -0.00796200 -0.00560600 -0.00300500 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49329495 3.04857949 14.39018757 T 1 -0.01227100 -0.00106800 -0.00269900 -0.01227100 -0.00106800 -0.00269900 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.09544338 7.57737108 14.32247818 T 1 -0.00595900 -0.00350400 -0.00901200 -0.00595900 -0.00350400 -0.00901200 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.22226258 5.27874288 15.49610389 T 1 -0.00851600 -0.00380500 -0.00172500 -0.00851600 -0.00380500 -0.00172500 -V 2.04532219 0.59981432 15.50693345 T 1 0.00053200 0.00659900 0.00276100 0.00053200 0.00659900 0.00276100 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16899244 1.64128530 14.32582485 T 1 -0.00773500 -0.00063700 0.00333800 -0.00773500 -0.00063700 0.00333800 -V 6.21737931 8.62991542 15.50215337 T 1 0.00204600 -0.00354400 -0.00126900 0.00204600 -0.00354400 -0.00126900 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 5.97626092 4.00305547 15.53984632 T 1 -0.01258300 0.00227300 -0.00129600 -0.01258300 0.00227300 -0.00129600 -Ru 4.12765158 9.19604276 14.33340982 T 1 0.00058100 0.00088500 0.00135800 0.00058100 0.00088500 0.00135800 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 8.25616104 9.20818378 14.33937013 T 1 -0.00322200 -0.00336400 0.00038500 -0.00322200 -0.00336400 0.00038500 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.17157440 4.59470231 15.87461481 T 2 0.00084000 -0.00184800 0.00635000 0.00084000 -0.00184800 0.00635000 -H 3.07531699 3.78344014 16.16012317 T 2 -0.00517400 0.00398300 0.00321400 -0.00517400 0.00398300 0.00321400 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-405.79861193 energy=-405.79861193 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.61454616 3.02889321 14.35419922 T 1 0.01848000 0.09332900 0.20282300 0.01848000 0.09332900 0.20282300 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.64536903 6.18444417 14.33334496 T 1 0.05184200 0.12168800 -0.09365100 0.05184200 0.12168800 -0.09365100 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.79648440 6.17516663 14.38037172 T 1 0.03170400 0.00699100 0.01248600 0.03170400 0.00699100 0.01248600 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49610121 3.04637338 14.39299209 T 1 0.00056800 -0.01530800 0.01245000 0.00056800 -0.01530800 0.01245000 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.09848383 7.57875292 14.32460951 T 1 0.01462600 0.00818200 0.00363100 0.01462600 0.00818200 0.00363100 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.27143776 5.26008043 15.52128507 T 1 0.27006500 -0.11714900 0.13838300 0.27006500 -0.11714900 0.13838300 -V 2.04530651 0.59385782 15.50610889 T 1 -0.00082000 -0.02930300 -0.00166900 -0.00082000 -0.02930300 -0.00166900 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16722314 1.64051406 14.32437429 T 1 -0.02141700 -0.01111000 -0.00619500 -0.02141700 -0.01111000 -0.00619500 -V 6.22046292 8.63240554 15.49991225 T 1 0.01928100 0.01144700 -0.01646200 0.01928100 0.01144700 -0.01646200 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 5.99098115 4.01266676 15.54798784 T 1 0.11154800 0.04443000 0.05276600 0.11154800 0.04443000 0.05276600 -Ru 4.12608806 9.20085275 14.33035931 T 1 -0.00792100 0.02644200 -0.01448900 -0.00792100 0.02644200 -0.01448900 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 8.25719677 9.20803097 14.33687555 T 1 0.00378900 -0.00847000 -0.01057600 0.00378900 -0.00847000 -0.01057600 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.26141141 4.65995802 15.83181359 T 2 0.49877700 0.38344600 -0.22672200 0.49877700 0.38344600 -0.22672200 -H 2.85568508 3.66739740 16.13247578 T 2 -1.26634800 -0.66084400 -0.13965200 -1.26634800 -0.66084400 -0.13965200 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.24105258 energy=-406.24105258 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.62393728 3.04382197 14.37826991 T 1 0.04167400 0.06646500 0.12563000 0.04167400 0.06646500 0.12563000 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.65788961 6.20157111 14.31763615 T 1 0.06547200 0.11440500 -0.10418200 0.06547200 0.11440500 -0.10418200 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.80416951 6.17559699 14.38339622 T 1 0.04527900 -0.00058300 0.01468200 0.04527900 -0.00058300 0.01468200 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.50376558 3.04632921 14.40343888 T 1 0.04212400 0.00441700 0.05898300 0.04212400 0.00441700 0.05898300 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.10298812 7.58084588 14.32555700 T 1 0.02714400 0.00617200 0.00472400 0.02714400 0.00617200 0.00472400 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.32243862 5.24864456 15.54570627 T 1 0.24767100 -0.05854000 0.12820500 0.24767100 -0.05854000 0.12820500 -V 2.04596085 0.58477030 15.50655192 T 1 0.00353200 -0.04682100 0.00737900 0.00353200 -0.04682100 0.00737900 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16801894 1.64207212 14.32590850 T 1 -0.01163500 0.00213100 0.00330800 -0.01163500 0.00213100 0.00330800 -V 6.22558846 8.63397320 15.49732282 T 1 0.02669600 0.00477600 -0.01296300 0.02669600 0.00477600 -0.01296300 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.01218826 4.02373978 15.54799130 T 1 0.14978500 0.03877000 -0.00026400 0.14978500 0.03877000 -0.00026400 -Ru 4.12556926 9.20710832 14.32804367 T 1 0.00158900 0.03023300 -0.01363900 0.00158900 0.03023300 -0.01363900 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 8.25845800 9.20921181 14.33487025 T 1 0.00617400 0.00420500 -0.01212600 0.00617400 0.00420500 -0.01212600 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.28996053 4.68871606 15.80644254 T 2 0.13868700 0.18217000 -0.11561900 0.13868700 0.18217000 -0.11561900 -H 2.62625963 3.55438195 16.08049837 T 2 -1.26695100 -0.61883800 -0.26940900 -1.26695100 -0.61883800 -0.26940900 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.59624789 energy=-406.59624789 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63356069 3.05096520 14.38863635 T 1 0.03168900 0.02138700 0.03692300 0.03168900 0.02138700 0.03692300 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.66696360 6.20950607 14.30837600 T 1 0.05392600 0.05203000 -0.05589400 0.05392600 0.05203000 -0.05589400 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.81103906 6.17564947 14.38524770 T 1 0.03017000 0.00235600 0.00460700 0.03017000 0.00235600 0.00460700 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.51642206 3.04940267 14.42031454 T 1 0.06572200 0.01278400 0.07621200 0.06572200 0.01278400 0.07621200 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.10832088 7.58131992 14.32486936 T 1 0.02280100 0.00267000 0.00313600 0.02280100 0.00267000 0.00313600 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.35725214 5.23737535 15.56470874 T 1 0.14704800 -0.02996500 0.09592300 0.14704800 -0.02996500 0.09592300 -V 2.04638321 0.57476478 15.50893884 T 1 0.00161200 -0.04991500 0.00752700 0.00161200 -0.04991500 0.00752700 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.17023161 1.64338013 14.32783426 T 1 0.00412600 -0.00213800 0.01430800 0.00412600 -0.00213800 0.01430800 -V 6.23017324 8.63325459 15.49565572 T 1 0.02664700 -0.00621900 -0.01343900 0.02664700 -0.00621900 -0.01343900 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.02736505 4.03378259 15.54111116 T 1 0.08046300 0.03619100 -0.03338300 0.08046300 0.03619100 -0.03338300 -Ru 4.12650171 9.21144005 14.32654305 T 1 0.00977000 0.01584700 -0.00459800 0.00977000 0.01584700 -0.00459800 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 8.25990588 9.21250100 14.33433492 T 1 0.00364000 0.01894300 -0.00142200 0.00364000 0.01894300 -0.00142200 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.28272101 4.69243498 15.79755491 T 2 -0.04444700 0.01414200 -0.02120800 -0.04444700 0.01414200 -0.02120800 -H 2.40649229 3.46095625 16.00057441 T 2 -1.06150200 -0.44822400 -0.38172100 -1.06150200 -0.44822400 -0.38172100 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-406.85766354 energy=-406.85766354 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63398104 3.04966681 14.38832039 T 1 0.00156100 -0.00701300 0.00417600 0.00156100 -0.00701300 0.00417600 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.67073450 6.20845001 14.30822023 T 1 0.00554000 -0.01206200 0.00592900 0.00554000 -0.01206200 0.00592900 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.81488080 6.17685434 14.38550238 T 1 0.01175300 0.00208400 -0.00114200 0.01175300 0.00208400 -0.00114200 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.51748105 3.04934942 14.42529932 T 1 -0.00545600 -0.00581400 0.01158800 -0.00545600 -0.00581400 0.01158800 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.11317793 7.57836777 14.32532198 T 1 0.01593200 -0.00624100 0.00390900 0.01593200 -0.00624100 0.00390900 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.36649826 5.21967143 15.57618507 T 1 0.03053400 -0.05129000 0.03301000 0.03053400 -0.05129000 0.03301000 -V 2.04181096 0.55423175 15.51333922 T 1 -0.01212800 -0.03728700 0.00571800 -0.01212800 -0.03728700 0.00571800 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.16755530 1.64277257 14.33099401 T 1 -0.00483500 -0.00437700 0.00819300 -0.00483500 -0.00437700 0.00819300 -V 6.23425129 8.63142675 15.49538498 T 1 0.01444000 -0.01683800 -0.00466800 0.01444000 -0.01683800 -0.00466800 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.03130535 4.03907225 15.53025954 T 1 0.00453900 0.01666200 -0.02321000 0.00453900 0.01666200 -0.02321000 -Ru 4.12812743 9.21174270 14.32583465 T 1 0.00299600 0.00242200 0.00273900 0.00299600 0.00242200 0.00273900 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.01126668 9.21836318 14.33331322 T 1 0.00269000 0.01068500 0.00029800 0.00269000 0.01068500 0.00029800 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -N 4.25724250 4.67762459 15.79723121 T 2 -0.07216700 -0.04764000 0.00449000 -0.07216700 -0.04764000 0.00449000 -H 2.18919638 3.38723151 15.88961878 T 2 -0.62727200 -0.21663800 -0.30019600 -0.62727200 -0.21663800 -0.30019600 -50 -Lattice="8.248459815979004 -6.185353707995759e-32 -5.050724586183792e-16 -1.479146107219399e-15 9.197968482971191 -5.632131177552696e-16 -0.0 3.902055053720118e-15 31.862695693969727" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-406.96648631 energy=-406.96648631 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-406.96021649 pbc="T T T" -Zr 3.63392425 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 -0.06838600 0.00390500 -0.20517200 0.00000000 -Zr 3.60789853 3.02591010 14.36536055 T 1 -0.00090100 -0.02076900 -0.02175000 -0.00090100 -0.02076900 -0.02175000 0.00000000 -Zr 4.61672544 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.02490200 -0.01096400 -0.14921400 0.00000000 -Zr 4.64521879 6.17883332 14.33183499 T 1 0.02276600 0.01270900 -0.02141900 0.02276600 0.01270900 -0.02141900 0.00000000 -Zr 7.75815392 1.53204632 11.73317051 F 0 0.00000000 0.00000000 0.00000000 -0.03669900 -0.01821700 -0.06858500 0.00000000 -Zr 7.79895242 6.16266328 14.38281658 T 1 -0.00489300 -0.00686000 -0.00510000 -0.00489300 -0.00686000 -0.00510000 0.00000000 -Zr 0.49249589 7.66402555 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.03782200 -0.04194900 -0.04684200 0.00000000 -Zr 0.45540159 3.02131184 14.37718208 T 1 -0.00296900 0.01564800 -0.01198100 -0.00296900 0.01564800 -0.01198100 0.00000000 -V 2.06321001 3.03957176 11.73317051 F 0 0.00000000 0.00000000 0.00000000 -0.06898400 0.04597000 -0.04480700 0.00000000 -V 2.10905124 7.55732018 14.33250772 T 1 0.01099000 0.01575500 -0.00298100 0.01099000 0.01575500 -0.00298100 0.00000000 -V 2.06321001 0.77828407 13.03872585 F 0 0.00000000 0.00000000 0.00000000 -0.06948400 0.01588500 -0.24364600 0.00000000 -V 2.31448235 5.13532073 15.55942220 T 1 -0.02584000 0.02190300 0.00239200 -0.02584000 0.02190300 0.00239200 0.00000000 -V 2.00655111 0.61029087 15.49452421 T 1 -0.01409300 0.01950600 -0.00582700 -0.01409300 0.01950600 -0.00582700 0.00000000 -V 2.06321001 5.37726834 13.08284092 F 0 0.00000000 0.00000000 0.00000000 -0.06582800 -0.15413400 0.68874600 0.00000000 -V 6.18743992 6.15650046 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.11118700 -0.01170700 -0.07658100 0.00000000 -V 6.12856659 1.61506036 14.32415436 T 1 0.00233400 0.00320500 0.00437600 0.00233400 0.00320500 0.00437600 0.00000000 -V 6.22943797 8.61071544 15.50646448 T 1 -0.00578000 -0.02485100 -0.00690000 -0.00578000 -0.02485100 -0.00690000 0.00000000 -V 6.18743992 3.81880331 13.08284092 F 0 0.00000000 0.00000000 0.00000000 0.07113600 0.18161300 0.58932500 0.00000000 -V 6.18743992 8.41778827 13.03872585 F 0 0.00000000 0.00000000 0.00000000 0.10378600 -0.02491700 -0.22212500 0.00000000 -V 5.99653722 4.00910519 15.51993775 T 1 -0.02875800 -0.01155600 0.00419900 -0.02875800 -0.01155600 0.00419900 0.00000000 -Ru 4.10909227 9.18684642 14.33503308 T 1 0.00276600 0.00750100 0.00579800 0.00276600 0.00750100 0.00579800 0.00000000 -Ru 4.12532473 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 0.00956100 -0.02523300 -0.15943100 0.00000000 -Ru 0.00157525 9.19692861 14.33597538 T 1 -0.00605700 0.00348000 0.00389400 -0.00605700 0.00348000 0.00389400 0.00000000 -Ru 0.00109527 4.59803629 11.73317051 F 0 0.00000000 0.00000000 0.00000000 -0.02812000 -0.02146000 -0.13666200 0.00000000 -Zr 3.63392425 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.08517400 -0.36658400 0.56679300 0.00000000 -Zr 3.63392425 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.16209500 -0.09301600 -0.49078400 0.00000000 -Zr 4.61672544 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.08194400 0.36350500 0.56920600 0.00000000 -Zr 4.61672544 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.15725100 0.09606000 -0.48133100 0.00000000 -Zr 7.75815392 1.53204632 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.07712400 0.35778300 0.55905100 0.00000000 -Zr 7.75815392 6.13103092 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.17165200 0.09339700 -0.47966700 0.00000000 -Zr 0.49249589 7.66402555 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.07742100 -0.36069400 0.56152500 0.00000000 -Zr 0.49249589 3.06504107 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.17582800 -0.08566500 -0.47860700 0.00000000 -V 2.06321001 3.03957176 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.00358900 0.46691900 0.39829500 0.00000000 -V 2.06321001 7.63855600 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.01513500 -0.20890700 -0.39080800 0.00000000 -V 2.06321001 0.77828407 7.72827625 F 0 0.00000000 0.00000000 0.00000000 -0.00504200 0.09544400 -0.35094400 0.00000000 -V 2.06321001 5.37726834 10.38350105 F 0 0.00000000 0.00000000 0.00000000 -0.03763800 -0.01570300 0.05417700 0.00000000 -V 2.06321001 0.77828407 10.42761517 F 0 0.00000000 0.00000000 0.00000000 -0.02253700 0.07157200 -0.15796000 0.00000000 -V 2.06321001 5.37726834 7.77239037 F 0 0.00000000 0.00000000 0.00000000 -0.01510000 -0.10716100 -0.68015100 0.00000000 -V 6.18743992 6.15650046 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00240000 -0.46112500 0.39558300 0.00000000 -V 6.18743992 1.55751610 9.07794571 F 0 0.00000000 0.00000000 0.00000000 -0.02029800 0.21208300 -0.38635800 0.00000000 -V 6.18743992 8.41778827 10.42761517 F 0 0.00000000 0.00000000 0.00000000 0.01492000 -0.07760900 -0.16206900 0.00000000 -V 6.18743992 3.81880331 7.77239037 F 0 0.00000000 0.00000000 0.00000000 0.00942500 0.11505100 -0.67233400 0.00000000 -V 6.18743992 8.41778827 7.72827625 F 0 0.00000000 0.00000000 0.00000000 0.00928700 -0.09198100 -0.34832600 0.00000000 -V 6.18743992 3.81880331 10.38350105 F 0 0.00000000 0.00000000 0.00000000 0.05417300 0.01375800 0.04711100 0.00000000 -Ru 4.12532473 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00449800 -0.00310800 -0.26420200 0.00000000 -Ru 4.12532473 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 -0.00056400 -0.00050600 1.27007900 0.00000000 -Ru 0.00109527 9.19702053 9.07794571 F 0 0.00000000 0.00000000 0.00000000 0.00821900 -0.00256600 -0.23317800 0.00000000 -Ru 0.00109527 4.59803629 6.42272091 F 0 0.00000000 0.00000000 0.00000000 0.00341800 -0.00187500 1.25960500 0.00000000 -N 4.19029506 4.61892251 15.79559704 T 2 0.01528200 -0.00589300 0.02519500 0.01528200 -0.00589300 0.02519500 0.00000000 -H 1.98262625 3.22273843 15.77773370 T 2 0.00115200 0.02235400 0.00039100 0.00115200 0.02235400 0.00039100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz deleted file mode 100644 index 645dad335..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_526_4029_53_200-2.xyz +++ /dev/null @@ -1,250 +0,0 @@ -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.69612907 energy=-62.69612907 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.71079637 pbc="T T T" -Rb -2.78532313 9.60911798 18.11447797 T 1 0.00601000 0.03557100 0.03268600 0.00601000 0.03557100 0.03268600 0.00000000 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00641200 -0.03722400 0.01950500 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 -0.00076100 -0.02721300 -0.11994100 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 -0.00027200 0.03365800 -0.18582200 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00040800 -0.09733000 0.08829900 0.00000000 -Rb 2.00262529 9.09037161 15.58946691 T 1 0.00058100 0.00516500 0.01734200 0.00058100 0.00516500 0.01734200 0.00000000 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00459400 0.40027400 -0.06457400 0.00000000 -Te 6.79798728 3.15574121 17.10389673 T 1 -0.03263700 0.01060800 -0.01890700 -0.03263700 0.01060800 -0.01890700 0.00000000 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00972800 0.38595300 -0.14370900 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 -0.28108000 -0.07657500 -0.38708500 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 -0.32352000 -0.05526900 0.67987600 0.00000000 -Te -1.40074748 6.51590461 16.57351003 T 1 -0.00814800 0.00825400 -0.02590500 -0.00814800 0.00825400 -0.02590500 0.00000000 -Te -0.51481622 1.60018444 16.81868517 T 1 0.01614800 -0.02803600 0.00263000 0.01614800 -0.02803600 0.00263000 0.00000000 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 -0.38509100 -0.20649600 -0.41263300 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 -0.05539200 -0.02302300 0.34608700 0.00000000 -Te 4.54516226 1.58109426 16.85271799 T 1 0.01312900 0.00789500 -0.01317700 0.01312900 0.00789500 -0.01317700 0.00000000 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.37870000 -0.20455700 -0.42909700 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.07008900 -0.02146200 0.32706100 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.26569700 -0.06711800 -0.39520200 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.31089500 -0.03340600 0.68520300 0.00000000 -Te 5.36633521 6.53428572 16.57246862 T 1 0.00701500 -0.00847200 -0.02457600 0.00701500 -0.00847200 -0.02457600 0.00000000 -H 2.39115715 5.12710285 18.39041483 T 2 -0.01410900 -0.00647400 0.01021600 -0.01410900 -0.00647400 0.01021600 0.00000000 -H 1.64665231 5.04544258 18.38494837 T 2 0.01160400 0.00527700 0.01172300 0.01160400 0.00527700 0.01172300 0.00000000 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.65905351 energy=-62.65905351 pbc="T T T" -Rb -2.37126635 9.53529859 18.29260186 T 1 -0.01559300 -0.00672500 -0.00692700 -0.01559300 -0.00672500 -0.00692700 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.02908960 9.10322785 15.61063236 T 1 -0.00228700 0.00534400 0.00554500 -0.00228700 0.00534400 0.00554500 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.26390326 2.41266796 18.38637296 T 1 -0.02425000 -0.04325100 0.03895200 -0.02425000 -0.04325100 0.03895200 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.23918068 6.37856127 16.50004253 T 1 -0.02719500 -0.00507600 -0.01668100 -0.02719500 -0.00507600 -0.01668100 -Te -0.24495140 1.31180236 16.93439684 T 1 0.00113100 0.00541000 0.01353100 0.00113100 0.00541000 0.01353100 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.90151751 1.72715011 17.18887233 T 1 -0.00765000 0.00495400 0.01292500 -0.00765000 0.00495400 0.01292500 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.56478679 6.50181324 16.52010531 T 1 -0.04963600 0.00062300 -0.01953500 -0.04963600 0.00062300 -0.01953500 -H 2.35167504 6.30334450 17.94205143 T 2 -0.10888300 -0.01675000 0.04424900 -0.10888300 -0.01675000 0.04424900 -H 3.01902206 5.98214012 17.82857980 T 2 -0.02307000 -0.00393900 0.02347100 -0.02307000 -0.00393900 0.02347100 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.54840773 energy=-62.54840773 pbc="T T T" -Rb -2.25177096 9.55025823 18.33980923 T 1 -0.02250800 0.00030000 -0.01006600 -0.02250800 0.00030000 -0.01006600 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.01086265 9.09841120 15.57580384 T 1 0.00127400 0.00883100 -0.00415300 0.00127400 0.00883100 -0.00415300 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.38269281 2.51100200 18.24065501 T 1 -0.00676300 -0.00352400 0.06046100 -0.00676300 -0.00352400 0.06046100 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -1.08294772 6.42092583 16.51742829 T 1 -0.05472700 -0.01148000 0.00672300 -0.05472700 -0.01148000 0.00672300 -Te -0.18202162 1.20591244 16.89144293 T 1 0.00405300 0.00946200 -0.00155200 0.00405300 0.00946200 -0.00155200 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.97526515 1.77795905 17.17817190 T 1 -0.02111900 -0.01345900 0.01486000 -0.02111900 -0.01345900 0.01486000 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.73099213 6.52518446 16.58486135 T 1 -0.06581200 -0.00589400 -0.05284300 -0.06581200 -0.00589400 -0.05284300 -H 2.73915566 6.42546948 17.75971033 T 2 -0.14360500 -0.03346500 0.06418300 -0.14360500 -0.03346500 0.06418300 -H 3.23372279 5.86583745 17.69415167 T 2 -0.07395400 -0.00496900 0.03747100 -0.07395400 -0.00496900 0.03747100 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.39816599 energy=-62.39816599 pbc="T T T" -Rb -2.18770613 9.56487723 18.36093870 T 1 -0.03045800 0.00809700 -0.00062000 -0.03045800 0.00809700 -0.00062000 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.01143145 9.07388559 15.56665385 T 1 0.00727200 0.02252800 -0.01524700 0.00727200 0.02252800 -0.01524700 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.39685869 2.60240088 18.10411202 T 1 -0.01847700 -0.03316000 0.03505400 -0.01847700 -0.03316000 0.03505400 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.93608319 6.44981635 16.53062628 T 1 -0.02701600 -0.00221800 0.00393200 -0.02701600 -0.00221800 0.00393200 -Te -0.16973099 1.17902179 16.88028940 T 1 -0.01043400 0.00382300 -0.00411600 -0.01043400 0.00382300 -0.00411600 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.98359227 1.77831732 17.11841966 T 1 0.00323400 0.00999600 0.00157200 0.00323400 0.00999600 0.00157200 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.89303698 6.53304341 16.70928914 T 1 -0.00552700 -0.00579100 -0.06107800 -0.00552700 -0.00579100 -0.06107800 -H 3.14964070 6.55576547 17.58836818 T 2 -0.19769900 -0.04330000 0.08297400 -0.19769900 -0.04330000 0.08297400 -H 3.44213951 5.86410101 17.59702703 T 2 -0.16107800 -0.00254500 0.05424100 -0.16107800 -0.00254500 0.05424100 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-62.13321796 energy=-62.13321796 pbc="T T T" -Rb -2.13269205 9.54558257 18.35781589 T 1 -0.04234900 0.03996500 0.01564400 -0.04234900 0.03996500 0.01564400 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.00882455 9.02764044 15.61128861 T 1 0.02292800 0.05463300 -0.02870700 0.02292800 0.05463300 -0.02870700 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.42284224 2.64619016 18.04176971 T 1 -0.00284100 -0.01926100 0.01814600 -0.00284100 -0.01926100 0.01814600 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.92554767 6.44596392 16.51998533 T 1 -0.03094300 0.02743200 0.04583000 -0.03094300 0.02743200 0.04583000 -Te -0.14479670 1.18177811 16.86906886 T 1 -0.01955100 -0.02252300 -0.00797300 -0.01955100 -0.02252300 -0.00797300 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.99800227 1.78787842 17.12203770 T 1 0.00225300 0.00225800 -0.00416500 0.00225300 0.00225800 -0.00416500 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.88770566 6.55632010 16.81921981 T 1 0.66237200 -0.03354300 -0.25493300 0.66237200 -0.03354300 -0.25493300 -H 3.50711916 6.60867594 17.44210255 T 2 -0.41439700 -0.29332600 0.17228400 -0.41439700 -0.29332600 0.17228400 -H 3.75718114 5.88531420 17.50792397 T 2 -0.53182500 0.21258400 0.09644200 -0.53182500 0.21258400 0.09644200 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.2906285 energy=-61.2906285 pbc="T T T" -Rb -2.11433880 9.53581268 18.35295400 T 1 -0.04340600 0.00428100 0.00351700 -0.04340600 0.00428100 0.00351700 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.00085683 9.00994771 15.62210491 T 1 0.01964200 0.03392900 -0.00974200 0.01964200 0.03392900 -0.00974200 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.42566497 2.65191936 18.03468249 T 1 -0.00069900 -0.00617400 0.00093200 -0.00069900 -0.00617400 0.00093200 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.91402929 6.43860354 16.50288026 T 1 -0.38943000 0.08180500 0.08487900 -0.38943000 0.08180500 0.08487900 -Te -0.14051293 1.18658452 16.87170960 T 1 -0.02218900 0.00497400 0.00048600 -0.02218900 0.00497400 0.00048600 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.99651026 1.79022629 17.12513007 T 1 0.01955100 0.00436400 -0.00418300 0.01955100 0.00436400 -0.00418300 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.65916062 6.56173656 16.90584218 T 1 1.65659900 -0.05389600 -0.43346200 1.65659900 -0.05389600 -0.43346200 -H 3.64744123 6.71364320 17.38234373 T 2 -0.23648600 -1.59615900 0.35296300 -0.23648600 -1.59615900 0.35296300 -H 3.94373654 5.80687329 17.47222020 T 2 -1.13481000 1.52241200 -0.01377500 -1.13481000 1.52241200 -0.01377500 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-60.75494119 energy=-60.75494119 pbc="T T T" -Rb -2.10983163 9.53535633 18.35257676 T 1 -0.00014500 -0.00049400 0.00008200 -0.00014500 -0.00049400 0.00008200 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99931933 9.00670450 15.62377547 T 1 0.00098200 0.00051900 0.00430700 0.00098200 0.00051900 0.00430700 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.42631893 2.65183014 18.03503276 T 1 0.00243800 -0.00250200 0.00263600 0.00243800 -0.00250200 0.00263600 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.87314713 6.43060720 16.49431468 T 1 -0.00604900 0.00373100 -0.00392200 -0.00604900 0.00373100 -0.00392200 -Te -0.13873152 1.18655278 16.87156546 T 1 0.00299900 -0.00177400 -0.00009900 0.00299900 -0.00177400 -0.00009900 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.99593429 1.79013624 17.12565244 T 1 0.01147600 0.00582700 -0.00156300 0.01147600 0.00582700 -0.00156300 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.48901402 6.56657756 16.94990970 T 1 0.01063100 -0.00101500 0.00391000 0.01063100 -0.00101500 0.00391000 -H 3.67172909 6.87619225 17.34638976 T 2 0.00032700 -0.00024600 -0.00088100 0.00032700 -0.00024600 -0.00088100 -H 4.06023073 5.65188781 17.47352103 T 2 0.00014100 -0.00120200 0.00088500 0.00014100 -0.00120200 0.00088500 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.29718172 energy=-61.29718172 pbc="T T T" -Rb -2.09636593 9.52832826 18.34733252 T 1 0.03955000 -0.01719700 -0.01694400 0.03955000 -0.01719700 -0.01694400 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.98614253 9.01420909 15.61443770 T 1 -0.03842000 0.02212600 -0.02474100 -0.03842000 0.02212600 -0.02474100 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.42819889 2.65038420 18.03733365 T 1 0.01340900 0.00472500 0.00600600 0.01340900 0.00472500 0.00600600 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.79601573 6.40250885 16.47795078 T 1 0.21721600 -0.09206900 -0.05917600 0.21721600 -0.09206900 -0.05917600 -Te -0.13726325 1.17453536 16.87351699 T 1 0.00151200 -0.03941800 0.00291600 0.00151200 -0.03941800 0.00291600 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.99241767 1.79535246 17.12636063 T 1 -0.00198900 0.00907500 0.00730500 -0.00198900 0.00907500 0.00730500 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.27827903 6.62632762 16.99007121 T 1 -0.59560400 0.18184600 0.10189600 -0.59560400 0.18184600 0.10189600 -H 3.64796081 7.11225951 17.31572287 T 2 -0.06493000 0.67085600 -0.08053600 -0.06493000 0.67085600 -0.08053600 -H 4.24924369 5.38725036 17.48760075 T 2 0.53288100 -0.76845500 0.04846200 0.53288100 -0.76845500 0.04846200 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.74849076 energy=-61.74849076 pbc="T T T" -Rb -1.99806587 9.45008411 18.26762027 T 1 0.04244000 -0.02530300 -0.02404300 0.04244000 -0.02530300 -0.02404300 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.92767409 9.08164697 15.52868101 T 1 -0.02345000 0.02937900 -0.02960900 -0.02345000 0.02937900 -0.02960900 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.51517286 2.64922975 18.04220496 T 1 0.03977300 -0.01413600 -0.00709500 0.03977300 -0.01413600 -0.00709500 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.61459765 6.33098803 16.45835132 T 1 0.05741300 -0.02953400 -0.00774000 0.05741300 -0.02953400 -0.00774000 -Te -0.12906631 1.05034172 16.90127965 T 1 -0.00491800 -0.03973000 0.01773000 -0.00491800 -0.03973000 0.01773000 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.02384690 1.88455935 17.19045920 T 1 0.01887500 0.02783000 0.01683600 0.01887500 0.02783000 0.01683600 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 5.07381191 6.75878746 17.03771799 T 1 -0.08577800 0.04753900 0.01862600 -0.08577800 0.04753900 0.01862600 -H 3.47089025 7.14870314 17.45125279 T 2 -0.07311300 0.01809300 0.06036700 -0.07311300 0.01809300 0.06036700 -H 4.65370663 5.16444827 17.41559640 T 2 0.16643100 -0.09050800 -0.03184400 0.16643100 -0.09050800 -0.03184400 -23 -Lattice="9.564628601074219 0.0 5.856645730551921e-16 -4.782314300537109 10.254205703735352 -0.13370586931705475 0.0 0.0 36.91453552246094" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-61.83624107 energy=-61.83624107 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-61.85172308 pbc="T T T" -Rb -1.85577908 9.36204971 17.60579981 T 1 0.00626900 -0.01176900 0.02057700 0.00626900 -0.01176900 0.02057700 0.00000000 -Rb 1.99901515 3.78931236 14.37764894 F 0 0.00000000 0.00000000 0.00000000 -0.01515100 0.00517500 0.02542800 0.00000000 -Rb 1.99901515 8.91641521 11.23458562 F 0 0.00000000 0.00000000 0.00000000 0.01454600 -0.05731500 -0.10984900 0.00000000 -Rb 6.78132945 3.88721275 12.69532930 F 0 0.00000000 0.00000000 0.00000000 -0.01515100 0.03010300 -0.17845800 0.00000000 -Rb -2.78329915 9.01431537 9.55226503 F 0 0.00000000 0.00000000 0.00000000 0.00572300 -0.09133300 0.08336000 0.00000000 -Rb 2.02246625 9.08892703 15.44803454 T 1 0.00960000 0.01666200 -0.00464600 0.00960000 0.01666200 -0.00464600 0.00000000 -Te 1.99901515 3.83826256 10.46027815 F 0 0.00000000 0.00000000 0.00000000 -0.14820600 0.39262900 0.01203400 0.00000000 -Te 7.73714903 2.94607033 17.69072951 T 1 0.01646800 0.01128800 0.00923400 0.01646800 0.01128800 0.00923400 0.00000000 -Te -2.78329915 8.96536517 13.46963582 F 0 0.00000000 0.00000000 0.00000000 -0.06640000 0.02920700 0.12222600 0.00000000 -Te 4.25335795 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 -0.18548100 0.01513200 -0.59653800 0.00000000 -Te 4.25335771 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 -0.17513300 0.07761300 1.14654800 0.00000000 -Te -0.32416579 6.20627269 16.44637094 T 1 -0.01780500 -0.00084700 -0.02631300 -0.01780500 -0.00084700 -0.02631300 0.00000000 -Te -0.07531817 1.00555578 16.91335916 T 1 -0.01188000 -0.00875000 -0.01751200 -0.01188000 -0.00875000 -0.01751200 0.00000000 -Te -0.52895635 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 -0.05396700 0.02681400 -0.12573600 0.00000000 -Te 4.25335795 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 -0.05174100 -0.14037700 0.54061100 0.00000000 -Te 5.19163967 2.12713384 17.04386596 T 1 -0.00913400 0.02572000 0.04018700 -0.00913400 0.02572000 0.04018700 0.00000000 -Te 4.52698642 6.80686200 13.65332494 F 0 0.00000000 0.00000000 0.00000000 0.10559700 -0.30141600 -1.10034300 0.00000000 -Te -0.25532764 1.67975950 10.64396536 F 0 0.00000000 0.00000000 0.00000000 0.09131200 -0.01607600 0.25908200 0.00000000 -Te -0.25532764 0.86966276 13.41965448 F 0 0.00000000 0.00000000 0.00000000 0.22834000 0.17729300 -0.41301400 0.00000000 -Te -0.25532788 5.99676543 10.27659116 F 0 0.00000000 0.00000000 0.00000000 0.24487200 -0.19191900 0.31676500 0.00000000 -Te 4.85364841 6.54081162 17.20001653 T 1 0.02682100 0.02195700 -0.01279800 0.02682100 0.02195700 -0.01279800 0.00000000 -H 3.28238846 6.47400114 17.82178018 T 2 0.00065800 0.00103700 -0.00431100 0.00065800 0.00103700 -0.00431100 0.00000000 -H 4.88588636 4.82551643 17.10372961 T 2 -0.00015800 -0.01083000 0.01346600 -0.00015800 -0.01083000 0.01346600 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz deleted file mode 100644 index c82b3f129..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_535_10547_27_211-0.xyz +++ /dev/null @@ -1,670 +0,0 @@ -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-233.84596471 energy=-233.84596471 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-233.85136258 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.04058600 -0.25848300 -0.26353900 0.00000000 -Rb 1.26489361 5.98446552 14.41441229 T 1 -0.00178100 0.01068800 -0.00848400 -0.00178100 0.01068800 -0.00848400 0.00000000 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.09442400 -0.34659400 -0.07110600 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 -0.09940400 -0.02790000 -0.42605000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.01813500 -0.32699300 -0.19748800 0.00000000 -Rb 4.26655894 14.01756582 10.11666856 T 1 -0.01143000 0.00522900 -0.00228700 -0.01143000 0.00522900 -0.00228700 0.00000000 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.12014100 -0.01831500 -0.27678200 0.00000000 -Rb 4.25604529 3.82700167 16.98665270 T 1 0.00708100 0.00403000 -0.00963400 0.00708100 0.00403000 -0.00963400 0.00000000 -Rb 4.30321212 8.11656267 11.40837198 T 1 -0.00283000 0.01127000 0.00234300 -0.00283000 0.01127000 0.00234300 0.00000000 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.26270300 0.23848600 -0.28847100 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.19668600 -0.05560700 -0.44250500 0.00000000 -Rb 1.37205016 11.48922432 13.12022034 T 1 0.00439100 -0.00517500 0.00711900 0.00439100 -0.00517500 0.00711900 0.00000000 -Rb 8.26372887 0.86091828 14.52336157 T 1 -0.01266400 0.01231200 -0.01031600 -0.01266400 0.01231200 -0.01031600 0.00000000 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 -0.12366000 -0.03332000 -0.26383400 0.00000000 -Rb 8.47892048 10.94829891 14.24782499 T 1 -0.01184900 0.00323000 0.00261400 -0.01184900 0.00323000 0.00261400 0.00000000 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 -0.19537500 -0.04179000 -0.42329000 0.00000000 -Rb 11.22664056 4.22568472 16.34035768 T 1 -0.00535400 0.00532700 0.00263000 -0.00535400 0.00532700 0.00263000 0.00000000 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 -0.22968100 0.23754100 -0.23932900 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 -0.09967800 -0.31068000 -0.03164500 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 -0.03137500 -0.26397300 -0.26104600 0.00000000 -Rb 11.29877339 13.21160916 11.28597891 T 1 -0.01065000 -0.00075700 -0.00471100 -0.01065000 -0.00075700 -0.00471100 0.00000000 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 -0.02609000 -0.33114400 -0.19242700 0.00000000 -Rb 8.35119035 6.85665112 13.26041866 T 1 0.01104600 0.00468100 -0.00220900 0.01104600 0.00468100 -0.00220900 0.00000000 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.12713800 -0.01451600 -0.41993900 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 1.27373300 0.32869200 1.27846400 0.00000000 -Co 13.43510415 1.10355697 16.04491764 T 1 0.00244300 -0.00408800 -0.00936000 0.00244300 -0.00408800 -0.00936000 0.00000000 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.21131700 -0.23124700 0.08670900 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 -0.13826900 -0.24482800 0.14397500 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 -1.25918100 0.33085200 1.28539800 0.00000000 -Co 12.87932370 8.36019858 12.87939804 T 1 0.02540700 -0.02498200 -0.03001400 0.02540700 -0.02498200 -0.03001400 0.00000000 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.02630400 -0.01876200 -0.06461900 0.00000000 -Co 6.43275808 5.79367454 15.47983523 T 1 -0.03241400 0.00537600 0.00605700 -0.03241400 0.00537600 0.00605700 0.00000000 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.03817600 -0.66068400 -0.20365700 0.00000000 -Co 6.31709780 12.96226580 12.52423759 T 1 -0.00751900 0.00341400 -0.01647600 -0.00751900 0.00341400 -0.01647600 0.00000000 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 -0.04849300 -0.46819300 -0.12080500 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.04252800 -0.08996200 -0.00103900 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 -0.64416400 -0.71780200 0.11684600 0.00000000 -Se 0.67104185 3.06479336 16.77952233 T 1 -0.00418800 -0.00401700 0.00284200 -0.00418800 -0.00401700 0.00284200 0.00000000 -Se 0.76177853 8.18274089 11.27900088 T 1 -0.02348600 -0.00633200 0.01939700 -0.02348600 -0.00633200 0.01939700 0.00000000 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.43919900 0.23365200 0.89990800 0.00000000 -Se 4.77898756 5.68795689 13.93132923 T 1 0.02926100 -0.02776900 -0.00116400 0.02926100 -0.02776900 -0.00116400 0.00000000 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.41162600 -0.20997900 0.34994300 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 -0.48880500 0.13827400 -0.59653300 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 -0.75187700 0.97093400 0.02718400 0.00000000 -Se 0.77414134 13.63479501 9.89759031 T 1 -0.00991300 -0.01635700 0.00279500 -0.00991300 -0.01635700 0.00279500 0.00000000 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.49693500 0.19384000 -0.28807400 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.41034100 0.82850300 0.17108900 0.00000000 -Se 4.92839347 11.27658853 12.60845505 T 1 0.00197300 -0.00903100 0.00106600 0.00197300 -0.00903100 0.00106600 0.00000000 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 -0.55358400 -0.40039200 0.28139900 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 -0.47334700 0.18947900 0.92245900 0.00000000 -Se 7.71641793 12.96749669 10.83999451 T 1 0.00353000 -0.00518100 -0.01528500 0.00353000 -0.00518100 -0.01528500 0.00000000 -Se 11.81265802 0.94033794 14.45744033 T 1 0.00748400 -0.00896300 0.03605900 0.00748400 -0.00896300 0.03605900 0.00000000 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.64279900 -0.69487300 0.12158100 0.00000000 -Se 11.97392684 10.32980189 13.63602588 T 1 -0.00524100 0.01101100 0.00729300 -0.00524100 0.01101100 0.00729300 0.00000000 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 -0.38317700 0.75159000 0.24262400 0.00000000 -Se 7.77533552 3.99806627 15.58413583 T 1 -0.00180700 -0.00834500 0.01566900 -0.00180700 -0.00834500 0.01566900 0.00000000 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 -0.47830000 0.24322300 -0.32238100 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.76678600 0.98064400 0.05117700 0.00000000 -Se 11.81069779 6.40251859 13.04379513 T 1 -0.00728100 0.00014200 0.00097100 -0.00728100 0.00014200 0.00097100 0.00000000 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.47839000 0.15294300 -0.55366400 0.00000000 -C 7.30480136 8.43411664 16.72466316 T 2 0.01399700 -0.04126600 0.01564600 0.01399700 -0.04126600 0.01564600 0.00000000 -C 6.85550819 7.24942187 16.27737188 T 2 0.02372900 0.00494400 -0.02816300 0.02372900 0.00494400 -0.02816300 0.00000000 -H 8.13062954 8.57079666 17.43565102 T 2 -0.02954900 -0.00579600 -0.02155900 -0.02954900 -0.00579600 -0.02155900 0.00000000 -H 5.88646677 9.50575132 15.92514249 T 2 0.00351100 0.00940000 0.00680100 0.00351100 0.00940000 0.00680100 0.00000000 -O 6.72748013 9.70374748 16.38647793 T 2 -0.02938500 0.02438700 -0.00016900 -0.02938500 0.02438700 -0.00016900 0.00000000 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-232.30820793 energy=-232.30820793 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.32398404 5.99928082 14.40413056 T 1 0.01290800 0.00189900 -0.01697500 0.01290800 0.00189900 -0.01697500 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.21843836 13.99773643 10.05687474 T 1 0.00149500 0.01482000 0.00109700 0.00149500 0.01482000 0.00109700 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.18123712 3.82871331 16.99515507 T 1 0.09350700 0.14666800 -0.03235500 0.09350700 0.14666800 -0.03235500 -Rb 4.28983798 8.14957304 11.40607271 T 1 0.00038700 -0.00551600 0.00217400 0.00038700 -0.00551600 0.00217400 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.27965683 11.44451006 13.19311977 T 1 0.01075100 0.00368500 -0.00447800 0.01075100 0.00368500 -0.00447800 -Rb 8.29901330 0.81415405 14.48883224 T 1 0.00925500 -0.04615500 -0.02404000 0.00925500 -0.04615500 -0.02404000 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.23132626 10.84167323 14.10882208 T 1 -0.00098300 -0.01506700 -0.00807600 -0.00098300 -0.01506700 -0.00807600 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.90154720 4.69361497 16.54354243 T 1 0.11729300 -0.16636600 -0.05533800 0.11729300 -0.16636600 -0.05533800 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23598975 13.26220586 11.31080578 T 1 0.00453100 0.00001800 -0.00314200 0.00453100 0.00001800 -0.00314200 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.36723587 6.71639167 13.02793390 T 1 -0.01365600 0.02234700 -0.08364800 -0.01365600 0.02234700 -0.08364800 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36518058 1.12163545 16.02094088 T 1 -0.00130000 -0.00366500 -0.00285500 -0.00130000 -0.00366500 -0.00285500 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.83437601 8.34689734 12.91333665 T 1 0.00133400 0.00235900 0.00796400 0.00133400 0.00235900 0.00796400 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.75682086 5.77841306 15.61076455 T 1 -0.17474500 -0.29142500 -0.36995400 -0.17474500 -0.29142500 -0.36995400 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.22948923 13.01827687 12.47420600 T 1 0.00152600 -0.00217300 0.00162000 0.00152600 -0.00217300 0.00162000 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.44765263 3.15651893 16.72543792 T 1 -0.00052100 0.01938500 0.00600300 -0.00052100 0.01938500 0.00600300 -Se 0.74245179 8.18912615 11.32942465 T 1 0.00111100 -0.00269000 -0.00157600 0.00111100 -0.00269000 -0.00157600 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.11905569 5.86806920 13.96858262 T 1 -0.07406900 -0.01283100 -0.12338700 -0.07406900 -0.01283100 -0.12338700 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72320535 13.65638628 9.94116937 T 1 -0.00164800 0.01322100 0.00042800 -0.00164800 0.01322100 0.00042800 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83440447 11.33893794 12.54121254 T 1 0.00105700 0.00071900 -0.00038600 0.00105700 0.00071900 -0.00038600 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67727779 12.98731437 10.83198534 T 1 0.00317500 -0.00221700 0.00165300 0.00317500 -0.00221700 0.00165300 -Se 11.80987160 0.91471210 14.40082024 T 1 0.00300900 0.00855900 0.01320500 0.00300900 0.00855900 0.01320500 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.85016232 10.27888674 13.67269744 T 1 0.03030100 0.01509000 -0.00118100 0.03030100 0.01509000 -0.00118100 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.60674862 3.69607469 15.76771399 T 1 0.12118100 -0.07038300 -0.01123500 0.12118100 -0.07038300 -0.01123500 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.84262202 6.35424583 13.07638449 T 1 -0.00498600 -0.00653400 0.01409600 -0.00498600 -0.00653400 0.01409600 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 7.87962154 7.24662830 16.46577743 T 2 -0.80898100 0.09957200 0.28496400 -0.80898100 0.09957200 0.28496400 -C 6.48789969 6.95683149 16.84255171 T 2 1.01118100 1.05030500 -0.32874500 1.01118100 1.05030500 -0.32874500 -H 8.50884015 7.22225818 17.36614055 T 2 0.62750800 -0.52111300 0.13197600 0.62750800 -0.52111300 0.13197600 -H 9.50157332 8.16110789 15.49862332 T 2 -0.42529500 -0.12054300 0.47981800 -0.42529500 -0.12054300 0.47981800 -O 8.52800420 8.31035228 15.58831341 T 2 -0.64603300 -0.13946100 -0.16536200 -0.64603300 -0.13946100 -0.16536200 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.63486135 energy=-230.63486135 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.31620172 5.99581059 14.41600757 T 1 0.00644300 -0.00210800 -0.00648600 0.00644300 -0.00210800 -0.00648600 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.21799597 13.99146904 10.05862423 T 1 0.00217700 0.00896900 0.00248600 0.00217700 0.00896900 0.00248600 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.12653485 3.73869932 17.01377339 T 1 0.03218500 0.01569500 -0.03956500 0.03218500 0.01569500 -0.03956500 -Rb 4.29112928 8.15059250 11.40571452 T 1 0.01684400 -0.02293300 0.02581900 0.01684400 -0.02293300 0.02581900 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.27447603 11.44342473 13.19394161 T 1 0.00202600 0.00162600 -0.00506100 0.00202600 0.00162600 -0.00506100 -Rb 8.29703596 0.83610552 14.50132007 T 1 0.00177900 -0.01049200 -0.01058200 0.00177900 -0.01049200 -0.01058200 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.23150946 10.85025283 14.11248246 T 1 0.01092000 -0.01465800 0.01059400 0.01092000 -0.01465800 0.01059400 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.82994235 4.79295249 16.57635315 T 1 -0.00439800 -0.07510800 -0.04543400 -0.00439800 -0.07510800 -0.04543400 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23633369 13.26488408 11.31040518 T 1 0.00295700 -0.00408000 -0.00220100 0.00295700 -0.00408000 -0.00220100 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.37738230 6.69751845 13.07131430 T 1 -0.02062900 0.02077700 -0.11016700 -0.02062900 0.02077700 -0.11016700 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36573546 1.11742418 16.01758813 T 1 -0.01553700 -0.00037000 -0.00134800 -0.01553700 -0.00037000 -0.00134800 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.83397679 8.34825839 12.91072863 T 1 -0.00108300 -0.01371300 0.00517000 -0.00108300 -0.01371300 0.00517000 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.85509512 5.96912471 15.84679642 T 1 0.65408000 0.29688300 0.31674400 0.65408000 0.29688300 0.31674400 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.22765136 13.02205330 12.47519484 T 1 0.01265800 -0.01074700 -0.00492200 0.01265800 -0.01074700 -0.00492200 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.44537617 3.14612830 16.72233620 T 1 -0.02917800 0.03035400 0.00661800 -0.02917800 0.03035400 0.00661800 -Se 0.74437549 8.18939448 11.32897060 T 1 0.01377000 -0.00039700 0.00525900 0.01377000 -0.00039700 0.00525900 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.17100703 5.86501705 14.05199776 T 1 0.17109700 -0.01917400 0.18283300 0.17109700 -0.01917400 0.18283300 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72412053 13.65218518 9.94044359 T 1 0.00206500 0.00429700 0.00327500 0.00206500 0.00429700 0.00327500 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83465516 11.33987441 12.54352774 T 1 -0.00277200 -0.00908400 0.00115500 -0.00277200 -0.00908400 0.00115500 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67767930 12.98826667 10.83335659 T 1 -0.00325500 -0.00132400 0.00468400 -0.00325500 -0.00132400 0.00468400 -Se 11.81084478 0.91139351 14.39672362 T 1 -0.00199400 0.00033100 -0.00043800 -0.00199400 0.00033100 -0.00043800 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.83725500 10.27281591 13.67040978 T 1 0.01146700 0.02567500 -0.00677200 0.01146700 0.02567500 -0.00677200 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.51969824 3.73957652 15.78240784 T 1 -0.13564000 -0.07111900 0.09953100 -0.13564000 -0.07111900 0.09953100 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.84208551 6.35616805 13.06851582 T 1 -0.00485600 -0.00800300 0.02724000 -0.00485600 -0.00800300 0.02724000 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.40168183 7.19220423 16.29416083 T 2 -0.81616600 0.10118900 -0.26009300 -0.81616600 0.10118900 -0.26009300 -C 5.85319648 6.28795319 17.04730500 T 2 -0.09322300 -0.04926100 -0.13560900 -0.09322300 -0.04926100 -0.13560900 -H 8.10665385 7.56720719 17.29002648 T 2 0.25177800 -0.00861700 0.17298700 0.25177800 -0.00861700 0.17298700 -H 9.76945346 8.23753344 15.19469266 T 2 -0.05516700 -0.14431300 -0.03188100 -0.05516700 -0.14431300 -0.03188100 -O 8.93299483 8.40520926 15.67724272 T 2 -0.00599600 -0.07569000 -0.05657700 -0.00599600 -0.07569000 -0.05657700 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.39352873 energy=-230.39352873 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.31472327 5.99671924 14.41633928 T 1 0.00543900 -0.00401300 -0.00066700 0.00543900 -0.00401300 -0.00066700 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.21742407 13.98985797 10.05685327 T 1 0.00526300 0.00631400 0.00619800 0.00526300 0.00631400 0.00619800 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.12039821 3.73572560 17.02043414 T 1 0.02468400 0.01091700 -0.02211100 0.02468400 0.01091700 -0.02211100 -Rb 4.28843684 8.15323174 11.40212903 T 1 0.01485500 -0.01345100 0.01499300 0.01485500 -0.01345100 0.01499300 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.27355503 11.44289095 13.19470781 T 1 0.00610800 0.00485400 -0.00385200 0.00610800 0.00485400 -0.00385200 -Rb 8.29635305 0.83822863 14.50237145 T 1 0.00512700 -0.01726300 -0.00920600 0.00512700 -0.01726300 -0.00920600 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.23146443 10.85345456 14.10846320 T 1 0.00920700 -0.01848000 0.01985400 0.00920700 -0.01848000 0.01985400 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.83126937 4.80284057 16.58352924 T 1 -0.03792100 -0.02534800 -0.03362400 -0.03792100 -0.02534800 -0.03362400 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23650268 13.26565331 11.31031311 T 1 0.00300200 0.00042100 -0.00299500 0.00300200 0.00042100 -0.00299500 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.37751214 6.69272115 13.08517663 T 1 0.01123100 0.02149400 -0.06724400 0.01123100 0.02149400 -0.06724400 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36619677 1.11709159 16.01722005 T 1 -0.00581100 -0.00132800 -0.00316300 -0.00581100 -0.00132800 -0.00316300 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.83338287 8.34752990 12.90996608 T 1 -0.00042700 0.00987200 0.00734500 -0.00042700 0.00987200 0.00734500 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.75521057 5.92236892 15.79667051 T 1 0.53690700 0.25104000 0.18312000 0.53690700 0.25104000 0.18312000 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.22809362 13.02235739 12.47435463 T 1 0.00236300 -0.00247900 0.00435800 0.00236300 -0.00247900 0.00435800 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.44934994 3.14377679 16.72280430 T 1 -0.01581300 0.01046200 -0.00310500 -0.01581300 0.01046200 -0.00310500 -Se 0.74488521 8.19135519 11.32827772 T 1 0.00976800 -0.00494000 -0.00068600 0.00976800 -0.00494000 -0.00068600 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.14094181 5.87349732 14.02305084 T 1 0.15765900 -0.02748100 0.13548200 0.15765900 -0.02748100 0.13548200 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72395829 13.65141686 9.94095877 T 1 -0.00224100 0.01064600 -0.00208600 -0.00224100 0.01064600 -0.00208600 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83508411 11.33995405 12.54357807 T 1 -0.00043500 -0.00186900 -0.00009200 -0.00043500 -0.00186900 -0.00009200 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67763820 12.98782421 10.83308521 T 1 -0.00081500 0.00160900 0.00211900 -0.00081500 0.00160900 0.00211900 -Se 11.81026302 0.91144290 14.39679342 T 1 0.00774900 -0.00240300 0.00437700 0.00774900 -0.00240300 0.00437700 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.83645006 10.27165462 13.67259474 T 1 0.01576900 0.00336200 -0.01635600 0.01576900 0.00336200 -0.01635600 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.54341947 3.75174673 15.77141802 T 1 -0.13761500 -0.10435400 0.05444300 -0.13761500 -0.10435400 0.05444300 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.84254193 6.35693644 13.06606734 T 1 -0.00120500 -0.00880500 0.01243000 -0.00120500 -0.00880500 0.01243000 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.52269322 7.17809753 16.33310261 T 2 -0.57575300 -0.05519300 -0.22123600 -0.57575300 -0.05519300 -0.22123600 -C 5.86667859 6.29725580 17.06662319 T 2 -0.05498600 -0.03516100 -0.09459000 -0.05498600 -0.03516100 -0.09459000 -H 8.07131189 7.56833181 17.26760790 T 2 0.16424400 0.00472800 0.11477900 0.16424400 0.00472800 0.11477900 -H 9.77730861 8.26221857 15.20079431 T 2 -0.07587000 -0.10286300 -0.03410900 -0.07587000 -0.10286300 -0.03410900 -O 8.93880074 8.41325113 15.68560120 T 2 -0.04567500 -0.00907000 -0.03598900 -0.04567500 -0.00907000 -0.03598900 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.26355632 energy=-230.26355632 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.31400449 5.99746801 14.41623319 T 1 0.00083100 -0.00042400 0.00000400 0.00083100 -0.00042400 0.00000400 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.21661256 13.98883826 10.05582009 T 1 0.00341700 0.00350800 0.00461800 0.00341700 0.00350800 0.00461800 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.11438207 3.73320201 17.02457909 T 1 0.00960900 0.00720100 -0.00422300 0.00960900 0.00720100 -0.00422300 -Rb 4.28565665 8.15585457 11.39914326 T 1 0.00655300 -0.00490300 0.00610500 0.00655300 -0.00490300 0.00610500 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.27278557 11.44222118 13.19514422 T 1 0.00444900 0.00397900 -0.00171400 0.00444900 0.00397900 -0.00171400 -Rb 8.29490802 0.84251685 14.50386713 T 1 0.00659300 -0.01538400 -0.00480000 0.00659300 -0.01538400 -0.00480000 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.22968137 10.85757435 14.10305892 T 1 0.00708900 -0.00996400 0.01390100 0.00708900 -0.00996400 0.01390100 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.84046528 4.80531567 16.58980060 T 1 -0.03024200 0.00003500 -0.01400400 -0.03024200 0.00003500 -0.01400400 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23646565 13.26600225 11.31010719 T 1 0.00025200 0.00041100 0.00017300 0.00025200 0.00041100 0.00017300 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.37541150 6.68901892 13.09705256 T 1 0.01907800 0.01117300 -0.02437100 0.01907800 0.01117300 -0.02437100 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36720259 1.11661903 16.01707496 T 1 0.00018300 -0.00342700 -0.00344200 0.00018300 -0.00342700 -0.00344200 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.83233321 8.34716021 12.91052218 T 1 0.00252700 0.00445500 -0.00162700 0.00252700 0.00445500 -0.00162700 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.63833826 5.86514015 15.75673061 T 1 0.15180900 0.05900800 0.03132900 0.15180900 0.05900800 0.03132900 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.22780907 13.02327037 12.47396141 T 1 0.00215600 -0.00045200 0.00329100 0.00215600 -0.00045200 0.00329100 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.45286922 3.14120297 16.72356870 T 1 -0.00445000 0.00412800 -0.00128300 -0.00445000 0.00412800 -0.00128300 -Se 0.74396045 8.19297845 11.32746973 T 1 0.00342000 -0.00721700 0.00262100 0.00342000 -0.00721700 0.00262100 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.10559932 5.87983179 13.99145797 T 1 0.05482400 0.01129400 0.04683200 0.05482400 0.01129400 0.04683200 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72371845 13.65029830 9.94096925 T 1 -0.00167200 0.00511000 -0.00208700 -0.00167200 0.00511000 -0.00208700 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83543254 11.34028076 12.54362579 T 1 0.00015900 0.00027000 0.00108300 0.00015900 0.00027000 0.00108300 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67827729 12.98880805 10.83311416 T 1 -0.00216700 -0.00026300 0.00005500 -0.00216700 -0.00026300 0.00005500 -Se 11.81033016 0.91141675 14.39730924 T 1 0.00358300 -0.00040500 0.00167700 0.00358300 -0.00040500 0.00167700 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.83413209 10.27075501 13.67502168 T 1 0.01070200 0.00552300 -0.01229000 0.01070200 0.00552300 -0.01229000 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.57157198 3.77785906 15.75679604 T 1 -0.05176500 -0.05142800 0.02480200 -0.05176500 -0.05142800 0.02480200 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.84218456 6.35651648 13.06321114 T 1 0.00509000 0.00245000 0.00353200 0.00509000 0.00245000 0.00353200 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.64995087 7.19185023 16.38807961 T 2 -0.14980200 -0.03954600 -0.05460000 -0.14980200 -0.03954600 -0.05460000 -C 5.88024415 6.30513125 17.08786657 T 2 0.00776000 -0.00767700 -0.02053500 0.00776000 -0.00767700 -0.02053500 -H 8.03523361 7.56831354 17.23782455 T 2 0.04645000 0.00243600 0.02522100 0.04645000 0.00243600 0.02522100 -H 9.79373941 8.28447561 15.20785024 T 2 -0.05090300 -0.04471300 -0.02174300 -0.05090300 -0.04471300 -0.02174300 -O 8.94961282 8.41455403 15.69066436 T 2 -0.04577300 -0.00913200 -0.02221000 -0.04577300 -0.00913200 -0.02221000 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.23975579 energy=-230.23975579 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.31395439 5.99760891 14.41544701 T 1 0.00164800 0.00030600 -0.00036900 0.00164800 0.00030600 -0.00036900 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.21514222 13.98688836 10.05356324 T 1 0.00415600 -0.00212300 0.00396900 0.00415600 -0.00212300 0.00396900 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.10538539 3.72711380 17.03071837 T 1 -0.00087300 0.00048600 0.00158400 -0.00087300 0.00048600 0.00158400 -Rb 4.28059144 8.15927404 11.39356623 T 1 0.00052600 0.00281400 -0.00083400 0.00052600 0.00281400 -0.00083400 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.27068300 11.44009671 13.19592782 T 1 0.00197400 0.00052300 -0.00079200 0.00197400 0.00052300 -0.00079200 -Rb 8.29157392 0.85170400 14.50757629 T 1 0.00195000 -0.00207300 0.00211700 0.00195000 -0.00207300 0.00211700 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.22831089 10.86428838 14.09213117 T 1 -0.00049800 0.00250700 -0.00454900 -0.00049800 0.00250700 -0.00454900 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.86573304 4.80141321 16.60013323 T 1 0.00432700 -0.00447200 -0.00031400 0.00432700 -0.00447200 -0.00031400 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23680052 13.26608501 11.30929479 T 1 0.00035000 0.00008600 -0.00171900 0.00035000 0.00008600 -0.00171900 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.36391344 6.68107194 13.11342252 T 1 -0.00040900 -0.00010500 -0.00319300 -0.00040900 -0.00010500 -0.00319300 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36809992 1.11591033 16.01682176 T 1 0.00314200 0.00189800 0.00122800 0.00314200 0.00189800 0.00122800 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.83010868 8.34561862 12.91209315 T 1 0.00033100 -0.00341200 -0.00020600 0.00033100 -0.00341200 -0.00020600 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.52207561 5.81118918 15.73575847 T 1 -0.00486700 0.00657600 -0.01055300 -0.00486700 0.00657600 -0.01055300 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.22719862 13.02400377 12.47214566 T 1 0.00103200 0.00672300 0.00715600 0.00103200 0.00672300 0.00715600 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.45842015 3.13919137 16.72410463 T 1 0.00662200 -0.00575500 -0.00140500 0.00662200 -0.00575500 -0.00140500 -Se 0.73812510 8.19595912 11.32597858 T 1 0.00091100 -0.00050000 -0.00149400 0.00091100 -0.00050000 -0.00149400 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 5.05512578 5.88442952 13.95530440 T 1 0.01356900 -0.00408200 0.01581700 0.01356900 -0.00408200 0.01581700 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72398783 13.64959028 9.94100887 T 1 -0.00535100 0.00363200 -0.00241100 -0.00535100 0.00363200 -0.00241100 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83600308 11.34006239 12.54424765 T 1 0.00399900 0.00424100 -0.00082700 0.00399900 0.00424100 -0.00082700 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67907817 12.98934163 10.83240552 T 1 -0.00537200 -0.00150500 0.00343700 -0.00537200 -0.00150500 0.00343700 -Se 11.81010308 0.91151320 14.39782741 T 1 0.00376400 -0.00308500 0.00269100 0.00376400 -0.00308500 0.00269100 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.82750726 10.26645373 13.68050697 T 1 -0.00123100 0.00584800 -0.00373800 -0.00123100 0.00584800 -0.00373800 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.61044640 3.82355754 15.74067722 T 1 -0.00081300 0.00108900 -0.00284900 -0.00081300 0.00108900 -0.00284900 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.83954475 6.35545008 13.05996787 T 1 0.00042300 0.00240200 0.00048400 0.00042300 0.00240200 0.00048400 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.76306888 7.23251638 16.44564468 T 2 0.00594800 -0.00164000 -0.00038400 0.00594800 -0.00164000 -0.00038400 -C 5.87923654 6.31485824 17.10395109 T 2 0.00050500 -0.00076300 0.00227800 0.00050500 -0.00076300 0.00227800 -H 8.00737600 7.55930417 17.20121504 T 2 0.01184700 0.00863300 -0.01868300 0.01184700 0.00863300 -0.01868300 -H 9.82840901 8.31706676 15.22044978 T 2 0.00238800 -0.00538900 -0.00170900 0.00238800 -0.00538900 -0.00170900 -O 8.97717041 8.41711734 15.70139965 T 2 -0.00153100 -0.00963000 0.00464500 -0.00153100 -0.00963000 0.00464500 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.28021751 energy=-230.28021751 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.29587749 5.99324386 14.41357697 T 1 -0.00158200 0.00064800 -0.00130000 -0.00158200 0.00064800 -0.00130000 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.20706336 13.97680090 10.04375782 T 1 0.00196000 -0.00274100 -0.00008800 0.00196000 -0.00274100 -0.00008800 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.07461566 3.69703636 17.05446866 T 1 -0.00401700 -0.00461700 0.00537400 -0.00401700 -0.00461700 0.00537400 -Rb 4.27435228 8.16029813 11.39385404 T 1 0.00035800 0.00137800 -0.00004900 0.00035800 0.00137800 -0.00004900 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.26112768 11.42958147 13.19946206 T 1 0.00177100 -0.00025500 0.00023200 0.00177100 -0.00025500 0.00023200 -Rb 8.28085762 0.87800830 14.52236435 T 1 -0.00402400 0.00724300 0.00199000 -0.00402400 0.00724300 0.00199000 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.22192027 10.87974775 14.04346654 T 1 0.00198400 0.00320100 -0.01271500 0.00198400 0.00320100 -0.01271500 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 10.94800723 4.77665616 16.61488277 T 1 0.01937500 -0.01023400 0.00248400 0.01937500 -0.01023400 0.00248400 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.23397106 13.26848035 11.29962203 T 1 -0.00272800 -0.00317300 -0.00127600 -0.00272800 -0.00317300 -0.00127600 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.32058910 6.68883362 13.15864090 T 1 -0.01116700 -0.00026300 0.00823200 -0.01116700 -0.00026300 0.00823200 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.37037174 1.11198078 16.02109826 T 1 0.00167200 0.01056000 0.00612600 0.00167200 0.01056000 0.00612600 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.82535872 8.33302199 12.91440765 T 1 -0.00140100 0.00030900 0.00381100 -0.00140100 0.00030900 0.00381100 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.36590339 5.75931995 15.74190261 T 1 -0.03567900 -0.01082900 -0.00224500 -0.03567900 -0.01082900 -0.00224500 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.21645012 13.03674737 12.46622002 T 1 -0.00106800 0.00388500 0.00205700 -0.00106800 0.00388500 0.00205700 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.47507243 3.13008421 16.72789975 T 1 0.00174200 -0.00439000 -0.00315000 0.00174200 -0.00439000 -0.00315000 -Se 0.73189807 8.19955285 11.32613846 T 1 0.00147700 0.00057400 -0.00300500 0.00147700 0.00057400 -0.00300500 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94986232 5.84393124 13.94676711 T 1 -0.02652900 -0.00857000 -0.00335500 -0.02652900 -0.00857000 -0.00335500 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.72054940 13.64484361 9.94562832 T 1 0.00110300 -0.00824900 0.00048800 0.00110300 -0.00824900 0.00048800 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.83400291 11.34420164 12.54396286 T 1 0.00057800 0.00095000 0.00064300 0.00057800 0.00095000 0.00064300 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67587069 12.99405553 10.83218366 T 1 -0.00012300 0.00098700 0.00052100 -0.00012300 0.00098700 0.00052100 -Se 11.80301172 0.90974134 14.41180047 T 1 -0.00402700 -0.00399500 -0.00031100 -0.00402700 -0.00399500 -0.00031100 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81947903 10.23864849 13.72478679 T 1 -0.00058700 -0.00587000 0.01316200 -0.00058700 -0.00587000 0.01316200 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.66710360 3.91774161 15.70659102 T 1 0.01635300 0.02043500 -0.00929300 0.01635300 0.02043500 -0.00929300 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.80633009 6.35921348 13.03247478 T 1 -0.00810900 -0.00129600 -0.00345100 -0.00810900 -0.00129600 -0.00345100 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.99147555 7.34261292 16.51584942 T 2 0.05935200 0.02481600 0.00913800 0.05935200 0.02481600 0.00913800 -C 5.82588848 6.31543019 17.13322210 T 2 -0.00846600 0.00526300 0.00763400 -0.00846600 0.00526300 0.00763400 -H 8.07261795 7.56891597 17.11641669 T 2 0.01571100 0.00213700 -0.01901900 0.01571100 0.00213700 -0.01901900 -H 10.01622178 8.43970345 15.27694614 T 2 0.05812800 0.02109100 0.00285500 0.05812800 0.02109100 0.00285500 -O 9.14642961 8.47626204 15.74416619 T 2 0.04258300 0.00892300 0.00546500 0.04258300 0.00892300 0.00546500 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.33437978 energy=-230.33437978 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.28026359 5.98567122 14.41916480 T 1 0.00113400 -0.00412300 0.00349800 0.00113400 -0.00412300 0.00349800 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.19707249 13.95931449 10.02717096 T 1 -0.00531000 0.00049600 -0.00450900 -0.00531000 0.00049600 -0.00450900 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.04240821 3.65312958 17.07805035 T 1 -0.00430500 -0.00521400 0.00489200 -0.00430500 -0.00521400 0.00489200 -Rb 4.26912041 8.15682350 11.39646609 T 1 -0.00060000 -0.00210500 0.00107100 -0.00060000 -0.00210500 0.00107100 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.23352016 11.40591045 13.21163774 T 1 0.00047300 0.00022700 0.00231200 0.00047300 0.00022700 0.00231200 -Rb 8.26912317 0.91744565 14.54775268 T 1 -0.00183800 0.00846100 0.00471900 -0.00183800 0.00846100 0.00471900 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.20381040 10.89452903 14.00080995 T 1 0.00231100 0.00157600 -0.00633700 0.00231100 0.00157600 -0.00633700 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.04070176 4.78029058 16.63380341 T 1 0.02038000 -0.00594900 0.00078500 0.02038000 -0.00594900 0.00078500 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.22641465 13.27399420 11.28167751 T 1 0.00283500 0.00399100 -0.00450300 0.00283500 0.00399100 -0.00450300 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.29267684 6.71408957 13.19574504 T 1 -0.00695500 0.00303000 0.00671700 -0.00695500 0.00303000 0.00671700 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36841169 1.10594301 16.01966232 T 1 0.00150100 -0.00322300 -0.00171200 0.00150100 -0.00322300 -0.00171200 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.81531054 8.31622864 12.92035892 T 1 -0.00066600 -0.00110900 0.00338500 -0.00066600 -0.00110900 0.00338500 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.25022618 5.73177813 15.75004895 T 1 -0.01893800 -0.00584700 -0.00199900 -0.01893800 -0.00584700 -0.00199900 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.19933482 13.04962905 12.45606218 T 1 -0.00233300 -0.00555600 -0.00609100 -0.00233300 -0.00555600 -0.00609100 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.48080501 3.11898022 16.73922928 T 1 0.01185600 -0.00377600 0.00003100 0.01185600 -0.00377600 0.00003100 -Se 0.72067159 8.21621461 11.32811461 T 1 0.00153000 0.00213100 -0.00380100 0.00153000 0.00213100 -0.00380100 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.86812316 5.79517275 13.94014860 T 1 -0.01469100 -0.00892200 -0.00021800 -0.01469100 -0.00892200 -0.00021800 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.71626526 13.63904331 9.94772036 T 1 -0.00437500 0.00402300 -0.00049400 -0.00437500 0.00402300 -0.00049400 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.82919015 11.34600422 12.54215489 T 1 -0.00051100 -0.00150200 -0.00074300 -0.00051100 -0.00150200 -0.00074300 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67283758 12.99859661 10.83332809 T 1 0.00119700 0.00052400 -0.00199000 0.00119700 0.00052400 -0.00199000 -Se 11.79295007 0.90488215 14.41779960 T 1 0.00200900 -0.00122900 0.00295200 0.00200900 -0.00122900 0.00295200 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.77469976 10.18914750 13.77548524 T 1 0.00337000 -0.00021600 -0.00036300 0.00337000 -0.00021600 -0.00036300 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.74594091 4.04811595 15.65232191 T 1 0.01346500 0.02585400 -0.01023200 0.01346500 0.02585400 -0.01023200 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.79186231 6.34884277 13.01617694 T 1 -0.00694100 -0.00281200 -0.00274000 -0.00694100 -0.00281200 -0.00274000 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 9.21026342 7.45720280 16.55226957 T 2 0.04686400 0.01793800 0.00263300 0.04686400 0.01793800 0.00263300 -C 5.74270809 6.29063990 17.15133743 T 2 -0.00817600 -0.00053900 -0.00169800 -0.00817600 -0.00053900 -0.00169800 -H 8.21228598 7.56995674 17.05722931 T 2 0.02573700 -0.00084000 -0.00941000 0.02573700 -0.00084000 -0.00941000 -H 10.17933846 8.62968598 15.32488388 T 2 0.03877600 0.03056400 0.00243100 0.03877600 0.03056400 0.00243100 -O 9.29176064 8.56870938 15.77738627 T 2 0.02996700 0.01500500 0.00246000 0.02996700 0.01500500 0.00246000 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-230.38457507 energy=-230.38457507 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.26012246 5.98437756 14.42908070 T 1 0.00054200 -0.00037500 0.00247700 0.00054200 -0.00037500 0.00247700 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.19211505 13.94889654 10.01410634 T 1 -0.00422800 0.00241900 -0.00385200 -0.00422800 0.00241900 -0.00385200 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 4.01007301 3.62350301 17.10629536 T 1 -0.00042000 -0.00185500 0.00421600 -0.00042000 -0.00185500 0.00421600 -Rb 4.26936153 8.14944953 11.40265882 T 1 0.00106600 -0.00200400 -0.00028200 0.00106600 -0.00200400 -0.00028200 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 1.22583724 11.39491309 13.22024823 T 1 0.00002300 -0.00107100 0.00119200 0.00002300 -0.00107100 0.00119200 -Rb 8.26517859 0.94526457 14.56427066 T 1 -0.00080500 0.00466900 0.00145700 -0.00080500 0.00466900 0.00145700 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.20266027 10.91747975 13.97525357 T 1 0.00499700 -0.00074000 -0.00069400 0.00499700 -0.00074000 -0.00069400 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.10583594 4.79920107 16.62354630 T 1 0.01144800 -0.00314700 -0.00303500 0.01144800 -0.00314700 -0.00303500 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.22155500 13.29213593 11.26364970 T 1 0.00126100 0.00158600 -0.00253700 0.00126100 0.00158600 -0.00253700 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.27334499 6.74982817 13.22863796 T 1 -0.00299100 0.00308600 0.00338100 -0.00299100 0.00308600 0.00338100 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.36757770 1.09905046 16.01880895 T 1 0.00199800 0.00204500 0.00041700 0.00199800 0.00204500 0.00041700 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 12.82010076 8.30393216 12.91910784 T 1 0.00160800 -0.00393800 -0.00251200 0.00160800 -0.00393800 -0.00251200 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.18077344 5.70389123 15.75684169 T 1 -0.00936600 -0.00163300 0.00309700 -0.00936600 -0.00163300 0.00309700 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.18972463 13.05739822 12.44951274 T 1 -0.00054200 -0.00715900 -0.00684600 -0.00054200 -0.00715900 -0.00684600 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.47885082 3.10414354 16.75765480 T 1 -0.00202000 -0.00273300 0.00095900 -0.00202000 -0.00273300 0.00095900 -Se 0.72153599 8.22074297 11.32494718 T 1 -0.00039800 0.00128000 0.00061800 -0.00039800 0.00128000 0.00061800 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.80630171 5.75461607 13.94736662 T 1 -0.00753700 -0.00556700 -0.00031500 -0.00753700 -0.00556700 -0.00031500 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 0.71500147 13.63344130 9.94880397 T 1 -0.00096400 -0.00033400 0.00119100 -0.00096400 -0.00033400 0.00119100 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.82830297 11.34622999 12.54156270 T 1 -0.00123900 -0.00236200 -0.00071900 -0.00123900 -0.00236200 -0.00071900 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.67136133 13.00314232 10.83273902 T 1 0.00234300 0.00339100 -0.00007900 0.00234300 0.00339100 -0.00007900 -Se 11.79184845 0.90450634 14.41689032 T 1 0.00019100 -0.00053200 0.00105900 0.00019100 -0.00053200 0.00105900 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.77411530 10.14898285 13.84332581 T 1 0.00666000 -0.00223800 0.00803100 0.00666000 -0.00223800 0.00803100 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 7.78585343 4.12280021 15.62137342 T 1 0.00726300 0.00786100 -0.00366100 0.00726300 0.00786100 -0.00366100 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 11.77892432 6.34987191 13.00169910 T 1 -0.00203200 0.00057700 -0.00116900 -0.00203200 0.00057700 -0.00116900 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 9.45015983 7.58573274 16.56012025 T 2 0.03275500 0.00804900 -0.00068400 0.03275500 0.00804900 -0.00068400 -C 5.68516237 6.25721246 17.16410956 T 2 -0.00328600 -0.00192100 -0.00076000 -0.00328600 -0.00192100 -0.00076000 -H 8.43419226 7.61789121 17.04743627 T 2 0.03031700 0.00387600 -0.00714800 0.03031700 0.00387600 -0.00714800 -H 10.35050155 8.84478427 15.33836014 T 2 0.01941700 0.01881600 -0.00157600 0.01941700 0.01881600 -0.00157600 -O 9.46733845 8.70103329 15.81700437 T 2 0.02005600 0.00962000 -0.00065700 0.02005600 0.00962000 -0.00065700 -65 -Lattice="13.721749305725098 0.0 -2.206625647924675e-15 -8.877743320447257e-16 14.498455047607422 -6.289059638977051 0.0 0.0 38.85085678100586" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-230.41398436 energy=-230.41398436 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-230.41519608 pbc="T T T" -Rb 1.40545440 1.02405071 9.56177950 F 0 0.00000000 0.00000000 0.00000000 0.03774900 -0.26354900 -0.26698900 0.00000000 -Rb 1.20803259 5.97566082 14.44630970 T 1 0.01546400 -0.00342900 0.00631700 0.01546400 -0.00342900 0.00631700 0.00000000 -Rb 1.40545440 10.68968719 8.60664415 F 0 0.00000000 0.00000000 0.00000000 0.07909800 -0.32459400 -0.06723100 0.00000000 -Rb 4.28012085 4.18944836 10.92452478 F 0 0.00000000 0.00000000 0.00000000 -0.11311600 -0.00286300 -0.38979100 0.00000000 -Rb 4.28012085 9.02226734 5.59059954 F 0 0.00000000 0.00000000 0.00000000 0.01410500 -0.32728900 -0.20430300 0.00000000 -Rb 4.21797040 13.96535679 10.03171551 T 1 0.00219000 -0.00400800 0.00318200 0.00219000 -0.00400800 0.00318200 0.00000000 -Rb 4.28012085 13.10609627 5.93968248 F 0 0.00000000 0.00000000 0.00000000 0.12614400 -0.02978100 -0.30364800 0.00000000 -Rb 3.95858040 3.65280335 17.20051490 T 1 -0.01145600 -0.02506600 -0.00412500 -0.01145600 -0.02506600 -0.00412500 0.00000000 -Rb 4.28394699 8.13736633 11.41875429 T 1 -0.00068800 0.00329400 -0.00443600 -0.00068800 0.00329400 -0.00443600 0.00000000 -Rb 1.40545440 1.77303934 13.59148741 F 0 0.00000000 0.00000000 0.00000000 0.18286700 0.24176100 -0.21530600 0.00000000 -Rb 1.40545440 6.60585785 8.25756216 F 0 0.00000000 0.00000000 0.00000000 0.19954800 -0.04611800 -0.43775100 0.00000000 -Rb 1.31285733 11.40996462 13.20324527 T 1 -0.00220900 0.00238100 -0.00103400 -0.00220900 0.00238100 -0.00103400 0.00000000 -Rb 8.26110853 0.96916429 14.58292027 T 1 -0.00695000 -0.00478000 -0.00638300 -0.00695000 -0.00478000 -0.00638300 0.00000000 -Rb 8.26632929 5.85686874 9.08421278 F 0 0.00000000 0.00000000 0.00000000 -0.11147600 -0.03341500 -0.27330500 0.00000000 -Rb 8.28272274 10.90770719 13.95122572 T 1 0.00237900 0.00228300 0.00121800 0.00237900 0.00228300 0.00121800 0.00000000 -Rb 11.14099550 13.85508537 5.11303186 F 0 0.00000000 0.00000000 0.00000000 -0.19995900 -0.05961900 -0.43079800 0.00000000 -Rb 11.13774189 4.68249664 16.67264786 T 1 0.00452800 -0.00114300 -0.01410200 0.00452800 -0.00114300 -0.01410200 0.00000000 -Rb 11.14099550 9.02226734 10.44695711 F 0 0.00000000 0.00000000 0.00000000 -0.22419100 0.24558400 -0.22697400 0.00000000 -Rb 11.14099550 3.44046021 11.75117445 F 0 0.00000000 0.00000000 0.00000000 -0.10678400 -0.38870600 -0.00575300 0.00000000 -Rb 11.14099550 8.27327824 6.41725016 F 0 0.00000000 0.00000000 0.00000000 -0.02404800 -0.25611800 -0.26752900 0.00000000 -Rb 11.24916481 13.27730878 11.26749855 T 1 0.00311000 0.00206600 -0.00139500 0.00311000 0.00206600 -0.00139500 0.00000000 -Rb 8.26632929 1.77303934 8.73512983 F 0 0.00000000 0.00000000 0.00000000 -0.02354600 -0.33607000 -0.19658500 0.00000000 -Rb 8.23312156 6.77041808 13.24979722 T 1 -0.00836100 -0.00766000 0.00716400 -0.00836100 -0.00766000 0.00716400 0.00000000 -Rb 8.26632929 11.43867612 7.77999353 F 0 0.00000000 0.00000000 0.00000000 0.13202900 0.03360800 -0.42209400 0.00000000 -Co 13.13409948 11.06418169 5.76514101 F 0 0.00000000 0.00000000 0.00000000 1.24965400 0.33902500 1.28596600 0.00000000 -Co 13.37270817 1.08755446 16.02649260 T 1 0.00685800 -0.01278300 -0.00115800 0.00685800 -0.01278300 -0.00115800 0.00000000 -Co 13.13409948 6.23136330 11.09906626 F 0 0.00000000 0.00000000 0.00000000 0.19326300 -0.25397900 0.01840600 0.00000000 -Co 13.13409948 13.48059082 7.95453501 F 0 0.00000000 0.00000000 0.00000000 -0.18383000 -0.26064100 0.15340000 0.00000000 -Co 13.13409948 3.81495380 8.90967131 F 0 0.00000000 0.00000000 0.00000000 -1.25458500 0.34231700 1.28317800 0.00000000 -Co 12.85861558 8.29668015 12.88084569 T 1 0.02244700 0.01779700 -0.01091200 0.02244700 0.01779700 -0.01091200 0.00000000 -Co 6.27322483 1.39854527 11.57663298 F 0 0.00000000 0.00000000 0.00000000 -0.00914500 -0.07048600 0.00047300 0.00000000 -Co 6.11313786 5.67441892 15.77382759 T 1 -0.01210000 0.03330600 -0.00712700 -0.01210000 0.03330600 -0.00712700 0.00000000 -Co 6.27322483 11.06418169 10.62149858 F 0 0.00000000 0.00000000 0.00000000 -0.01006700 -0.58918900 -0.22968900 0.00000000 -Co 6.23269397 13.04170401 12.45981316 T 1 0.00621100 0.01983500 0.00563500 0.00621100 0.01983500 0.00563500 0.00000000 -Co 6.27322483 3.81495380 13.76602888 F 0 0.00000000 0.00000000 0.00000000 -0.04301500 -0.71806900 -0.34864400 0.00000000 -Co 6.27322483 8.64777279 8.43210363 F 0 0.00000000 0.00000000 0.00000000 -0.00140800 -0.09644500 -0.04669200 0.00000000 -Se 0.73615193 13.10992408 5.93545771 F 0 0.00000000 0.00000000 0.00000000 -0.62213400 -0.70997200 0.11488400 0.00000000 -Se 0.48482999 3.08110929 16.78768718 T 1 0.01682200 0.00888000 -0.00679300 0.01682200 0.00888000 -0.00679300 0.00000000 -Se 0.75384615 8.19709595 11.29147749 T 1 -0.00973300 0.00739700 0.01307500 -0.00973300 0.00739700 0.01307500 0.00000000 -Se 4.94942331 1.02787828 9.55755568 F 0 0.00000000 0.00000000 0.00000000 0.45881200 0.22853400 0.89876600 0.00000000 -Se 4.75557667 5.72257957 13.95482739 T 1 0.01819400 -0.01902100 0.02339700 0.01819400 -0.01902100 0.02339700 0.00000000 -Se 4.94942331 10.69351488 8.60241938 F 0 0.00000000 0.00000000 0.00000000 0.42394700 -0.25269100 0.32468100 0.00000000 -Se 0.73615193 4.18562126 10.92874861 F 0 0.00000000 0.00000000 0.00000000 -0.47753000 0.11169200 -0.59091700 0.00000000 -Se 0.73615193 9.01843929 5.59482431 F 0 0.00000000 0.00000000 0.00000000 -0.74806300 0.96743700 0.02826700 0.00000000 -Se 0.73429806 13.62875286 9.93356256 T 1 0.00744500 -0.00339500 0.00648800 0.00744500 -0.00339500 0.00648800 0.00000000 -Se 4.94942331 1.76921177 13.59571218 F 0 0.00000000 0.00000000 0.00000000 0.52435800 0.34016900 -0.28401500 0.00000000 -Se 4.94942331 6.60202980 8.26178694 F 0 0.00000000 0.00000000 0.00000000 0.41173100 0.83086400 0.19100900 0.00000000 -Se 4.87417105 11.33006745 12.56976368 T 1 -0.00571900 -0.01277400 -0.01321600 -0.00571900 -0.01277400 -0.01321600 0.00000000 -Se 7.59702635 3.44428730 11.74694967 F 0 0.00000000 0.00000000 0.00000000 -0.55261300 -0.30528100 0.35492000 0.00000000 -Se 7.59702635 8.27710629 6.41302538 F 0 0.00000000 0.00000000 0.00000000 -0.47617700 0.18433100 0.92535200 0.00000000 -Se 7.69172789 12.99641809 10.82183155 T 1 -0.00022600 -0.00762200 0.01159800 -0.00022600 -0.00762200 0.01159800 0.00000000 -Se 11.77844892 0.89914494 14.44385453 T 1 0.00233200 -0.01057800 -0.02440300 0.00233200 -0.01057800 -0.02440300 0.00000000 -Se 11.81029749 5.86069679 9.07998800 F 0 0.00000000 0.00000000 0.00000000 0.63170100 -0.70023600 0.09871000 0.00000000 -Se 11.89724857 10.18705517 13.81145973 T 1 0.00380400 0.00639800 0.01258400 0.00380400 0.00639800 0.01258400 0.00000000 -Se 7.59702635 13.85125756 5.11725664 F 0 0.00000000 0.00000000 0.00000000 -0.39866300 0.78694000 0.26358900 0.00000000 -Se 7.79366662 4.17642430 15.61375860 T 1 0.00334600 0.00723600 -0.00744400 0.00334600 0.00723600 -0.00744400 0.00000000 -Se 7.59702635 9.01843929 10.45118189 F 0 0.00000000 0.00000000 0.00000000 -0.44818800 0.24867200 -0.22071900 0.00000000 -Se 11.81029749 1.76921177 8.73935461 F 0 0.00000000 0.00000000 0.00000000 0.77488800 0.98825200 0.05259000 0.00000000 -Se 11.74342666 6.38288266 12.96938006 T 1 -0.00557600 -0.01760100 0.00265300 -0.00557600 -0.01760100 0.00265300 0.00000000 -Se 11.81029749 11.43484843 7.78421831 F 0 0.00000000 0.00000000 0.00000000 0.47360900 0.11644600 -0.56525100 0.00000000 -C 9.80011986 7.60117672 16.50902771 T 2 0.01894000 0.02274300 0.01792600 0.01894000 0.02274300 0.01792600 0.00000000 -C 5.62328853 6.23789035 17.17982568 T 2 0.01395700 0.00159900 -0.01217600 0.01395700 0.00159900 -0.01217600 0.00000000 -H 8.78163953 7.58518474 16.99786314 T 2 0.00735500 0.00013700 -0.00247200 0.00735500 0.00013700 -0.00247200 0.00000000 -H 10.62792724 8.90961237 15.26636048 T 2 0.00192500 -0.01494900 -0.01276700 0.00192500 -0.01494900 -0.01276700 0.00000000 -O 9.75661465 8.70448389 15.76793880 T 2 0.02074700 0.02893500 0.01850200 0.02074700 0.02893500 0.01850200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz deleted file mode 100644 index 74c34e776..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_628_3261_0_100-1.xyz +++ /dev/null @@ -1,680 +0,0 @@ -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-433.99795727 energy=-433.99795727 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-434.01223395 pbc="T T T" -Ti 5.88059103 6.83407453 15.51777253 T 1 -0.00157400 0.02131600 -0.02230000 -0.00157400 0.02131600 -0.02230000 0.00000000 -Ti 8.80607204 1.69005944 15.50528252 T 1 0.00130800 0.00533800 -0.00874400 0.00130800 0.00533800 -0.00874400 0.00000000 -Ti 7.36460416 9.29914611 15.49045663 T 1 -0.00019200 -0.00635700 -0.00404600 -0.00019200 -0.00635700 -0.00404600 0.00000000 -Ti 10.22400504 4.24379914 15.51531935 T 1 0.01950400 0.01087200 0.01159200 0.01950400 0.01087200 0.01159200 0.00000000 -Ti 10.28520434 9.33005723 15.49163252 T 1 -0.00135900 -0.00853300 -0.00656200 -0.00135900 -0.00853300 -0.00656200 0.00000000 -Ti 7.39813951 4.21987225 15.51142586 T 1 0.03365600 -0.01352000 -0.02009600 0.03365600 -0.01352000 -0.02009600 0.00000000 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.02562800 0.14788200 0.21485000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00545600 0.07816400 0.64015800 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.22864100 0.03385600 0.44414300 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.02098800 -0.13500200 0.43943700 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.25445100 -0.03908800 0.32966500 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.03959000 -0.23784800 0.40901600 0.00000000 -Ti 8.88807557 6.81053196 15.50714511 T 1 0.00892900 -0.00011800 0.00383400 0.00892900 -0.00011800 0.00383400 0.00000000 -Sb 5.88194204 1.59170193 15.88496272 T 1 -0.01085100 -0.00736300 -0.02195200 -0.01085100 -0.00736300 -0.02195200 0.00000000 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00646300 0.04782600 -0.70590100 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00170200 -0.02376500 -0.66073900 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00029800 -0.05473300 -0.32398600 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00533700 -0.15383300 -0.37325200 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.14281700 0.12045500 -0.34048300 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.22797300 0.02080400 -0.39429800 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.13496000 0.12365100 -0.35269800 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.19730700 0.04132900 -0.38938000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00088900 0.09210800 0.82154700 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00047400 -0.09032300 0.66139900 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.11177600 -0.03915900 0.88704500 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12954000 0.07759700 0.57706800 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.11260900 -0.04775100 0.90300100 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.13802700 0.08335700 0.57604300 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00336000 0.00526900 -0.84165800 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00382700 -0.00157200 -0.22600200 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00720600 -0.11556600 -1.08549100 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01501100 0.05038900 -1.10390200 0.00000000 -Ti 0.00994820 6.82367640 15.52939229 T 1 -0.00524500 -0.01360400 0.00146000 -0.00524500 -0.01360400 0.00146000 0.00000000 -Ti 2.95543583 1.69039138 15.50563720 T 1 0.00974400 0.00461900 -0.01163400 0.00974400 0.00461900 -0.01163400 0.00000000 -Ti 1.47830098 9.32833828 15.49242111 T 1 0.00200100 -0.00602700 -0.00393200 0.00200100 -0.00602700 -0.00393200 0.00000000 -Ti 4.35292631 4.21845987 15.51245669 T 1 -0.00654000 -0.00231800 -0.00590300 -0.00654000 -0.00231800 -0.00590300 0.00000000 -Ti 4.39739610 9.30077903 15.48914875 T 1 0.00037800 -0.00385900 -0.00296000 0.00037800 -0.00385900 -0.00296000 0.00000000 -Ti 1.52901311 4.24661311 15.51407554 T 1 -0.00320700 0.00195700 0.00773900 -0.00320700 0.00195700 0.00773900 0.00000000 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.03196800 0.14534400 0.21657900 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00479700 0.08143600 0.51814200 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.24204500 -0.04059000 0.31937700 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.04599200 -0.23726500 0.40766200 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.23381900 0.03848300 0.44944200 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.02178200 -0.13635500 0.44042700 0.00000000 -Ti 2.86934554 6.81012590 15.51165183 T 1 -0.00102100 0.00788600 -0.00580700 -0.00102100 0.00788600 -0.00580700 0.00000000 -Sb 0.00867033 1.65430414 15.92031144 T 1 0.00077800 0.01480900 -0.01853600 0.00077800 0.01480900 -0.01853600 0.00000000 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00482400 0.05862800 -0.69597000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.01703400 -0.02759100 -0.66248200 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00098300 -0.03851700 -0.37291200 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00425200 -0.15719800 -0.37418800 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.14082800 0.12687700 -0.35298800 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.19911100 0.04268900 -0.38762000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.14135100 0.12065100 -0.34257500 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.22740300 0.01928500 -0.39667000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00529800 0.09351400 0.82176900 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00159400 -0.08543600 0.68125700 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.10912400 -0.04632100 0.90364300 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.13433200 0.08408900 0.58068000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.11252900 -0.03898800 0.88559100 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.12660500 0.07594800 0.57543500 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00443900 0.00664200 -0.83997000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00114900 0.01011700 -0.21398200 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00484300 -0.11548200 -1.07387400 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01176600 0.04916100 -1.10387500 0.00000000 -O 5.87670755 5.11723804 16.74419776 T 2 -0.00080900 -0.02355500 0.01803700 -0.00080900 -0.02355500 0.01803700 0.00000000 -H 5.88250457 5.09842086 17.72078485 T 2 -0.00284600 0.00528500 0.00133100 -0.00284600 0.00528500 0.00133100 0.00000000 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.74526252 energy=-433.74526252 pbc="T T T" -Ti 5.87476358 6.83315717 15.46975665 T 1 0.07574900 0.02430500 -0.04789600 0.07574900 0.02430500 -0.04789600 -Ti 8.78537787 1.70110191 15.50765998 T 1 -0.00503800 0.01181300 0.00182700 -0.00503800 0.01181300 0.00182700 -Ti 7.36590504 9.31809500 15.48037775 T 1 0.00934900 -0.00485000 0.00915600 0.00934900 -0.00485000 0.00915600 -Ti 10.22622020 4.26747112 15.51969030 T 1 -0.01233400 -0.01653400 -0.00476500 -0.01233400 -0.01653400 -0.00476500 -Ti 10.27831654 9.32535530 15.49148614 T 1 0.00656400 -0.00367100 0.00409200 0.00656400 -0.00367100 0.00409200 -Ti 7.40000377 4.22680246 15.54798745 T 1 0.04743900 -0.04784000 -0.00172200 0.04743900 -0.04784000 -0.00172200 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.90055289 6.81382737 15.52256534 T 1 -0.01560300 -0.00434900 0.00324300 -0.01560300 -0.00434900 0.00324300 -Sb 5.86861721 1.59019356 15.87095804 T 1 0.00804700 0.00600800 0.01687600 0.00804700 0.00600800 0.01687600 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -0.00285856 6.82340768 15.53306957 T 1 0.00541500 -0.00841800 0.00575700 0.00541500 -0.00841800 0.00575700 -Ti 2.93289994 1.68185785 15.50287758 T 1 0.01350400 -0.00562800 0.00387000 0.01350400 -0.00562800 0.00387000 -Ti 1.47297548 9.33853779 15.48706456 T 1 0.00541400 -0.00764100 0.01212900 0.00541400 -0.00764100 0.01212900 -Ti 4.35196120 4.20962208 15.47044348 T 1 0.00004600 -0.07024900 -0.07017800 0.00004600 -0.07024900 -0.07017800 -Ti 4.39059768 9.28222998 15.49830619 T 1 0.02859000 -0.01468100 -0.00073800 0.02859000 -0.01468100 -0.00073800 -Ti 1.53133539 4.24343504 15.52128177 T 1 0.03445900 0.00325300 0.00336300 0.03445900 0.00325300 0.00336300 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.88772229 6.80122773 15.50424922 T 1 -0.08675000 0.04879200 -0.06370100 -0.08675000 0.04879200 -0.06370100 -Sb -0.00898643 1.65898301 15.91183151 T 1 0.01266400 0.00141600 -0.00049000 0.01266400 0.00141600 -0.00049000 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 5.79698237 5.15449385 16.70186777 T 2 -0.13731400 0.07940700 -0.03746600 -0.13731400 0.07940700 -0.03746600 -H 5.21091531 5.48223609 17.41952377 T 2 0.26326600 -0.15084800 0.51182700 0.26326600 -0.15084800 0.51182700 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.36830665 energy=-433.36830665 pbc="T T T" -Ti 5.80383088 6.81253472 15.51269706 T 1 0.00147800 0.02029600 -0.00067700 0.00147800 0.02029600 -0.00067700 -Ti 8.78853501 1.69176893 15.50731752 T 1 -0.00080900 -0.00592700 -0.00184100 -0.00080900 -0.00592700 -0.00184100 -Ti 7.35034510 9.32467957 15.47761988 T 1 0.00080900 0.00060900 -0.00071100 0.00080900 0.00060900 -0.00071100 -Ti 10.24369810 4.27972015 15.52134092 T 1 0.00054200 0.00069400 -0.00342100 0.00054200 0.00069400 -0.00342100 -Ti 10.27320357 9.33162606 15.48948119 T 1 -0.00506000 0.00301200 -0.00272500 -0.00506000 0.00301200 -0.00272500 -Ti 7.35728826 4.27021935 15.55208564 T 1 -0.00748500 -0.00039100 0.00844900 -0.00748500 -0.00039100 0.00844900 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.91430639 6.81182960 15.52144639 T 1 -0.00196300 0.00233600 -0.00048900 -0.00196300 0.00233600 -0.00048900 -Sb 5.86592967 1.59110947 15.85614712 T 1 -0.00042500 -0.00534200 -0.00216800 -0.00042500 -0.00534200 -0.00216800 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.74001437 6.83140768 15.53143605 T 1 -0.00472600 0.00700700 0.00374700 -0.00472600 0.00700700 0.00374700 -Ti 2.91927203 1.69110725 15.50353443 T 1 -0.00247700 -0.00210500 0.00006900 -0.00247700 -0.00210500 0.00006900 -Ti 1.46520221 9.34597015 15.48030761 T 1 0.00532600 0.00746400 -0.00237700 0.00532600 0.00746400 -0.00237700 -Ti 4.35133282 4.27479454 15.53481668 T 1 -0.01172900 -0.00431100 -0.00472800 -0.01172900 -0.00431100 -0.00472800 -Ti 4.36619072 9.29530928 15.50188132 T 1 -0.00296800 0.00121800 -0.00373900 -0.00296800 0.00121800 -0.00373900 -Ti 1.49580322 4.23986957 15.52059143 T 1 -0.00044800 0.00071100 -0.00046600 -0.00044800 0.00071100 -0.00046600 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.96499743 6.75055858 15.56228111 T 1 -0.00252900 0.00308300 -0.00588000 -0.00252900 0.00308300 -0.00588000 -Sb -0.01420723 1.65914292 15.91496848 T 1 0.00535100 -0.00087800 0.00205300 0.00535100 -0.00087800 0.00205300 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 5.92634781 5.07940752 16.73159495 T 2 0.01579400 -0.00277000 0.00245900 0.01579400 -0.00277000 0.00245900 -H 4.95209210 5.63931881 16.96388297 T 2 -0.01845400 -0.00503800 -0.00282400 -0.01845400 -0.00503800 -0.00282400 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-433.83878012 energy=-433.83878012 pbc="T T T" -Ti 5.79510916 6.77950220 15.55199242 T 1 -0.07563600 -0.32932700 0.40136500 -0.07563600 -0.32932700 0.40136500 -Ti 8.79109241 1.68623876 15.50715289 T 1 0.02803700 -0.06110600 -0.00067600 0.02803700 -0.06110600 -0.00067600 -Ti 7.35049235 9.32377688 15.47906542 T 1 0.00042000 -0.01046800 0.01603300 0.00042000 -0.01046800 0.01603300 -Ti 10.25164584 4.27971107 15.52031481 T 1 0.07833400 0.00020800 -0.01575500 0.07833400 0.00020800 -0.01575500 -Ti 10.27270079 9.33141349 15.48925691 T 1 -0.00862100 -0.00012400 -0.00152200 -0.00862100 -0.00012400 -0.00152200 -Ti 7.36261244 4.26481951 15.54660844 T 1 0.05157400 -0.05414400 -0.03516900 0.05157400 -0.05414400 -0.03516900 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.91530676 6.81485364 15.52254084 T 1 0.01181400 0.02820500 0.00947200 0.01181400 0.02820500 0.00947200 -Sb 5.86472425 1.58950415 15.85364062 T 1 -0.01230700 -0.01861600 -0.02985800 -0.01230700 -0.01861600 -0.02985800 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.74349506 6.83088871 15.53171795 T 1 0.02799400 -0.00093300 0.00831100 0.02799400 -0.00093300 0.00831100 -Ti 2.92045577 1.69107512 15.50467759 T 1 0.01129200 0.00271700 0.01144200 0.01129200 0.00271700 0.01144200 -Ti 1.46637203 9.34231885 15.48071674 T 1 0.01534100 -0.02699000 0.00403300 0.01534100 -0.02699000 0.00403300 -Ti 4.38121321 4.29754254 15.57917968 T 1 0.29027000 0.21327100 0.44797000 0.29027000 0.21327100 0.44797000 -Ti 4.36336654 9.29996107 15.49634661 T 1 -0.02902500 0.04703400 -0.04739800 -0.02902500 0.04703400 -0.04739800 -Ti 1.49093697 4.24006184 15.51637099 T 1 -0.04891700 -0.00357900 -0.04360200 -0.04891700 -0.00357900 -0.04360200 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.99038514 6.73697909 15.59253422 T 1 0.23845700 -0.13856300 0.30136500 0.23845700 -0.13856300 0.30136500 -Sb 11.73405588 1.65772253 15.91436277 T 1 0.01345400 -0.01026300 -0.00578700 0.01345400 -0.01026300 -0.00578700 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.04116504 5.02056587 16.68424455 T 2 1.17264600 -0.58780700 -0.46952400 1.17264600 -0.58780700 -0.46952400 -H 4.76031567 5.74437352 16.90030522 T 2 -1.96507200 1.08708800 -0.66587500 -1.96507200 1.08708800 -0.66587500 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-434.64753758 energy=-434.64753758 pbc="T T T" -Ti 5.80081945 6.74672879 15.58811865 T 1 0.03199500 -0.24981300 0.29689300 0.03199500 -0.24981300 0.29689300 -Ti 8.79583452 1.67739260 15.50654546 T 1 0.03554300 -0.07359100 -0.01060400 0.03554300 -0.07359100 -0.01060400 -Ti 7.35115819 9.31992991 15.48069601 T 1 0.01258200 -0.01950500 0.02931200 0.01258200 -0.01950500 0.02931200 -Ti 10.26361177 4.27962063 15.51812629 T 1 0.10329300 -0.00559600 -0.02547000 0.10329300 -0.00559600 -0.02547000 -Ti 10.27230890 9.33027818 15.48948509 T 1 -0.00518700 -0.00380800 0.00235800 -0.00518700 -0.00380800 0.00235800 -Ti 7.39497798 4.24582427 15.52840960 T 1 0.25595700 -0.17028200 -0.17675500 0.25595700 -0.17028200 -0.17675500 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.91859373 6.81937653 15.52356507 T 1 0.02042600 0.03351200 0.01308200 0.02042600 0.03351200 0.01308200 -Sb 5.86245252 1.58634669 15.85062894 T 1 -0.00715500 -0.03285900 -0.03441000 -0.00715500 -0.03285900 -0.03441000 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.74736074 6.83064871 15.53222272 T 1 0.03490300 -0.00346200 0.00831700 0.03490300 -0.00346200 0.00831700 -Ti 2.92280759 1.69249138 15.50612195 T 1 0.01425600 0.00530000 0.01896900 0.01425600 0.00530000 0.01896900 -Ti 1.46919289 9.33923384 15.48097402 T 1 0.02620700 -0.03419700 0.00541100 0.02620700 -0.03419700 0.00541100 -Ti 4.41373260 4.30865899 15.62142521 T 1 0.30835800 0.11337500 0.37078300 0.30835800 0.11337500 0.37078300 -Ti 4.35973650 9.29979711 15.49228487 T 1 -0.01672700 0.00865500 -0.04088500 -0.01672700 0.00865500 -0.04088500 -Ti 1.49116705 4.23861094 15.51170038 T 1 -0.00802300 0.00868900 -0.03055600 -0.00802300 0.00868900 -0.03055600 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.00856934 6.72485802 15.62113218 T 1 0.15441700 -0.08858100 0.24540200 0.15441700 -0.08858100 0.24540200 -Sb 11.73631959 1.65618319 15.91267325 T 1 0.02726900 -0.01054800 -0.00565300 0.02726900 -0.01054800 -0.00565300 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.10498079 4.99406139 16.64240068 T 2 0.53361800 -0.22945500 -0.33030100 0.53361800 -0.22945500 -0.33030100 -H 4.54207696 5.86363951 16.82226544 T 2 -1.84149100 0.99017700 -0.64453400 -1.84149100 0.99017700 -0.64453400 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.11541164 energy=-435.11541164 pbc="T T T" -Ti 5.81116135 6.72626484 15.61366138 T 1 0.01739200 -0.06377600 0.12009900 0.01739200 -0.06377600 0.12009900 -Ti 8.80439172 1.66445896 15.50335731 T 1 0.03662700 -0.03624600 -0.00481100 0.03662700 -0.03624600 -0.00481100 -Ti 7.35879975 9.31120554 15.48696155 T 1 0.00279900 -0.03721100 0.02189100 0.00279900 -0.03721100 0.02189100 -Ti 10.28168455 4.27303972 15.51180776 T 1 0.08025800 -0.01845400 -0.02186900 0.08025800 -0.01845400 -0.02186900 -Ti 10.27369746 9.32867064 15.49027820 T 1 0.01258200 -0.00569400 0.00889700 0.01258200 -0.00569400 0.00889700 -Ti 7.42975677 4.22335902 15.51047162 T 1 0.10269000 -0.05375800 -0.06661500 0.10269000 -0.05375800 -0.06661500 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.92306617 6.82481983 15.52709576 T 1 0.01497100 0.01126200 0.00365400 0.01497100 0.01126200 0.00365400 -Sb 5.86410274 1.58026920 15.84538320 T 1 -0.00023100 -0.02090600 -0.02697200 -0.00023100 -0.02090600 -0.02697200 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.75181726 6.83052191 15.53234780 T 1 0.00694300 0.00066900 0.00887000 0.00694300 0.00066900 0.00887000 -Ti 2.92806292 1.69153827 15.50876388 T 1 0.02332400 0.01405800 0.01333600 0.02332400 0.01405800 0.01333600 -Ti 1.47461373 9.33365219 15.48254544 T 1 0.01565400 0.00191900 0.00117500 0.01565400 0.00191900 0.00117500 -Ti 4.44333904 4.31713753 15.66441224 T 1 0.07669400 0.03835800 0.14330500 0.07669400 0.03835800 0.14330500 -Ti 4.36250664 9.30073051 15.48708261 T 1 -0.02038800 0.01338100 -0.01424400 -0.02038800 0.01338100 -0.01424400 -Ti 1.49585881 4.23576807 15.50990212 T 1 0.00518600 -0.00976500 -0.01586400 0.00518600 -0.00976500 -0.01586400 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.98912533 6.73767295 15.60426323 T 1 -0.10035100 0.04397100 -0.07379600 -0.10035100 0.04397100 -0.07379600 -Sb 11.74309270 1.65357408 15.91383657 T 1 0.03609100 -0.00584500 -0.00253900 0.03609100 -0.00584500 -0.00253900 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.12029729 4.99270928 16.61276994 T 2 0.07155500 0.00805900 -0.13872500 0.07155500 0.00805900 -0.13872500 -H 4.32901740 5.96704322 16.73106450 T 2 -0.79672400 0.42277000 -0.32257400 -0.79672400 0.42277000 -0.32257400 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.22431597 energy=-435.22431597 pbc="T T T" -Ti 5.78661050 6.75911806 15.60476197 T 1 0.00197400 0.01211800 -0.01069700 0.00197400 0.01211800 -0.01069700 -Ti 8.81020501 1.67211387 15.50179144 T 1 0.00483600 -0.00544800 -0.00918100 0.00483600 -0.00544800 -0.00918100 -Ti 7.35792371 9.29729305 15.48810060 T 1 0.00964100 -0.00454000 0.00236300 0.00964100 -0.00454000 0.00236300 -Ti 10.27759088 4.26836595 15.51317061 T 1 0.00482400 0.00061000 -0.00437600 0.00482400 0.00061000 -0.00437600 -Ti 10.27031046 9.34407336 15.48891974 T 1 -0.00153200 0.00102500 -0.00130400 -0.00153200 0.00102500 -0.00130400 -Ti 7.40686181 4.26395859 15.51857502 T 1 -0.02047000 0.00816800 0.00589700 -0.02047000 0.00816800 0.00589700 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.90652372 6.82294418 15.52355186 T 1 -0.00304400 -0.00361800 0.00186400 -0.00304400 -0.00361800 0.00186400 -Sb 5.87711547 1.58259048 15.84282409 T 1 0.01279100 -0.00808900 0.00027400 0.01279100 -0.00808900 0.00027400 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.71673158 6.83242974 15.53920285 T 1 -0.00055800 0.00292200 -0.00256900 -0.00055800 0.00292200 -0.00256900 -Ti 2.95446613 1.68543402 15.50591953 T 1 0.00533600 0.00477400 -0.00057300 0.00533600 0.00477400 -0.00057300 -Ti 1.45799589 9.34688297 15.47642913 T 1 -0.00436000 0.00723500 -0.00877000 -0.00436000 0.00723500 -0.00877000 -Ti 4.39845958 4.31983907 15.63727104 T 1 -0.01672400 0.01067000 -0.00146500 -0.01672400 0.01067000 -0.00146500 -Ti 4.35923889 9.34626417 15.48830195 T 1 0.00487000 0.00117400 0.00218200 0.00487000 0.00117400 0.00218200 -Ti 1.46938092 4.24934289 15.50081028 T 1 -0.00044500 0.01222200 -0.00777300 -0.00044500 0.01222200 -0.00777300 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.88364149 6.77121971 15.50135337 T 1 -0.03897000 0.02057400 -0.02971700 -0.03897000 0.02057400 -0.02971700 -Sb 11.75166092 1.65730847 15.91347213 T 1 0.00510000 -0.00130600 -0.00017400 0.00510000 -0.00130600 -0.00017400 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 5.99489110 4.99224212 16.56937760 T 2 -0.02060200 0.02348000 -0.00419900 -0.02060200 0.02348000 -0.00419900 -H 4.24835335 6.52604022 16.71601927 T 2 -0.01404600 0.07589200 -0.04519900 -0.01404600 0.07589200 -0.04519900 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.55115292 energy=-435.55115292 pbc="T T T" -Ti 5.85616933 6.73260040 15.57129104 T 1 0.08124300 -0.00636600 -0.04389100 0.08124300 -0.00636600 -0.04389100 -Ti 8.80657296 1.66784117 15.50074340 T 1 -0.00373100 -0.00479000 -0.00128500 -0.00373100 -0.00479000 -0.00128500 -Ti 7.37356749 9.27965386 15.48426422 T 1 0.01404800 -0.02233900 -0.00385100 0.01404800 -0.02233900 -0.00385100 -Ti 10.27147441 4.25815627 15.51453527 T 1 -0.00031000 -0.00439700 -0.00100800 -0.00031000 -0.00439700 -0.00100800 -Ti 10.28042123 9.33857014 15.49199105 T 1 0.01982200 0.00278000 0.00316300 0.01982200 0.00278000 0.00316300 -Ti 7.39847631 4.25795884 15.54458572 T 1 0.00275900 -0.01858900 0.02771500 0.00275900 -0.01858900 0.02771500 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.89527644 6.80634471 15.51705883 T 1 -0.00948200 -0.01534100 -0.01071300 -0.00948200 -0.01534100 -0.01071300 -Sb 5.86421270 1.53729131 15.83308419 T 1 -0.02160000 -0.05869100 -0.00876100 -0.02160000 -0.05869100 -0.00876100 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.72851344 6.81491387 15.53255001 T 1 0.00409000 -0.02318900 -0.00322500 0.00409000 -0.02318900 -0.00322500 -Ti 2.94373524 1.65195953 15.49458822 T 1 -0.00686900 -0.04171500 -0.01738800 -0.00686900 -0.04171500 -0.01738800 -Ti 1.48184420 9.34161907 15.47404034 T 1 0.02408800 -0.00249600 -0.00629900 0.02408800 -0.00249600 -0.00629900 -Ti 4.40769694 4.22992486 15.57384042 T 1 -0.00612700 -0.10538500 -0.07351200 -0.00612700 -0.10538500 -0.07351200 -Ti 4.38015571 9.18634268 15.58505473 T 1 0.01747800 -0.16632800 0.09667100 0.01747800 -0.16632800 0.09667100 -Ti 1.48802133 4.24626597 15.51015877 T 1 0.02181800 0.00347800 0.01012700 0.02181800 0.00347800 0.01012700 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.86169166 6.76135740 15.48861442 T 1 -0.02440400 -0.01133400 -0.02001700 -0.02440400 -0.01133400 -0.02001700 -Sb 11.75218419 1.65161811 15.91269912 T 1 0.01378700 -0.00198600 0.00100500 0.01378700 -0.00198600 0.00100500 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 5.91426282 5.00145502 16.55149651 T 2 -0.07576600 0.01156100 -0.02444500 -0.07576600 0.01156100 -0.02444500 -H 4.31188947 7.19130876 16.66583886 T 2 0.08690100 0.73931500 -0.07620700 0.08690100 0.73931500 -0.07620700 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-435.65973506 energy=-435.65973506 pbc="T T T" -Ti 5.93710940 6.75203701 15.56125687 T 1 0.00639100 0.00559600 -0.00380600 0.00639100 0.00559600 -0.00380600 -Ti 8.81532737 1.66239627 15.50472697 T 1 0.00183800 0.00196100 0.00093300 0.00183800 0.00196100 0.00093300 -Ti 7.41434679 9.28497446 15.48334630 T 1 -0.00114300 0.00479400 0.00141500 -0.00114300 0.00479400 0.00141500 -Ti 10.26490596 4.24131507 15.51532754 T 1 -0.00119600 -0.00658500 0.00388900 -0.00119600 -0.00658500 0.00388900 -Ti 10.30008663 9.31631293 15.49406178 T 1 0.00613100 -0.00557600 0.00175800 0.00613100 -0.00557600 0.00175800 -Ti 7.37714503 4.23056050 15.54296079 T 1 -0.02208800 0.00348400 0.00656500 -0.02208800 0.00348400 0.00656500 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.90199873 6.79696335 15.51682736 T 1 -0.00249200 -0.00216100 0.00131600 -0.00249200 -0.00216100 0.00131600 -Sb 5.87895811 1.53851310 15.84224952 T 1 -0.00025300 0.00487900 0.00214600 -0.00025300 0.00487900 0.00214600 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 11.75876110 6.76937523 15.51723567 T 1 0.01051300 -0.00535000 -0.00150400 0.01051300 -0.00535000 -0.00150400 -Ti 2.95918121 1.63989299 15.48332909 T 1 0.00175100 -0.00273200 -0.00274800 0.00175100 -0.00273200 -0.00274800 -Ti 1.52317456 9.30091596 15.49940162 T 1 0.00586400 -0.00266400 0.00218400 0.00586400 -0.00266400 0.00218400 -Ti 4.40791609 4.22043663 15.53906132 T 1 0.00107400 -0.00279500 -0.00454800 0.00107400 -0.00279500 -0.00454800 -Ti 4.40355984 9.23087102 15.54704445 T 1 -0.00052700 0.01163800 -0.00040100 -0.00052700 0.01163800 -0.00040100 -Ti 1.50744986 4.22686628 15.52337443 T 1 0.00782000 -0.00409700 0.00696200 0.00782000 -0.00409700 0.00696200 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.89980272 6.78564706 15.50020853 T 1 0.00266300 0.01111600 0.00913400 0.00266300 0.01111600 0.00913400 -Sb 11.76608230 1.62908374 15.90224065 T 1 0.01100000 -0.00912600 0.00198700 0.01100000 -0.00912600 0.00198700 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 5.87985700 5.06233180 16.53496744 T 2 -0.00137700 0.00746600 -0.00162300 -0.00137700 0.00746600 -0.00162300 -H 3.65408906 8.00535417 16.76086538 T 2 -0.09622400 0.12750700 0.02299000 -0.09622400 0.12750700 0.02299000 -66 -Lattice="11.746773719787598 2.313388634042563e-31 1.889025350395755e-15 -1.647103952693099e-15 10.242403030395508 -2.9014366101620106e-15 -0.0 4.101614322027337e-15 33.49222183227539" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-435.79262356 energy=-435.79262356 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-435.78855753 pbc="T T T" -Ti 5.78598281 6.83792356 15.62328788 T 1 0.01988100 0.02536400 -0.03027900 0.01988100 0.02536400 -0.03027900 0.00000000 -Ti 8.78613332 1.68747803 15.50900514 T 1 -0.00691700 -0.00497500 -0.00297100 -0.00691700 -0.00497500 -0.00297100 0.00000000 -Ti 7.34436858 9.32659153 15.50031123 T 1 0.00139200 -0.00558000 0.01608900 0.00139200 -0.00558000 0.01608900 0.00000000 -Ti 10.18494747 4.24648249 15.52412445 T 1 -0.00710200 -0.00978000 -0.00736100 -0.00710200 -0.00978000 -0.00736100 0.00000000 -Ti 10.22245225 9.32737841 15.48630150 T 1 0.01388500 -0.00625300 0.02036100 0.01388500 -0.00625300 0.02036100 0.00000000 -Ti 7.36644647 4.21826886 15.44853028 T 1 0.02009700 0.00262600 -0.00413700 0.02009700 0.00262600 -0.00413700 0.00000000 -Ti 8.81850266 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00610900 0.02176000 0.23412200 0.00000000 -Ti 5.88180918 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.00687700 0.07863500 0.44551300 0.00000000 -Ti 7.35189629 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.17889200 0.08657900 0.31136300 0.00000000 -Ti 10.25054789 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.01590200 -0.16491000 0.44442300 0.00000000 -Ti 10.28510904 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.17586700 -0.01705800 0.35226900 0.00000000 -Ti 7.38645720 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00141300 -0.16743100 0.45559600 0.00000000 -Ti 8.80944294 6.79916981 15.57383820 T 1 -0.00117400 -0.02048100 0.01246100 -0.00117400 -0.02048100 0.01246100 0.00000000 -Sb 5.83220747 1.63711262 15.87605911 T 1 -0.00185700 0.00405700 0.00925000 -0.00185700 0.00405700 0.00925000 0.00000000 -Sb 5.88180918 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.07353200 -0.07104100 -0.39668200 0.00000000 -Sb 8.81850266 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.05020400 -0.09178000 -0.83681800 0.00000000 -Ti 5.88180918 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.03544500 -0.08967000 -0.29533400 0.00000000 -Ti 8.81850266 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.00450700 -0.14803500 -0.36574100 0.00000000 -Ti 7.40600014 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.15968200 0.09881200 -0.34265100 0.00000000 -Ti 10.28728437 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.18908700 0.03182800 -0.35300100 0.00000000 -Ti 10.23100471 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.14808800 0.12704700 -0.35847900 0.00000000 -Ti 7.34972072 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.17781900 0.04389900 -0.44816700 0.00000000 -Ti 8.81850266 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00708500 0.08928400 0.81846900 0.00000000 -Ti 5.88180918 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00937500 -0.10067000 0.66466500 0.00000000 -Ti 7.35189629 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.09311000 -0.04731700 0.88664700 0.00000000 -Ti 10.25054789 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12133900 0.07748400 0.56508100 0.00000000 -Ti 10.28510904 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.10986100 -0.05075400 0.89382600 0.00000000 -Ti 7.38645720 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.13095600 0.07978200 0.58197700 0.00000000 -Ti 8.81850266 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.01227700 -0.00734300 -0.80312700 0.00000000 -Sb 5.88180918 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.03194400 0.00806900 -0.23337900 0.00000000 -Sb 5.88180918 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00291700 -0.10695500 -1.08082000 0.00000000 -Sb 8.81850266 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00305500 0.05102400 -1.10672800 0.00000000 -Ti 11.70036936 6.81571402 15.52058874 T 1 0.00121300 0.01522700 0.00339400 0.00121300 0.01522700 0.00339400 0.00000000 -Ti 2.89063228 1.70240802 15.50426117 T 1 0.00752100 -0.00329800 0.00130900 0.00752100 -0.00329800 0.00130900 0.00000000 -Ti 1.46488372 9.29673073 15.51452885 T 1 -0.01528900 0.00618000 -0.01452200 -0.01528900 0.00618000 -0.01452200 0.00000000 -Ti 4.30900892 4.27357379 15.63345981 T 1 -0.01311600 -0.01664300 -0.01230100 -0.01311600 -0.01664300 -0.01230100 0.00000000 -Ti 4.30837007 9.30604586 15.48207787 T 1 -0.01103200 0.00872700 -0.00204900 -0.01103200 0.00872700 -0.00204900 0.00000000 -Ti 1.45415420 4.23533947 15.45494635 T 1 -0.00005300 0.01365300 0.01274100 -0.00005300 0.01365300 0.01274100 0.00000000 -Ti 2.94511557 8.45223045 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.03714600 -0.08018100 0.16828000 0.00000000 -Ti 0.00842237 3.34966660 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.03510700 0.07492200 0.49616100 0.00000000 -Ti 1.47850943 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.07597500 0.14916100 0.31462300 0.00000000 -Ti 4.37716055 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.12126600 -0.13692300 0.33357200 0.00000000 -Ti 4.41172171 5.88351327 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.06049000 -0.03001600 0.05356600 0.00000000 -Ti 1.51307058 0.75815058 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.09228800 -0.11341500 0.44927200 0.00000000 -Ti 2.91523499 6.86894308 15.84880949 T 1 -0.00825000 -0.00926000 0.03114900 -0.00825000 -0.00926000 0.03114900 0.00000000 -Sb 11.72606377 1.64616002 15.90803525 T 1 -0.01456500 -0.00490700 0.00967600 -0.01456500 -0.00490700 0.00967600 0.00000000 -Sb 0.00842237 8.47482014 13.23556328 F 0 0.00000000 0.00000000 0.00000000 -0.00846000 0.09062300 -0.60350800 0.00000000 -Sb 2.94511557 3.32537651 13.23556328 F 0 0.00000000 0.00000000 0.00000000 0.16723300 0.12640300 -0.55858400 0.00000000 -Ti 0.00842237 6.74078465 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.02750600 -0.09132700 -0.37652800 0.00000000 -Ti 2.94511557 1.61490011 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.02784400 -0.17034100 -0.37127600 0.00000000 -Ti 1.53261328 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.17480000 0.13648800 -0.32964500 0.00000000 -Ti 4.41389704 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.21282700 0.09364200 -0.30209400 0.00000000 -Ti 4.35761786 9.26489210 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.15584100 0.13404100 -0.36054900 0.00000000 -Ti 1.47633410 4.30222607 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.20942600 0.07383700 -0.43713400 0.00000000 -Ti 2.94511557 8.45223045 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00749900 0.08759300 0.80510900 0.00000000 -Ti 0.00842237 3.34966660 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.00707200 -0.09589800 0.67291300 0.00000000 -Ti 1.47850943 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.12154200 -0.03104400 0.88388600 0.00000000 -Ti 4.37716055 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.14216900 0.09006200 0.58103700 0.00000000 -Ti 4.41172171 5.88351327 8.45096016 F 0 0.00000000 0.00000000 0.00000000 0.12084400 -0.04586300 0.91172800 0.00000000 -Ti 1.51307058 0.75815058 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.14225400 0.08811100 0.57603100 0.00000000 -Ti 2.94511557 6.76675582 10.84326172 F 0 0.00000000 0.00000000 0.00000000 0.01750400 -0.04609000 -0.56745600 0.00000000 -Sb 0.00842237 1.63226223 10.84326172 F 0 0.00000000 0.00000000 0.00000000 -0.00318300 -0.00282200 -0.23750600 0.00000000 -Sb 0.00842237 8.47482014 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.00599500 -0.11345000 -1.07232300 0.00000000 -Sb 2.94511557 3.32537651 8.45096016 F 0 0.00000000 0.00000000 0.00000000 -0.01809300 0.03722000 -1.11004900 0.00000000 -O 4.41753126 5.90379978 16.70490481 T 2 -0.02738000 0.02959900 0.01170300 -0.02738000 0.02959900 0.01170300 0.00000000 -H 2.87999596 8.67875614 16.69723061 T 2 0.00764800 0.01977300 -0.00706200 0.00764800 0.01977300 -0.00706200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz deleted file mode 100644 index 1dd3183cf..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_658_289_32_100-0.xyz +++ /dev/null @@ -1,610 +0,0 @@ -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-327.60623148 energy=-327.60623148 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-327.67185504 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.01455400 0.00071900 -0.22462400 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01220700 0.00860000 0.22913800 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01053200 0.00310700 0.24733600 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.02133100 -0.10330300 -0.14973600 0.00000000 -Co 2.21526437 5.52144739 13.14973800 T 1 -0.01094300 -0.00071200 0.00734500 -0.01094300 -0.00071200 0.00734500 0.00000000 -Pt 3.52301672 7.36738238 11.98719410 T 1 -0.00379300 0.00083600 -0.00617100 -0.00379300 0.00083600 -0.00617100 0.00000000 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.01093500 0.02424900 -0.08276800 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00268000 0.00345300 0.11904300 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.03867100 -0.01067200 -0.15755300 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000400 -0.00103600 0.13737400 0.00000000 -Co 2.16647193 9.20994447 13.03354037 T 1 -0.00406600 -0.00022100 -0.00443000 -0.00406600 -0.00022100 -0.00443000 0.00000000 -Pt 3.52033827 11.07431105 12.04165191 T 1 -0.00381200 -0.00347700 -0.00593800 -0.00381200 -0.00347700 -0.00593800 0.00000000 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00978000 -0.02021800 -0.08371800 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01240600 -0.00439600 0.22608100 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.03990600 0.01378300 -0.15830500 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.02110100 0.10037400 -0.13634000 0.00000000 -Co 2.16428591 1.82611936 13.03421413 T 1 -0.00425400 0.00198800 -0.01365600 -0.00425400 0.00198800 -0.01365600 0.00000000 -Pt 3.52189867 3.66818286 11.98949647 T 1 -0.00280700 0.00206600 -0.00527700 -0.00280700 0.00206600 -0.00527700 0.00000000 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00183000 0.00182200 -0.26280300 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.02572500 0.01631800 0.21105100 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.02873000 -0.00017900 0.13112500 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.02491100 -0.07841100 -0.07058500 0.00000000 -Co 4.89004058 5.51948902 13.16713300 T 1 0.01810600 0.00277500 -0.02281400 0.01810600 0.00277500 -0.02281400 0.00000000 -Pt 6.20313748 7.38873697 12.00169558 T 1 -0.00748400 0.00026000 -0.00468000 -0.00748400 0.00026000 -0.00468000 0.00000000 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00042800 0.04256200 -0.05916400 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00108000 -0.00143200 0.12256200 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.00440200 0.03104200 -0.17190800 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.00721000 -0.00358100 0.17882200 0.00000000 -Co 4.85463018 9.22037112 13.03493219 T 1 -0.00749600 -0.00477600 0.01341800 -0.00749600 -0.00477600 0.01341800 0.00000000 -Pt 6.20874006 11.07300808 12.04786335 T 1 -0.00266400 -0.00258900 -0.00408500 -0.00266400 -0.00258900 -0.00408500 0.00000000 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00053600 -0.03999100 -0.06171700 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.02564200 -0.01864800 0.21172700 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.00385800 -0.02975600 -0.17672500 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.02540200 0.07249900 -0.07425400 0.00000000 -Co 4.85605813 1.81574855 13.03469031 T 1 -0.00530900 0.00113900 -0.01977800 -0.00530900 0.00113900 -0.01977800 0.00000000 -Pt 6.20226051 3.64821815 12.00049021 T 1 -0.00325500 0.00124100 -0.00091200 -0.00325500 0.00124100 -0.00091200 0.00000000 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00123500 0.00303500 -0.08787100 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01469100 0.00924500 0.18155100 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.04034000 0.00305600 -0.07012900 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.01626500 -0.05732700 0.09273500 0.00000000 -Co 7.45158303 5.51807955 13.08139478 T 1 0.00092700 0.00309500 0.02055400 0.00092700 0.00309500 0.02055400 0.00000000 -Pt 0.83818314 7.32817048 12.04092034 T 1 -0.01009300 0.00452400 -0.00428100 -0.01009300 0.00452400 -0.00428100 0.00000000 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00111400 0.01897800 -0.10326000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00497300 0.00059800 0.13827900 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.08942400 0.03827100 -0.16125700 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00844700 -0.00214700 0.11600000 0.00000000 -Co 7.57345513 9.21421563 13.04260681 T 1 -0.01036500 -0.00111500 0.00149900 -0.01036500 -0.00111500 0.00149900 0.00000000 -Pt 0.84235951 11.07396888 12.03669113 T 1 -0.00812300 -0.00283600 -0.00867100 -0.00812300 -0.00283600 -0.00867100 0.00000000 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00055400 -0.01339700 -0.10552700 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01436200 -0.00913200 0.17687800 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.09297800 -0.03670600 -0.16487900 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.01876200 0.05348600 0.10183000 0.00000000 -Co 7.57112968 1.82215785 13.04137559 T 1 -0.00263500 -0.00009400 -0.00070700 -0.00263500 -0.00009400 -0.00070700 0.00000000 -Pt 0.83840640 3.70934320 12.04247690 T 1 -0.00735200 -0.00401100 -0.00662400 -0.00735200 -0.00401100 -0.00662400 0.00000000 -C 5.39281439 5.50680664 15.14396912 T 2 0.03091500 0.01589300 -0.01471500 0.03091500 0.01589300 -0.01471500 0.00000000 -C 4.02540990 5.55250777 14.74731097 T 2 0.02215500 -0.00842600 0.02420600 0.02215500 -0.00842600 0.02420600 0.00000000 -H 5.77228763 4.56677306 15.56821591 T 2 0.01187700 0.00597000 -0.01313600 0.01187700 0.00597000 -0.01313600 0.00000000 -H 5.85064608 6.42319408 15.54165847 T 2 -0.01871300 -0.00684300 0.01114000 -0.01871300 -0.00684300 0.01114000 0.00000000 -O 2.82318181 5.56998969 15.09328910 T 2 -0.03738400 -0.01955500 -0.00069700 -0.03738400 -0.01955500 -0.00069700 0.00000000 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.17755625 energy=-328.17755625 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.37124328 5.51822307 13.20156677 T 1 -0.01577200 -0.00077700 0.01348100 -0.01577200 -0.00077700 0.01348100 -Pt 3.52277115 7.37293165 11.97958655 T 1 0.00154700 -0.00167500 0.01407500 0.00154700 -0.00167500 0.01407500 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.13815416 9.19762754 13.02798419 T 1 -0.00349900 -0.00571400 -0.00541700 -0.00349900 -0.00571400 -0.00541700 -Pt 3.51838455 11.07454233 12.05218217 T 1 -0.00311100 0.00203900 -0.00422100 -0.00311100 0.00203900 -0.00422100 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.13788141 1.83858808 13.02852791 T 1 0.00001600 0.01017800 0.00039800 0.00001600 0.01017800 0.00039800 -Pt 3.52264588 3.66370116 11.97968811 T 1 0.00575900 -0.00579400 0.02295900 0.00575900 -0.00579400 0.02295900 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.85321974 5.51733451 13.32980906 T 1 0.00596000 0.00919500 -0.00569700 0.00596000 0.00919500 -0.00569700 -Pt 6.19928842 7.36676288 11.97509490 T 1 0.01239200 0.00397900 0.00318400 0.01239200 0.00397900 0.00318400 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86415498 9.21415714 13.03397583 T 1 -0.00140600 -0.00917100 -0.00387000 -0.00140600 -0.00917100 -0.00387000 -Pt 6.20882204 11.07448710 12.05442780 T 1 -0.00408300 0.00078900 -0.00221100 -0.00408300 0.00078900 -0.00221100 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86448302 1.82275943 13.03468493 T 1 -0.00661200 0.00690100 0.00570800 -0.00661200 0.00690100 0.00570800 -Pt 6.20007441 3.66778298 11.97345377 T 1 0.00634400 -0.00410800 0.01316700 0.00634400 -0.00410800 0.01316700 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.33016477 5.51663003 13.21856417 T 1 0.01035100 -0.00085000 -0.00043300 0.01035100 -0.00085000 -0.00043300 -Pt 0.83439378 7.24745273 12.08458346 T 1 -0.00454700 -0.00217000 -0.00054300 -0.00454700 -0.00217000 -0.00054300 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.58665747 9.19890495 13.02557456 T 1 -0.00919600 -0.01223500 0.00020400 -0.00919600 -0.01223500 0.00020400 -Pt 0.84042799 11.07435442 12.03448578 T 1 -0.00558700 0.00156700 0.00499700 -0.00558700 0.00156700 0.00499700 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.58661230 1.83787248 13.02834893 T 1 -0.00804200 0.00601700 -0.02372400 -0.00804200 0.00601700 -0.02372400 -Pt 0.83493874 3.78842237 12.08347541 T 1 -0.00434500 -0.00472000 0.00579300 -0.00434500 -0.00472000 0.00579300 -C 6.20963676 5.50790372 14.71529373 T 2 0.00928600 0.00427400 0.01664400 0.00928600 0.00427400 0.01664400 -C 3.54775276 5.53516534 14.68186614 T 2 -0.03054700 -0.01019800 0.02182600 -0.03054700 -0.01019800 0.02182600 -H 6.22841667 4.58681892 15.32532882 T 2 0.01869000 -0.00237400 0.01142300 0.01869000 -0.00237400 0.01142300 -H 6.24534475 6.42386858 15.33244571 T 2 0.00906200 0.00401500 0.01524600 0.00906200 0.00401500 0.01524600 -O 3.35822380 5.54882279 15.86026581 T 2 0.00357700 0.00438300 0.00702200 0.00357700 0.00438300 0.00702200 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.04465258 energy=-328.04465258 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.45616268 5.51753827 13.23466917 T 1 0.05462400 0.00323200 0.02635100 0.05462400 0.00323200 0.02635100 -Pt 3.55760326 7.35796876 11.98961472 T 1 0.00562700 -0.00489900 0.00023500 0.00562700 -0.00489900 0.00023500 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16814801 9.19779256 13.02926806 T 1 -0.00274400 -0.00244000 0.01476000 -0.00274400 -0.00244000 0.01476000 -Pt 3.53056568 11.07651937 12.05161804 T 1 0.00377900 -0.00841400 -0.00168700 0.00377900 -0.00841400 -0.00168700 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16519539 1.84060644 13.02963022 T 1 -0.00118600 -0.00224100 0.00445600 -0.00118600 -0.00224100 0.00445600 -Pt 3.55828582 3.67790147 11.98930411 T 1 0.00085300 0.00625600 0.00436500 0.00085300 0.00625600 0.00436500 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.01680222 5.51812045 13.41600146 T 1 0.04221500 -0.00460400 0.04140900 0.04221500 -0.00460400 0.04140900 -Pt 6.22790962 7.36079385 11.97707703 T 1 0.00243400 0.00235000 0.00827200 0.00243400 0.00235000 0.00827200 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88094119 9.21046102 13.03405843 T 1 0.00230000 -0.00816300 0.00820900 0.00230000 -0.00816300 0.00820900 -Pt 6.21854190 11.07454896 12.05228607 T 1 0.00318000 -0.01045000 0.00026000 0.00318000 -0.01045000 0.00026000 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88550070 1.82790302 13.03460656 T 1 -0.00421800 0.00119400 -0.01474000 -0.00421800 0.00119400 -0.01474000 -Pt 6.22889248 3.67614424 11.97651464 T 1 0.00225900 0.00416800 0.00088400 0.00225900 0.00416800 0.00088400 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.46896666 5.51880836 13.17710882 T 1 -0.02972400 -0.00194400 -0.00302400 -0.02972400 -0.00194400 -0.00302400 -Pt 0.87690421 7.26470785 12.06842263 T 1 -0.00116300 -0.02223100 0.01813400 -0.00116300 -0.02223100 0.01813400 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.59146015 9.19984306 13.02344006 T 1 0.02097700 -0.01624800 0.01722100 0.02097700 -0.01624800 0.01722100 -Pt 0.85307739 11.07456672 12.04114708 T 1 0.00172000 -0.00560000 -0.00929500 0.00172000 -0.00560000 -0.00929500 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.59211412 1.83826549 13.02409066 T 1 0.01921400 0.00147600 -0.00825600 0.01921400 0.00147600 -0.00825600 -Pt 0.87692546 3.77316531 12.07036590 T 1 -0.00030200 0.02457800 0.01208900 -0.00030200 0.02457800 0.01208900 -C 6.52416472 5.49098250 14.76276011 T 2 -0.29317400 0.00892700 -0.06296800 -0.29317400 0.00892700 -0.06296800 -C 3.66563229 5.52394602 14.71779576 T 2 0.02993800 0.00196200 0.03997000 0.02993800 0.00196200 0.03997000 -H 6.64415202 4.56475596 15.35774246 T 2 -0.19625300 0.01151200 -0.06275900 -0.19625300 0.01151200 -0.06275900 -H 6.68901182 6.39743005 15.37912116 T 2 -0.22450200 -0.00627300 -0.06681400 -0.22450200 -0.00627300 -0.06681400 -O 3.44243934 5.52954627 15.88988842 T 2 -0.00576700 0.00138400 0.01267500 -0.00576700 0.00138400 0.01267500 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.66955127 energy=-327.66955127 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.38871999 5.51898272 13.23018928 T 1 0.08062000 -0.00230300 0.00888000 0.08062000 -0.00230300 0.00888000 -Pt 3.54927735 7.35571531 11.99270841 T 1 0.01769700 -0.01952600 0.00900100 0.01769700 -0.01952600 0.00900100 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16709485 9.20045625 13.03129487 T 1 -0.00137400 -0.00841600 -0.00097100 -0.00137400 -0.00841600 -0.00097100 -Pt 3.52707546 11.07570773 12.05302532 T 1 0.00294200 0.00004500 -0.00344400 0.00294200 0.00004500 -0.00344400 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16277377 1.83715702 13.02992493 T 1 0.00468100 0.00560800 0.01217000 0.00468100 0.00560800 0.01217000 -Pt 3.54937835 3.68088274 11.99373601 T 1 0.01787800 0.01096000 0.00469000 0.01787800 0.01096000 0.00469000 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.93945686 5.51715859 13.35890615 T 1 0.12658700 -0.00714600 0.10832800 0.12658700 -0.00714600 0.10832800 -Pt 6.22179075 7.34867449 11.98876488 T 1 0.00235500 0.01728600 -0.01865500 0.00235500 0.01728600 -0.01865500 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88100189 9.20857659 13.03373920 T 1 -0.00049200 -0.00670600 0.01604100 -0.00049200 -0.00670600 0.01604100 -Pt 6.21285954 11.07402288 12.04849439 T 1 0.00108400 -0.00277500 0.00132800 0.00108400 -0.00277500 0.00132800 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88380684 1.82907708 13.03416314 T 1 -0.00480300 0.00051300 0.01223800 -0.00480300 0.00051300 0.01223800 -Pt 6.22212671 3.68722046 11.98719913 T 1 0.00017800 -0.01538200 -0.01703000 0.00017800 -0.01538200 -0.01703000 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.49010901 5.51782175 13.17805097 T 1 -0.03235700 0.00287300 -0.01907300 -0.03235700 0.00287300 -0.01907300 -Pt 0.86407400 7.28493424 12.04745382 T 1 0.02297900 -0.01709100 0.01724900 0.02297900 -0.01709100 0.01724900 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57629441 9.20314401 13.02445891 T 1 0.01488700 -0.00652600 0.01847600 0.01488700 -0.00652600 0.01847600 -Pt 0.84843136 11.07344349 12.04081241 T 1 0.00500900 -0.00076100 -0.00294000 0.00500900 -0.00076100 -0.00294000 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57689060 1.83332455 13.02423272 T 1 0.01761800 0.00155600 -0.00060500 0.01761800 0.00155600 -0.00060500 -Pt 0.86371610 3.75350820 12.04725732 T 1 0.02321900 0.01187200 0.02180200 0.02321900 0.01187200 0.02180200 -C 6.89605623 5.47993080 14.85687214 T 2 -0.32906200 0.01305700 -0.06687300 -0.32906200 0.01305700 -0.06687300 -C 3.62570327 5.52439719 14.68777296 T 2 0.05916400 0.00797400 0.04095600 0.05916400 0.00797400 0.04095600 -H 6.91717367 4.54396250 15.44350370 T 2 -0.21372300 0.01157200 -0.06904900 -0.21372300 0.01157200 -0.06904900 -H 6.97639193 6.39113422 15.47859538 T 2 -0.23480900 -0.00558900 -0.07538700 -0.23480900 -0.00558900 -0.07538700 -O 3.46289053 5.53316997 15.87058616 T 2 -0.01788100 -0.00282600 0.01075500 -0.01788100 -0.00282600 0.01075500 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.53223349 energy=-327.53223349 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.31349250 5.51813159 13.22235884 T 1 0.00378100 -0.00034300 -0.00472000 0.00378100 -0.00034300 -0.00472000 -Pt 3.52901537 7.36577974 11.98697762 T 1 0.00257800 -0.00023600 0.00160300 0.00257800 -0.00023600 0.00160300 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16184790 9.20467252 13.03198109 T 1 -0.00142000 -0.00555800 0.00632400 -0.00142000 -0.00555800 0.00632400 -Pt 3.52330629 11.07626878 12.05442432 T 1 -0.00147900 -0.00217100 -0.00198300 -0.00147900 -0.00217100 -0.00198300 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.15765239 1.83290810 13.03266306 T 1 0.00096600 0.00101500 0.00512400 0.00096600 0.00101500 0.00512400 -Pt 3.52838247 3.66930013 11.98698322 T 1 0.00557200 -0.00381900 0.00371500 0.00557200 -0.00381900 0.00371500 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.79806162 5.51698999 13.25645174 T 1 0.01207600 -0.00124500 0.01710000 0.01207600 -0.00124500 0.01710000 -Pt 6.20946238 7.32821218 12.00882497 T 1 -0.00309600 -0.00289200 -0.00443400 -0.00309600 -0.00289200 -0.00443400 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88154723 9.20812340 13.03243567 T 1 -0.00373000 -0.00541000 0.01891700 -0.00373000 -0.00541000 0.01891700 -Pt 6.20720441 11.07400516 12.04399396 T 1 -0.00328100 -0.00035600 0.00047000 -0.00328100 -0.00035600 0.00047000 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88402961 1.82949240 13.03424367 T 1 -0.00449600 -0.00198900 0.01115700 -0.00449600 -0.00198900 0.01115700 -Pt 6.20903922 3.70685701 12.00730168 T 1 -0.00757900 0.00699600 -0.00312100 -0.00757900 0.00699600 -0.00312100 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.50923584 5.51635824 13.21323023 T 1 -0.01227700 -0.00019200 -0.00764700 -0.01227700 -0.00019200 -0.00764700 -Pt 0.84449035 7.30240928 12.03260863 T 1 0.00555500 -0.00188600 0.00590000 0.00555500 -0.00188600 0.00590000 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.55593376 9.20507729 13.02494613 T 1 0.00514000 -0.00459100 0.01085300 0.00514000 -0.00459100 0.01085300 -Pt 0.84255447 11.07344529 12.04150380 T 1 -0.00027300 -0.00190100 -0.00306900 -0.00027300 -0.00190100 -0.00306900 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.55696703 1.83132126 13.02373771 T 1 0.00600100 -0.00382900 0.00936100 0.00600100 -0.00382900 0.00936100 -Pt 0.84370906 3.73471572 12.03055681 T 1 0.00549300 0.00206500 0.00847000 0.00549300 0.00206500 0.00847000 -C 7.24205342 5.47751029 14.93976293 T 2 -0.04008100 0.00869800 -0.01737200 -0.04008100 0.00869800 -0.01737200 -C 3.54816274 5.52456924 14.65382855 T 2 0.01879200 0.00224000 0.00387100 0.01879200 0.00224000 0.00387100 -H 7.16804778 4.53856902 15.51544917 T 2 -0.05120700 0.00130600 -0.00768600 -0.05120700 0.00130600 -0.00768600 -H 7.22956034 6.39532228 15.55371954 T 2 -0.05771500 0.00716800 -0.00852700 -0.05771500 0.00716800 -0.00852700 -O 3.49745209 5.53191409 15.84791823 T 2 0.00450500 -0.00109600 -0.00808200 0.00450500 -0.00109600 -0.00808200 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.51062086 energy=-327.51062086 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.28654806 5.51719629 13.22879429 T 1 -0.00267300 0.00097800 0.00403800 -0.00267300 0.00097800 0.00403800 -Pt 3.52186542 7.36744222 11.98556312 T 1 0.00206900 -0.00135300 0.00375500 0.00206900 -0.00135300 0.00375500 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16086359 9.20546919 13.03287242 T 1 0.00020500 -0.00090800 -0.00559700 0.00020500 -0.00090800 -0.00559700 -Pt 3.52140469 11.07570468 12.05481724 T 1 -0.00034700 -0.00231300 0.00018200 -0.00034700 -0.00231300 0.00018200 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.15670426 1.83055669 13.03384121 T 1 0.00183000 0.00038200 -0.01083800 0.00183000 0.00038200 -0.01083800 -Pt 3.52172025 3.66655962 11.98573273 T 1 0.00224600 -0.00304200 0.00678100 0.00224600 -0.00304200 0.00678100 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.75996823 5.51745124 13.23637033 T 1 -0.00120900 -0.00262600 -0.00822900 -0.00120900 -0.00262600 -0.00822900 -Pt 6.20443044 7.31347668 12.02105904 T 1 0.00082500 0.00160100 0.00154800 0.00082500 0.00160100 0.00154800 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88247472 9.20587340 13.03210826 T 1 -0.00107300 -0.00120600 -0.00196200 -0.00107300 -0.00120600 -0.00196200 -Pt 6.20434118 11.07322460 12.04235197 T 1 -0.00240300 -0.00233000 -0.00023200 -0.00240300 -0.00233000 -0.00023200 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88550591 1.82996521 13.03281301 T 1 -0.00189400 0.00150800 -0.00357700 -0.00189400 0.00150800 -0.00357700 -Pt 6.20442213 3.72111424 12.01992595 T 1 -0.00175200 0.00478900 -0.00038700 -0.00175200 0.00478900 -0.00038700 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54036651 5.51675372 13.22432850 T 1 -0.00297500 -0.00113700 -0.01269200 -0.00297500 -0.00113700 -0.01269200 -Pt 0.83882432 7.31213925 12.02299932 T 1 0.00105500 -0.00292100 0.00596500 0.00105500 -0.00292100 0.00596500 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54498818 9.20419340 13.02504376 T 1 -0.00008400 -0.00413900 -0.00663300 -0.00008400 -0.00413900 -0.00663300 -Pt 0.83942417 11.07272233 12.04306869 T 1 0.00067400 0.00074200 -0.00298100 0.00067400 0.00074200 -0.00298100 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54563881 1.83083544 13.02389550 T 1 0.00012200 -0.00287300 -0.00640900 0.00012200 -0.00287300 -0.00640900 -Pt 0.83814160 3.72346093 12.02166621 T 1 0.00296000 0.00600600 0.00530900 0.00296000 0.00600600 0.00530900 -C 7.50693361 5.47879505 14.96547125 T 2 0.00163200 0.00991700 0.00132500 0.00163200 0.00991700 0.00132500 -C 3.51974936 5.52344283 14.65072072 T 2 0.00432100 -0.00053700 0.00679000 0.00432100 -0.00053700 0.00679000 -H 7.48576017 4.53747419 15.54227560 T 2 -0.00508200 -0.00138300 0.00538000 -0.00508200 -0.00138300 0.00538000 -H 7.51607910 6.39627400 15.58031850 T 2 -0.00781200 0.00585700 -0.00149500 -0.00781200 0.00585700 -0.00149500 -O 3.51182664 5.52898872 15.84596188 T 2 0.00311000 -0.00000100 -0.00246200 0.00311000 -0.00000100 -0.00246200 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.52470435 energy=-327.52470435 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.25045729 5.51651448 13.24905064 T 1 -0.00567000 0.00040700 0.00109700 -0.00567000 0.00040700 0.00109700 -Pt 3.51531804 7.36595788 11.98676339 T 1 -0.00192000 -0.00535500 0.00179600 -0.00192000 -0.00535500 0.00179600 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16232084 9.20700470 13.03308942 T 1 0.00161100 0.00027600 0.00400600 0.00161100 0.00027600 0.00400600 -Pt 3.52022226 11.07614666 12.05410924 T 1 -0.00341200 -0.00206500 0.00217000 -0.00341200 -0.00206500 0.00217000 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.15783301 1.82917004 13.03384137 T 1 0.00456200 -0.00137200 0.00112800 0.00456200 -0.00137200 0.00112800 -Pt 3.51520101 3.66826228 11.98663011 T 1 -0.00071000 -0.00382300 0.00428900 -0.00071000 -0.00382300 0.00428900 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.73162195 5.51740029 13.22631083 T 1 -0.00706800 0.00067700 0.00122300 -0.00706800 0.00067700 0.00122300 -Pt 6.19876475 7.30328158 12.03242771 T 1 0.00237200 -0.00769200 -0.00060800 0.00237200 -0.00769200 -0.00060800 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88126896 9.20415000 13.03255191 T 1 -0.00076600 0.00038600 -0.00505200 -0.00076600 0.00038600 -0.00505200 -Pt 6.20113886 11.07236771 12.04150342 T 1 -0.00198700 0.00173700 -0.00136800 -0.00198700 0.00173700 -0.00136800 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88626035 1.83205272 13.03235882 T 1 -0.00249600 0.00075300 -0.00108300 -0.00249600 0.00075300 -0.00108300 -Pt 6.19913821 3.73335535 12.03066958 T 1 0.00049200 0.00784200 0.00031600 0.00049200 0.00784200 0.00031600 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57479598 5.51720417 13.21711524 T 1 -0.00113500 -0.00118900 -0.01183800 -0.00113500 -0.00118900 -0.01183800 -Pt 0.83424704 7.32590766 12.01043180 T 1 -0.00211000 -0.00537900 0.00399500 -0.00211000 -0.00537900 0.00399500 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.53406592 9.20426071 13.02556673 T 1 -0.00113700 -0.00347600 0.00242800 -0.00113700 -0.00347600 0.00242800 -Pt 0.83655026 11.07266873 12.04480791 T 1 -0.00020300 0.00410500 -0.00173900 -0.00020300 0.00410500 -0.00173900 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.53273934 1.83087673 13.02327377 T 1 -0.00047400 -0.00450200 0.00092500 -0.00047400 -0.00450200 0.00092500 -Pt 0.83408077 3.70936163 12.00912811 T 1 -0.00145200 0.00535100 0.00244100 -0.00145200 0.00535100 0.00244100 -C 7.79087894 5.47981129 14.94866789 T 2 0.04304500 0.00490600 -0.01118000 0.04304500 0.00490600 -0.01118000 -C 3.49186568 5.52156386 14.65340557 T 2 0.00028100 0.00028100 -0.00360500 0.00028100 0.00028100 -0.00360500 -H -0.20200197 4.53836169 15.52291689 T 2 0.03625600 0.00196800 0.00073300 0.03625600 0.00196800 0.00073300 -H 7.81884609 6.39644241 15.56388746 T 2 0.03849600 0.00658800 -0.00715800 0.03849600 0.00658800 -0.00715800 -O 3.52730652 5.52573858 15.84798232 T 2 0.00523700 0.00111000 0.00207500 0.00523700 0.00111000 0.00207500 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-327.63652574 energy=-327.63652574 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.14479784 5.51514604 13.33381247 T 1 -0.09921100 -0.00252400 0.07133700 -0.09921100 -0.00252400 0.07133700 -Pt 3.50145135 7.35553965 11.99266841 T 1 -0.01591400 -0.01155200 0.00486300 -0.01591400 -0.01155200 0.00486300 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16732304 9.20713747 13.03337240 T 1 0.00455000 0.00322900 0.00207800 0.00455000 0.00322900 0.00207800 -Pt 3.51983843 11.07573865 12.05295739 T 1 -0.00135000 -0.00458300 0.00279500 -0.00135000 -0.00458300 0.00279500 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16372942 1.82907571 13.03277023 T 1 -0.00084900 -0.00890300 0.00347800 -0.00084900 -0.00890300 0.00347800 -Pt 3.50184082 3.67827996 11.99297829 T 1 -0.01936900 0.01630400 0.00362900 -0.01936900 0.01630400 0.00362900 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.67540218 5.51772133 13.23008067 T 1 -0.06692700 0.00000300 0.00012500 -0.06692700 0.00000300 0.00012500 -Pt 6.18737002 7.28563323 12.04571188 T 1 -0.01809100 -0.01342800 0.01725400 -0.01809100 -0.01342800 0.01725400 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88158724 9.19994827 13.03046908 T 1 -0.00572000 -0.00484800 0.00165800 -0.00572000 -0.00484800 0.00165800 -Pt 6.19886071 11.07272521 12.03968851 T 1 -0.00626700 -0.00178600 0.00751500 -0.00626700 -0.00178600 0.00751500 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88668208 1.83629906 13.03086533 T 1 -0.00384700 -0.00062700 -0.01344700 -0.00384700 -0.00062700 -0.01344700 -Pt 6.18736492 3.75160749 12.04593847 T 1 -0.01678400 0.01283900 0.01475800 -0.01678400 0.01283900 0.01475800 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.60945149 5.51796722 13.18717740 T 1 0.00942800 0.00474800 -0.03046500 0.00942800 0.00474800 -0.03046500 -Pt 0.82787568 7.34591263 11.99183970 T 1 -0.01342700 0.00743700 -0.01061700 -0.01342700 0.00743700 -0.01061700 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.51878521 9.20286710 13.02627425 T 1 -0.01981100 -0.00330400 -0.01894300 -0.01981100 -0.00330400 -0.01894300 -Pt 0.83427829 11.07289705 12.04937683 T 1 -0.00529300 0.00162100 -0.00150500 -0.00529300 0.00162100 -0.00150500 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.51733752 1.83247412 13.02393647 T 1 -0.01464000 -0.00205700 0.00514400 -0.01464000 -0.00205700 0.00514400 -Pt 0.82739543 3.68887244 11.99031495 T 1 -0.01327600 -0.00246200 -0.01396700 -0.01327600 -0.00246200 -0.01396700 -C 0.09662343 5.48598847 14.87604986 T 2 0.26574600 0.00929300 -0.05255300 0.26574600 0.00929300 -0.05255300 -C 3.43452833 5.52212038 14.68239242 T 2 -0.04320600 -0.00088200 0.02458000 -0.04320600 -0.00088200 0.02458000 -H 0.08909206 4.54829908 15.45966416 T 2 0.17914800 0.01298100 -0.04541400 0.17914800 0.01298100 -0.04541400 -H 8.12877827 6.40075999 15.49536104 T 2 0.17574800 -0.00527900 -0.05337200 0.17574800 -0.00527900 -0.05337200 -O 3.57114650 5.52749725 15.86867962 T 2 0.02247800 0.00225200 0.02098800 0.02247800 0.00225200 0.02098800 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-328.00801328 energy=-328.00801328 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.02792813 5.51350301 13.42285842 T 1 -0.12533100 -0.00894000 0.10036700 -0.12533100 -0.00894000 0.10036700 -Pt 3.49015200 7.35392584 11.99026891 T 1 -0.01660400 -0.00184600 0.00177900 -0.01660400 -0.00184600 0.00177900 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16516505 9.20625167 13.03406388 T 1 0.00585600 0.00593000 -0.01111900 0.00585600 0.00593000 -0.01111900 -Pt 3.51611745 11.07381608 12.05177845 T 1 -0.00270200 0.00560200 -0.00038700 -0.00270200 0.00560200 -0.00038700 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.16260878 1.82644364 13.03408455 T 1 0.00357700 0.00206200 0.00240400 0.00357700 0.00206200 0.00240400 -Pt 3.48973965 3.67950513 11.99334541 T 1 -0.01436400 -0.00031300 -0.00602900 -0.01436400 -0.00031300 -0.00602900 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.59505462 5.51805713 13.24226382 T 1 -0.09134700 -0.00182200 0.01186200 -0.09134700 -0.00182200 0.01186200 -Pt 6.17087826 7.26258468 12.06606275 T 1 -0.00759300 -0.01127900 0.02616800 -0.00759300 -0.01127900 0.02616800 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.87939532 9.19558220 13.03022717 T 1 0.00100700 -0.00776500 -0.00570200 0.00100700 -0.00776500 -0.00570200 -Pt 6.19419569 11.07115874 12.03965056 T 1 -0.00760800 0.00772400 0.00090400 -0.00760800 0.00772400 0.00090400 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88505052 1.83801710 13.02921227 T 1 -0.00577900 0.00930400 0.01463000 -0.00577900 0.00930400 0.01463000 -Pt 6.17082661 3.77390339 12.06885004 T 1 -0.00899900 0.00497800 0.02000100 -0.00899900 0.00497800 0.02000100 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.62518867 5.51843369 13.17782488 T 1 -0.00994400 0.00831100 -0.01373800 -0.00994400 0.00831100 -0.01373800 -Pt 0.82029250 7.35717922 11.97929798 T 1 -0.01956700 0.00009600 -0.00832700 -0.01956700 0.00009600 -0.00832700 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.50201441 9.19697867 13.02426209 T 1 -0.02114200 -0.00980400 0.00017900 -0.02114200 -0.00980400 0.00017900 -Pt 0.82890851 11.07197828 12.05211775 T 1 -0.01212700 0.00649600 0.00286800 -0.01212700 0.00649600 0.00286800 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.50072959 1.83580789 13.02259883 T 1 -0.02134900 0.00816200 0.01251900 -0.02134900 0.00816200 0.01251900 -Pt 0.81930179 3.67563046 11.97796886 T 1 -0.01736200 0.00142700 -0.00567200 -0.01736200 0.00142700 -0.00567200 -C 0.47841692 5.48879509 14.78047286 T 2 0.39162100 0.00941800 -0.10734600 0.39162100 0.00941800 -0.10734600 -C 3.37998276 5.52193603 14.72290601 T 2 -0.04877600 -0.00523100 0.04457800 -0.04877600 -0.00523100 0.04457800 -H 0.32928552 4.56141738 15.36876197 T 2 0.24150000 0.01441200 -0.08435100 0.24150000 0.01441200 -0.08435100 -H 8.38653738 6.39314360 15.40610036 T 2 0.22257800 -0.00389700 -0.09270300 0.22257800 -0.00389700 -0.09270300 -O 3.59394175 5.52671456 15.89665599 T 2 0.02532400 0.00240000 0.02216000 0.02532400 0.00240000 0.02216000 -59 -Lattice="8.046059608459473 0.0 -1.293905083852567e-15 1.7869544921198226e-15 11.112053871154785 -1.7869544921198226e-15 0.0 0.0 29.50221824645996" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-327.87486773 energy=-327.87486773 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-327.93226096 pbc="T T T" -Co 2.18027842 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.01989600 -0.04164900 -0.22600100 0.00000000 -Pt 3.52128828 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.03169800 0.00902300 0.22176300 0.00000000 -Co 2.18027842 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.01931900 -0.03714300 0.00228900 0.00000000 -Pt 3.52128828 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.04167200 -0.08745800 -0.12639900 0.00000000 -Co 2.22830236 5.52321849 13.25681974 T 1 -0.02287200 -0.01153900 0.01928300 -0.02287200 -0.01153900 0.01928300 0.00000000 -Pt 3.52439710 7.38928579 11.97802046 T 1 0.00693200 0.00371700 -0.00796500 0.00693200 0.00371700 -0.00796500 0.00000000 -Co 2.18027842 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00993500 0.05575300 -0.06346000 0.00000000 -Pt 3.52128828 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00203500 0.00436000 0.11738800 0.00000000 -Co 2.18027842 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01231600 -0.00564700 -0.15002600 0.00000000 -Pt 3.52128828 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.02924000 0.00287500 0.08075800 0.00000000 -Co 2.12713443 9.21171149 13.04309985 T 1 0.01516100 -0.00530400 0.00692300 0.01516100 -0.00530400 0.00692300 0.00000000 -Pt 3.52951185 11.01825994 12.03164006 T 1 0.00434900 0.01450600 0.00618800 0.00434900 0.01450600 0.00618800 0.00000000 -Co 2.18027842 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00060100 -0.01751700 -0.06330300 0.00000000 -Pt 3.52128828 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00014300 -0.01210900 0.21927000 0.00000000 -Co 2.18027842 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.03192300 0.06784300 -0.07092800 0.00000000 -Pt 3.52128828 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.04028300 0.08827000 -0.16257500 0.00000000 -Co 2.30680558 1.77083865 13.03847839 T 1 -0.00727900 -0.00521500 0.00207100 -0.00727900 -0.00521500 0.00207100 0.00000000 -Pt 3.53279166 3.66961463 11.97044113 T 1 -0.01615600 -0.00449100 0.00204900 -0.01615600 -0.00449100 0.00204900 0.00000000 -Co 4.86229813 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00504700 0.00895100 -0.12566300 0.00000000 -Pt 6.20330822 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01254300 0.00422900 0.18530700 0.00000000 -Co 4.86229813 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.06273200 0.01691500 -0.12592000 0.00000000 -Pt 6.20330822 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.04488200 -0.06547000 0.16798200 0.00000000 -Co 4.71702793 5.53369381 13.20523228 T 1 -0.00517000 -0.00445300 -0.00631200 -0.00517000 -0.00445300 -0.00631200 0.00000000 -Pt 6.20017318 7.29402162 12.04440085 T 1 0.03239800 0.00556000 0.00776600 0.03239800 0.00556000 0.00776600 0.00000000 -Co 4.86229813 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.01620800 -0.02142600 -0.05721000 0.00000000 -Pt 6.20330822 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.00007900 -0.00364100 0.14167400 0.00000000 -Co 4.86229813 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.11590500 0.08601600 -0.29823100 0.00000000 -Pt 6.20330822 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00950600 -0.00491000 0.05608800 0.00000000 -Co 4.91750460 9.18608399 13.04027400 T 1 -0.00558200 0.00016300 0.00849900 -0.00558200 0.00016300 0.00849900 0.00000000 -Pt 6.20241211 11.04565655 12.01958211 T 1 -0.00496400 0.00995700 0.00886600 -0.00496400 0.00995700 0.00886600 0.00000000 -Co 4.86229813 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 0.00575900 -0.01640300 -0.10435000 0.00000000 -Pt 6.20330822 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.02761900 -0.01531000 0.18574600 0.00000000 -Co 4.86229813 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 0.02674200 -0.01991900 -0.17193900 0.00000000 -Pt 6.20330822 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.03694800 0.06859200 0.12635900 0.00000000 -Co 4.87104698 1.80488027 13.02051565 T 1 0.00785100 -0.00775200 -0.00079300 0.00785100 -0.00775200 -0.00079300 0.00000000 -Pt 6.18472391 3.73544504 12.03728416 T 1 0.01036800 -0.00548200 -0.01463700 0.01036800 -0.00548200 -0.01463700 0.00000000 -Co 7.54431784 5.51771075 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00598800 -0.04701100 -0.20063000 0.00000000 -Pt 0.83926833 7.36971981 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01455500 0.00781300 0.24751100 0.00000000 -Co 7.54431784 5.51771075 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01637000 -0.01909400 0.05091400 0.00000000 -Pt 0.83926833 7.36971981 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.00840000 -0.09033800 -0.15452900 0.00000000 -Co 7.63101494 5.52672109 13.13957622 T 1 -0.00206300 -0.03304800 0.01731100 -0.00206300 -0.03304800 0.01731100 0.00000000 -Pt 0.84673171 7.37011453 11.97513774 T 1 -0.02134000 0.00725700 0.00574200 -0.02134000 0.00725700 0.00574200 0.00000000 -Co 7.54431784 9.22172887 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00411300 0.01793000 -0.11667400 0.00000000 -Pt 0.83926833 11.07373768 6.58454037 F 0 0.00000000 0.00000000 0.00000000 0.00011000 -0.00022400 0.11529700 0.00000000 -Co 7.54431784 9.22172887 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.05759900 -0.01983800 -0.15800900 0.00000000 -Pt 0.83926833 11.07373768 9.26655960 F 0 0.00000000 0.00000000 0.00000000 -0.00465500 0.01114800 0.18872300 0.00000000 -Co 7.54305645 9.20261375 13.03546050 T 1 0.01776700 -0.01379900 0.00013200 0.01776700 -0.01379900 0.00013200 0.00000000 -Pt 0.83464236 11.10852040 12.05838002 T 1 0.02401200 0.00082200 -0.00179900 0.02401200 0.00082200 -0.00179900 0.00000000 -Co 7.54431784 1.81369311 7.92555046 F 0 0.00000000 0.00000000 0.00000000 -0.00831500 0.02465500 -0.08323300 0.00000000 -Pt 0.83926833 3.66570193 6.58454037 F 0 0.00000000 0.00000000 0.00000000 -0.01689000 0.01145200 0.06664100 0.00000000 -Co 7.54431784 1.81369311 10.60756969 F 0 0.00000000 0.00000000 0.00000000 -0.01253500 0.08234900 -0.05692900 0.00000000 -Pt 0.83926833 3.66570193 9.26655960 F 0 0.00000000 0.00000000 0.00000000 0.03119300 -0.01830400 0.36058200 0.00000000 -Co 7.41392898 1.79391766 13.04626178 T 1 0.01501600 0.00808100 -0.00531700 0.01501600 0.00808100 -0.00531700 0.00000000 -Pt 0.84391692 3.61631312 12.06962940 T 1 0.00667300 0.00390100 -0.01531900 0.00667300 0.00390100 -0.01531900 0.00000000 -C 0.88654678 4.51505630 14.11688417 T 2 -0.03204500 0.03486800 -0.00397100 -0.03204500 0.03486800 -0.00397100 0.00000000 -C 3.46916023 5.62019485 14.64913607 T 2 -0.01914800 0.00518500 -0.00048000 -0.01914800 0.00518500 -0.00048000 0.00000000 -H 1.14184812 3.77620327 14.89438832 T 2 -0.00393600 -0.00855800 -0.00091900 -0.00393600 -0.00855800 -0.00091900 0.00000000 -H 7.96637060 5.02435777 14.66738793 T 2 0.00490400 -0.00364300 -0.00645800 0.00490400 -0.00364300 -0.00645800 0.00000000 -O 3.58659646 5.69866690 15.83547947 T 2 0.01584900 -0.01549400 -0.03914400 0.01584900 -0.01549400 -0.03914400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz deleted file mode 100644 index 24cd5fee9..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_id_67_8221_24_111-0_neb1.0.xyz +++ /dev/null @@ -1,860 +0,0 @@ -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 -Mn 5.08749557 9.71745622 7.95933056 F 0 -Mn 11.25240946 0.93588090 11.00135803 F 0 -Mn 11.25240946 6.20482588 7.95933056 F 0 -Nb 1.97725725 4.44851112 11.00135803 F 0 -Nb 1.97725725 9.71745622 7.95933056 F 0 -Nb 2.03282018 0.93588090 11.00135803 F 0 -Nb 2.03282018 6.20482588 7.95933056 F 0 -Nb 8.14217091 0.93588090 11.00135803 F 0 -Nb 8.14217091 6.20482588 7.95933056 F 0 -Nb 8.19773388 4.44851112 11.00135803 F 0 -Nb 8.19773388 9.71745622 7.95933056 F 0 -Nb 8.16995239 2.69219589 7.95933056 F 0 -Nb 8.16995239 7.96114111 11.00135803 F 0 -Nb 2.00503874 2.69219589 7.95933056 F 0 -Nb 2.00503874 7.96114111 11.00135803 F 0 -Se 6.47924519 2.70517349 5.92947960 F 0 -Se 6.47924519 7.97411894 8.97150612 F 0 -Se 6.47924519 4.44360924 8.98549461 F 0 -Se 6.47924519 9.71255457 5.94346809 F 0 -Se 6.47924519 6.19675016 5.92098999 F 0 -Se 6.47924519 0.92780447 8.96301651 F 0 -Se 9.86065960 2.67921782 5.92947960 F 0 -Se 9.86065960 7.94816351 8.97150612 F 0 -Se 9.86065960 0.94078231 8.98549461 F 0 -Se 9.86065960 6.20972776 5.94346809 F 0 -Se 9.86065960 9.72553241 5.92098999 F 0 -Se 9.86065960 4.45658731 8.96301651 F 0 -Se 0.31433153 2.67921782 9.98918152 F 0 -Se 0.31433153 7.94816351 6.94715405 F 0 -Se 0.31433153 0.94078231 6.93316555 F 0 -Se 0.31433153 6.20972776 9.97519302 F 0 -Se 0.31433153 9.72553241 9.99767113 F 0 -Se 0.31433153 4.45658731 6.95564461 F 0 -Se 3.69574594 2.70517349 9.98918152 F 0 -Se 3.69574594 7.97411894 6.94715405 F 0 -Se 3.69574594 4.44360924 6.93316555 F 0 -Se 3.69574594 9.71255457 9.97519302 F 0 -Se 3.69574594 6.19675016 9.99767113 F 0 -Se 3.69574594 0.92780447 6.95564461 F 0 -Mn 5.13203292 4.48561125 17.07603255 T 1 -Mn 5.08749557 9.71745622 14.04338455 F 0 -Mn 11.05281211 0.83730979 16.81731869 T 1 -Mn 11.25240946 6.20482588 14.04338455 F 0 -Nb 1.97732915 4.02774683 16.52731735 T 1 -Nb 1.97725725 9.71745622 14.04338455 F 0 -Nb 1.98450884 1.40563452 16.54063455 T 1 -Nb 2.03282018 6.20482588 14.04338455 F 0 -Nb 9.08493233 10.29221928 16.77268117 T 1 -Nb 8.14217091 6.20482588 14.04338455 F 0 -Nb 7.89587997 5.04723614 16.87063419 T 1 -Nb 8.19773388 9.71745622 14.04338455 F 0 -Nb 8.16995239 2.69219589 14.04338455 F 0 -Nb 7.83846741 7.61602642 17.02734538 T 1 -Nb 2.00503874 2.69219589 14.04338455 F 0 -Nb 2.03470865 7.98489216 16.49790978 T 1 -Se 6.47924519 2.70517349 12.01353264 F 0 -Se 6.37946858 7.95322751 15.00554994 T 1 -Se 6.34341140 4.36466873 14.99392633 T 1 -Se 6.47924519 9.71255457 12.02752113 F 0 -Se 6.47924519 6.19675016 12.00504303 F 0 -Se 6.82556912 0.87880224 15.50727655 T 1 -Se 9.86065960 2.67921782 12.01353264 F 0 -Se 9.83050626 7.96359470 15.27000902 T 1 -Se 10.06175288 1.02052648 14.72648793 T 1 -Se 9.86065960 6.20972776 12.02752113 F 0 -Se 9.86065960 9.72553241 12.00504303 F 0 -Se 9.81464404 4.47015485 15.15156115 T 1 -Se 12.32463707 2.69979240 17.76510928 T 1 -Se 0.31433153 7.94816351 13.03120804 F 0 -Se 0.31433153 0.94078231 13.01721954 F 0 -Se 0.28416162 6.10200359 16.03982124 T 1 -Se 0.30905861 9.82033418 16.38620713 T 1 -Se 0.31433153 4.45658731 13.03969765 F 0 -Se 3.77987812 2.72453127 17.96743095 T 1 -Se 3.69574594 7.97411894 13.03120804 F 0 -Se 3.69574594 4.44360924 13.01721954 F 0 -Se 3.73979919 9.89848682 16.04703007 T 1 -Se 3.68586046 6.08774663 16.32240166 T 1 -Se 3.69574594 0.92780447 13.03969765 F 0 -C 7.11200823 6.09165158 18.89406841 T 2 -C 6.17959013 5.24470249 18.25117314 T 2 -H 7.67728539 5.73735494 19.77471425 T 2 -O 7.01931701 7.50657533 18.83530432 T 2 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.8691269 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.11779537 4.40554483 17.06230684 T 1 0.07350800 0.10354400 0.07228900 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.05405004 0.78497934 16.82579765 T 1 -0.00051900 0.00668900 0.00278600 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.95933276 4.01700919 16.53371146 T 1 0.01727100 -0.01698700 -0.00635300 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.98029807 1.39952979 16.54988704 T 1 0.00404800 -0.00569000 0.00609500 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 9.07961324 10.30392712 16.80407962 T 1 0.01161600 0.00018200 -0.03273000 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.90337726 4.97904764 16.86110358 T 1 -0.00115300 0.19002100 -0.05470200 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.84828054 7.60005797 17.00968066 T 1 0.13790500 -0.06211800 -0.23215900 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.06775441 7.93447491 16.48606987 T 1 0.00126900 -0.01176000 -0.00352200 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.37606507 7.95207718 15.00417319 T 1 0.00642200 -0.02153400 -0.01929800 -Se 6.33878839 4.35138768 14.97531983 T 1 0.00565600 0.00726600 0.02876100 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.79611582 0.87250036 15.47430239 T 1 -0.00452400 -0.00193800 -0.00458200 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.83908930 7.95869523 15.25182842 T 1 0.01947800 0.01033200 -0.02812400 -Se 10.05069276 1.00789650 14.73782505 T 1 0.00008700 0.00666100 0.00121000 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81931705 4.46369217 15.14114978 T 1 0.01148700 -0.00989300 -0.00823600 -Se 12.29735138 2.66126972 17.75805307 T 1 0.00773600 -0.00653900 0.00072800 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27693351 6.08708847 16.04418782 T 1 0.00811000 0.00061100 0.00283500 -Se 0.33564346 9.78644543 16.37677763 T 1 0.00559100 0.00607100 0.00872900 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.72063558 2.71858883 18.03559382 T 1 0.02087200 -0.00365100 -0.00287300 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.73463075 9.88899857 16.04781417 T 1 -0.00626800 -0.00592600 0.00831500 -Se 3.71236229 6.04495646 16.32970357 T 1 -0.00601700 0.00799000 -0.00115300 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.17294304 6.01995521 18.76916712 T 2 -0.30350500 1.00767400 0.20197400 -C 6.17140409 5.19058854 18.22204004 T 2 0.09563700 0.16527400 -0.01363900 -H 7.65813855 5.83579088 19.73876547 T 2 0.05948300 -0.11558200 -0.06506400 -O 7.02822316 7.64976620 18.72995520 T 2 -0.13874000 -1.20998100 0.20492900 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.6873601 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.10926252 4.39359214 17.05364164 T 1 -0.00412700 -0.00333900 -0.00293800 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.05386961 0.78465693 16.82628854 T 1 -0.00419000 0.00410100 0.00358100 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.95784021 4.01817874 16.53428942 T 1 0.00746700 -0.00201400 0.00164500 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97944558 1.39983196 16.54926682 T 1 0.00382100 -0.00349600 -0.00076000 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 9.08091203 10.30546106 16.80793509 T 1 -0.00990000 -0.00195500 0.00436900 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.90395744 4.95759616 16.86699548 T 1 -0.00195200 0.00319800 0.00377300 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.83159201 7.60710076 17.03687823 T 1 0.00329000 -0.00001000 -0.00075800 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.06693675 7.93549238 16.48618470 T 1 0.00522400 -0.00339700 -0.00165600 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.37593239 7.95374136 15.00648602 T 1 -0.00343900 0.00437600 -0.00160200 -Se 6.33920054 4.35065951 14.97300798 T 1 -0.00017400 -0.00199700 0.00240500 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.79567434 0.87270814 15.47213641 T 1 -0.01598800 0.00149200 -0.01181600 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.83713767 7.95736011 15.25588364 T 1 0.00286500 -0.00184700 0.00804700 -Se 10.05086111 1.00796169 14.73803707 T 1 -0.00115400 0.00283700 -0.00600900 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81700067 4.46516303 15.14272808 T 1 -0.00390800 -0.00142000 -0.00084300 -Se 12.29698848 2.66108221 17.75744553 T 1 0.00689400 0.00339800 0.00356300 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27654628 6.08707024 16.04427967 T 1 0.00317300 0.00006900 0.00440500 -Se 0.33459953 9.78638125 16.37676824 T 1 -0.00037900 0.00025600 0.00089100 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.71896108 2.71826924 18.03534936 T 1 0.00470800 -0.00447600 -0.00578600 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.73436135 9.88927591 16.04794355 T 1 0.00166600 0.00018900 -0.00398000 -Se 3.71251547 6.04474073 16.32909898 T 1 0.00320800 -0.00354000 -0.00293200 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.20915080 5.90225599 18.74658440 T 2 0.00045700 0.00534400 0.00036800 -C 6.16007457 5.17192116 18.22442978 T 2 0.00122300 0.00534900 0.00012800 -H 7.65112803 5.85000975 19.74651755 T 2 -0.00017900 0.00421900 0.00455600 -O 7.04468419 7.79248630 18.70590334 T 2 0.00515100 0.00389000 0.00071600 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-511.92378529 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.09544226 4.37219861 17.03867679 T 1 -0.03511100 -0.05234500 -0.03537200 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.05087311 0.78283184 16.82936003 T 1 -0.00864900 -0.00548600 0.00933200 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.95273317 4.02174243 16.53649900 T 1 -0.00868400 0.00040300 0.00498100 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97842446 1.40122505 16.54767965 T 1 -0.00512400 0.00101200 -0.00491800 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 9.07078275 -0.22700163 16.82134540 T 1 -0.03138300 0.01553300 0.03619900 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.90781313 4.90608435 16.88044846 T 1 0.01307700 -0.12075700 0.03611000 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.82085140 7.63120180 17.05195827 T 1 -0.02847900 0.06363700 0.03276600 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.06502808 7.93913225 16.48743855 T 1 -0.00183600 0.00403800 0.00325200 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.37006875 7.95445273 15.00861699 T 1 -0.01457200 -0.00151500 -0.00350000 -Se 6.34125194 4.35040288 14.96842459 T 1 0.00923100 0.00175600 -0.01472700 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.79116422 0.87307289 15.46550090 T 1 -0.00802000 -0.00131200 -0.02350000 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.83680621 7.95747981 15.25921442 T 1 0.00079700 -0.00062800 0.01447800 -Se 10.04904012 1.00481672 14.74082966 T 1 -0.00554000 -0.00596300 0.01065200 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81359984 4.46952830 15.14382828 T 1 -0.00931600 0.00768800 0.00350300 -Se 12.29594964 2.66138324 17.75640023 T 1 0.00570100 0.00477900 -0.00084600 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27562643 6.08852813 16.04465613 T 1 0.00104800 0.00491200 0.00222800 -Se 0.33098578 9.78560526 16.37712762 T 1 -0.00166200 -0.00886600 0.00286300 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.71160552 2.71655907 18.03830003 T 1 -0.00843000 -0.01132100 -0.00182300 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.73374177 9.89007605 16.04715924 T 1 -0.00726300 -0.00740000 -0.00228600 -Se 3.71179417 6.04508202 16.32632331 T 1 -0.00429200 0.00758300 -0.00242800 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.25798417 5.71689939 18.74366352 T 2 0.12075800 -0.46308000 -0.00990400 -C 6.14279512 5.13573436 18.22891195 T 2 -0.03915400 -0.08530100 0.02009600 -H 7.62718977 5.85961522 19.76090966 T 2 -0.05704500 0.02644000 0.03948500 -O 7.10303399 8.05223024 18.64863814 T 2 0.14262000 0.64859200 -0.13896600 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.20106438 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08522115 4.35378420 17.02604200 T 1 -0.01958800 -0.02811300 -0.02241100 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.02794915 0.76875611 16.85180370 T 1 -0.03308500 -0.02397500 0.03390400 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.94485558 4.02334946 16.53869379 T 1 -0.01048300 0.00040000 0.00119300 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97344487 1.40099318 16.54726266 T 1 -0.00589500 -0.00378600 0.00271200 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 9.02719232 -0.23000232 16.85394042 T 1 -0.06781900 -0.00582700 0.06212000 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.91403574 4.86814650 16.89754673 T 1 0.00807300 -0.06021100 0.03468400 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.85221777 7.63994864 17.00170848 T 1 0.05481300 0.01329300 -0.08697100 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.06165186 7.94117318 16.49098410 T 1 -0.00166800 0.00003400 0.00586700 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.35590285 7.94412031 15.00266161 T 1 -0.02456600 -0.01843500 -0.00803600 -Se 6.35074381 4.35211766 14.96674517 T 1 0.02013900 0.01005500 -0.00589000 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.77298166 0.86986416 15.44497876 T 1 -0.03413700 -0.00429100 -0.03985000 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.84321218 7.96295718 15.25204755 T 1 0.01668200 0.01221300 -0.01325900 -Se 10.03530835 0.99631086 14.76342193 T 1 -0.02565800 -0.01338600 0.04084900 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81196341 4.47254053 15.14468636 T 1 -0.00351100 0.00198900 0.00962700 -Se 12.29206147 2.65751374 17.75264487 T 1 -0.00117200 -0.00117000 -0.00403300 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27362848 6.09049587 16.04503528 T 1 0.00399900 0.00752400 0.00362900 -Se 0.32167127 9.78531922 16.38736159 T 1 -0.00498600 -0.00274800 0.01802100 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.70016916 2.71117017 18.04038162 T 1 -0.02675000 -0.01268900 0.01275200 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.72959612 9.88845030 16.04687161 T 1 -0.00851600 -0.00832200 0.00065500 -Se 3.71051264 6.04395499 16.32441622 T 1 -0.00737900 0.00063100 0.00172700 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.26397664 5.62436839 18.76172291 T 2 0.01123100 -0.16305000 0.02764200 -C 6.13017396 5.10295916 18.23215617 T 2 -0.01686000 -0.05807100 0.00762500 -H 7.59317973 5.85919689 19.77633325 T 2 -0.06139100 0.00738400 0.02329100 -O 7.28090073 8.34956457 18.55342250 T 2 0.30583800 0.50580400 -0.15347200 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.52298635 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08079550 4.34536623 17.01935055 T 1 -0.01429700 -0.01461900 -0.01095800 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 10.99687194 0.74401566 16.88245217 T 1 -0.08400400 -0.07002400 0.08253900 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.93730497 4.02261495 16.53982372 T 1 -0.01736500 -0.00182100 0.00015000 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.96805716 1.39800047 16.54957505 T 1 -0.01183800 -0.01266900 0.01024300 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.95372368 -0.26802107 16.89495553 T 1 -0.19573800 -0.10416000 0.12062400 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.91871626 4.85455671 16.90913283 T 1 0.01385000 -0.04423800 0.03512700 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.88311512 7.62478844 16.95048391 T 1 0.09549600 -0.04099100 -0.13299800 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.05994541 7.94051569 16.49521213 T 1 -0.00887200 -0.00175900 0.00540100 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.34430309 7.93536282 15.00044025 T 1 -0.03641000 -0.02386200 -0.00022700 -Se 6.35750933 4.35262437 14.96875071 T 1 0.01867200 0.00687300 0.00367000 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.75907484 0.86383147 15.43500052 T 1 -0.04800700 -0.01029200 -0.03436700 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.84358792 7.96446065 15.24515910 T 1 0.00151800 0.01140500 -0.01764400 -Se 10.02329343 0.98875591 14.79518150 T 1 -0.03093100 -0.01858300 0.08615400 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81163195 4.47254666 15.14480702 T 1 -0.00603400 0.00215400 0.00562100 -Se 12.28556298 2.64970931 17.74617354 T 1 -0.01255900 -0.02835400 -0.01588200 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27166399 6.09278221 16.04483667 T 1 -0.00208600 0.00755200 0.00640100 -Se 0.31320966 9.78457873 16.39560576 T 1 -0.01479200 0.00281400 0.02147200 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69247578 2.70891846 18.04014088 T 1 -0.02260700 -0.01211600 0.00193400 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.72588459 9.88599704 16.04735928 T 1 -0.01292400 -0.00448600 0.00522500 -Se 3.70878803 6.04167908 16.32516102 T 1 -0.00733600 0.00629900 -0.00275200 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.25401355 5.60590694 18.77301851 T 2 -0.02830400 -0.05757800 0.02440300 -C 6.12157162 5.09809942 18.23232225 T 2 -0.01218800 -0.00894400 0.00195900 -H 7.57334704 5.85755031 19.78723150 T 2 -0.06102800 0.01010800 0.02396800 -O 7.50293839 8.60817984 18.44405812 T 2 0.63288400 0.72059700 -0.30842400 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-512.9927948 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08006737 4.34446717 17.01537683 T 1 -0.00987500 -0.00267400 -0.00764200 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 10.98319827 0.72831708 16.91088251 T 1 -0.05893200 -0.06729900 0.12563700 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.93110038 4.02217672 16.53945927 T 1 -0.01797200 -0.00713600 -0.00219700 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.96258204 1.39511669 16.55210374 T 1 -0.01898800 -0.01660700 0.01548800 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.86707557 -0.31433387 16.92962872 T 1 -0.39803000 -0.21749600 0.16584000 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.92513118 4.84696122 16.91244804 T 1 0.02689900 -0.03637800 0.02049700 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.90110356 7.59087836 16.91206167 T 1 0.09078700 -0.16786400 -0.17193100 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.05703585 7.94096969 16.50061774 T 1 -0.01585300 -0.00260000 0.00890400 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.33647854 7.92772997 15.00083424 T 1 -0.03663700 -0.04649100 0.01471900 -Se 6.36180324 4.35392222 14.96911223 T 1 0.01014500 -0.00916700 0.01756900 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.74904142 0.85839314 15.42928411 T 1 -0.04118400 -0.02600000 -0.02461700 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.83988934 7.96305162 15.23558116 T 1 -0.01933700 -0.00426500 -0.04415700 -Se 10.01505283 0.98549382 14.83367640 T 1 -0.04456700 -0.01637300 0.16934600 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81279731 4.47055931 15.14302357 T 1 0.00292000 -0.00312800 -0.00743700 -Se 12.28062753 2.64367051 17.74191215 T 1 -0.02596700 -0.03964600 -0.03297700 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.26989869 6.09594065 16.04325461 T 1 -0.00293400 0.00463300 -0.00701500 -Se 0.30601232 9.78389127 16.40023071 T 1 -0.01811100 -0.01111700 0.02841500 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.68766123 2.70898752 18.03868933 T 1 -0.00851200 -0.01215800 -0.00488400 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.72207457 9.88346028 16.04842094 T 1 -0.02700000 -0.01805200 0.01069700 -Se 3.70645671 6.04214407 16.32702183 T 1 -0.01645200 0.02344100 0.00012200 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.24588744 5.61445434 18.77575159 T 2 -0.02960200 0.03046800 0.01541500 -C 6.11812666 5.10522689 18.22974561 T 2 -0.01092900 0.02419700 -0.01760700 -H 7.56329970 5.85880533 19.79268124 T 2 -0.05751400 0.00686900 0.03108500 -O 7.69828417 8.82234332 18.32554287 T 2 0.91144200 0.97684900 -0.54715000 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-513.42202677 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.07908966 4.35575782 17.01545752 T 1 0.00047300 0.01756200 0.00149600 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 10.99965667 0.75241369 16.92189938 T 1 0.04462400 0.04448600 0.02411500 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.92783358 4.01992952 16.53590816 T 1 -0.01124300 -0.00468200 -0.00199800 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.95736006 1.38756164 16.55517369 T 1 -0.01284400 -0.01509200 0.00797100 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.77996870 -0.29538115 16.92242905 T 1 -0.20165800 0.03054400 -0.00738400 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.94034899 4.84593423 16.91121341 T 1 0.03156100 0.00004200 -0.00559600 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.91315272 7.53498224 16.88983167 T 1 0.02162700 -0.13757500 -0.04471700 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.04864433 7.95115101 16.50791606 T 1 -0.01866700 0.00673700 0.01346100 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.33241827 7.91352161 15.00580395 T 1 -0.01958900 -0.03547200 0.01295700 -Se 6.36460266 4.35175272 14.97639033 T 1 0.00509600 -0.00037900 0.01469700 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.73126052 0.85734045 15.41637212 T 1 -0.05911600 0.01002700 -0.04233300 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.83491510 7.95785868 15.21634647 T 1 -0.01909500 -0.01635500 -0.03454500 -Se 10.01799688 0.98865185 14.85659978 T 1 0.00662700 0.00775200 0.04834000 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.81890253 4.46937538 15.13485287 T 1 0.01356200 -0.01005400 -0.00868200 -Se 12.27582996 2.65138810 17.73511755 T 1 -0.01336500 -0.00714000 -0.01956300 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.27039147 6.09910927 16.04085467 T 1 -0.00151700 0.01007900 0.00026500 -Se 0.28984662 9.78254699 16.41015393 T 1 -0.02350900 -0.01167500 0.01226400 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.68986283 2.70832996 18.03147744 T 1 -0.00215400 -0.00804300 -0.00074400 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.72036775 9.88135356 16.04940031 T 1 -0.01436000 -0.01738200 0.00970900 -Se 3.69770380 6.04935652 16.32552945 T 1 -0.00882300 -0.00117000 0.00090900 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.23499527 5.67239717 18.76517282 T 2 -0.02294400 0.14476100 -0.04156200 -C 6.11816534 5.13718675 18.21576616 T 2 0.00753300 0.08290800 -0.03862200 -H 7.54153627 5.86609052 19.79807530 T 2 -0.03035500 0.02587300 -0.00498200 -O 7.93536818 9.00314624 18.24232135 T 2 0.49864700 0.40543200 -0.16254900 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-513.43968983 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.08749557 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.25240946 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.97725725 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.03282018 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 0.93588090 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.14217091 6.20482588 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 4.44851112 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.19773388 9.71745622 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 2.69219589 7.95933056 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.00503874 7.96114111 11.00135803 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 2.70517349 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 7.97411894 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 4.44360924 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 9.71255457 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 0.92780447 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 2.67921782 5.92947960 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 7.94816351 8.97150612 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 0.94078231 8.98549461 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 6.20972776 5.94346809 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 5.92098999 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 4.45658731 8.96301651 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 2.67921782 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 7.94816351 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 6.20972776 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 9.72553241 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 4.45658731 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 2.70517349 9.98918152 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 7.97411894 6.94715405 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 6.93316555 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 9.71255457 9.97519302 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 6.19675016 9.99767113 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 0.92780447 6.95564461 F 0 0.00000000 0.00000000 0.00000000 -Mn 4.98842755 4.22044965 16.92107535 T 1 0.01009700 0.01603100 0.01408400 -Mn 5.08749557 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Mn 11.02868445 0.89020231 16.89699141 T 1 0.00331300 -0.01615000 0.01073200 -Mn 11.25240946 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.91279616 4.00524067 16.52872166 T 1 0.00254200 0.01001200 0.00559500 -Nb 1.97725725 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 1.92866606 1.37179301 16.55159099 T 1 0.00501400 -0.00071300 0.00767600 -Nb 2.03282018 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.79335842 0.46091569 16.99366448 T 1 -0.00198400 -0.07189400 -0.00020900 -Nb 8.14217091 6.20482588 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 7.86111381 4.84736190 16.96911067 T 1 0.00252200 0.00304100 -0.00530500 -Nb 8.19773388 9.71745622 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.16995239 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 8.15125042 7.84302624 16.81041080 T 1 -0.01528300 -0.01583200 0.00523400 -Nb 2.00503874 2.69219589 14.04338455 F 0 0.00000000 0.00000000 0.00000000 -Nb 2.02473268 7.93818737 16.50517352 T 1 0.00123100 0.00023500 -0.00312600 -Se 6.47924519 2.70517349 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 6.37406624 7.94439171 15.07562204 T 1 -0.00266000 0.00020200 0.00005700 -Se 6.36611680 4.38657756 14.97587739 T 1 -0.00643600 -0.00665300 0.00380600 -Se 6.47924519 9.71255457 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 6.47924519 6.19675016 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 6.61318860 0.89023908 15.24654345 T 1 0.00398000 -0.00436000 0.00981800 -Se 9.86065960 2.67921782 12.01353264 F 0 0.00000000 0.00000000 0.00000000 -Se 9.92890096 7.94400367 15.05862500 T 1 -0.00295700 0.00283300 0.01132600 -Se 10.01189035 0.99213742 14.79419558 T 1 0.00115300 -0.00657100 0.01369900 -Se 9.86065960 6.20972776 12.02752113 F 0 0.00000000 0.00000000 0.00000000 -Se 9.86065960 9.72553241 12.00504303 F 0 0.00000000 0.00000000 0.00000000 -Se 9.78367021 4.47576703 15.20006332 T 1 0.00855300 0.00121200 -0.00830600 -Se 12.25662378 2.70835940 17.75849257 T 1 0.00151500 -0.00922100 -0.00199500 -Se 0.31433153 7.94816351 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 0.31433153 0.94078231 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 0.26100709 6.09033102 16.03955602 T 1 -0.00443100 -0.00085600 -0.00147900 -Se 0.24876880 9.78109663 16.40080039 T 1 -0.00900500 -0.00897900 0.00055800 -Se 0.31433153 4.45658731 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -Se 3.61182640 2.64386531 18.06638311 T 1 0.00995000 0.01245000 -0.00697800 -Se 3.69574594 7.97411894 13.03120804 F 0 0.00000000 0.00000000 0.00000000 -Se 3.69574594 4.44360924 13.01721954 F 0 0.00000000 0.00000000 0.00000000 -Se 3.70261522 9.86720390 16.05760826 T 1 0.00738600 -0.00302300 0.00137500 -Se 3.68457560 6.03339397 16.33789281 T 1 0.00553800 0.00285500 0.00696800 -Se 3.69574594 0.92780447 13.03969765 F 0 0.00000000 0.00000000 0.00000000 -C 7.14000042 4.89060754 18.98166700 T 2 -0.00097500 0.05999900 -0.01733600 -C 6.03034920 4.66942880 18.27508567 T 2 0.02211500 0.03065600 0.00289300 -H 7.42283765 4.86710698 20.03617039 T 2 0.02428700 0.08819100 -0.02897800 -O 8.39283123 9.33306797 18.03026059 T 2 -0.06427600 -0.03422100 0.04098200 -84 -Lattice="12.329827308654785 0.0 7.54984182810281e-16 1.6946219716384731e-15 10.537890434265137 6.452596936416366e-16 0.0 0.0 36.50432205200195" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" -Mn 5.08749557 4.44851112 11.00135803 F 0 -Mn 5.08749557 9.71745622 7.95933056 F 0 -Mn 11.25240946 0.93588090 11.00135803 F 0 -Mn 11.25240946 6.20482588 7.95933056 F 0 -Nb 1.97725725 4.44851112 11.00135803 F 0 -Nb 1.97725725 9.71745622 7.95933056 F 0 -Nb 2.03282018 0.93588090 11.00135803 F 0 -Nb 2.03282018 6.20482588 7.95933056 F 0 -Nb 8.14217091 0.93588090 11.00135803 F 0 -Nb 8.14217091 6.20482588 7.95933056 F 0 -Nb 8.19773388 4.44851112 11.00135803 F 0 -Nb 8.19773388 9.71745622 7.95933056 F 0 -Nb 8.16995239 2.69219589 7.95933056 F 0 -Nb 8.16995239 7.96114111 11.00135803 F 0 -Nb 2.00503874 2.69219589 7.95933056 F 0 -Nb 2.00503874 7.96114111 11.00135803 F 0 -Se 6.47924519 2.70517349 5.92947960 F 0 -Se 6.47924519 7.97411894 8.97150612 F 0 -Se 6.47924519 4.44360924 8.98549461 F 0 -Se 6.47924519 9.71255457 5.94346809 F 0 -Se 6.47924519 6.19675016 5.92098999 F 0 -Se 6.47924519 0.92780447 8.96301651 F 0 -Se 9.86065960 2.67921782 5.92947960 F 0 -Se 9.86065960 7.94816351 8.97150612 F 0 -Se 9.86065960 0.94078231 8.98549461 F 0 -Se 9.86065960 6.20972776 5.94346809 F 0 -Se 9.86065960 9.72553241 5.92098999 F 0 -Se 9.86065960 4.45658731 8.96301651 F 0 -Se 0.31433153 2.67921782 9.98918152 F 0 -Se 0.31433153 7.94816351 6.94715405 F 0 -Se 0.31433153 0.94078231 6.93316555 F 0 -Se 0.31433153 6.20972776 9.97519302 F 0 -Se 0.31433153 9.72553241 9.99767113 F 0 -Se 0.31433153 4.45658731 6.95564461 F 0 -Se 3.69574594 2.70517349 9.98918152 F 0 -Se 3.69574594 7.97411894 6.94715405 F 0 -Se 3.69574594 4.44360924 6.93316555 F 0 -Se 3.69574594 9.71255457 9.97519302 F 0 -Se 3.69574594 6.19675016 9.99767113 F 0 -Se 3.69574594 0.92780447 6.95564461 F 0 -Mn 5.56023669 4.57727574 17.13665869 T 1 -Mn 5.08749557 9.71745622 14.04338455 F 0 -Mn 10.79655775 0.25904803 16.94381784 T 1 -Mn 11.25240946 6.20482588 14.04338455 F 0 -Nb 1.32067926 3.84261720 16.35539148 T 1 -Nb 1.97725725 9.71745622 14.04338455 F 0 -Nb 1.54015406 0.64387662 16.57041036 T 1 -Nb 2.03282018 6.20482588 14.04338455 F 0 -Nb 8.45632555 0.78590617 16.91926012 T 1 -Nb 8.14217091 6.20482588 14.04338455 F 0 -Nb 7.79110557 5.07844983 17.08533403 T 1 -Nb 8.19773388 9.71745622 14.04338455 F 0 -Nb 8.16995239 2.69219589 14.04338455 F 0 -Nb 8.43859041 8.36989071 16.87682802 T 1 -Nb 2.00503874 2.69219589 14.04338455 F 0 -Nb 1.78060842 8.18423085 16.63467687 T 1 -Se 6.47924519 2.70517349 12.01353264 F 0 -Se 6.50527018 8.01009494 15.20173344 T 1 -Se 6.38925168 4.41021740 14.92562381 T 1 -Se 6.47924519 9.71255457 12.02752113 F 0 -Se 6.47924519 6.19675016 12.00504303 F 0 -Se 6.51828337 0.90938324 15.11730565 T 1 -Se 9.86065960 2.67921782 12.01353264 F 0 -Se 10.00735299 8.02357915 15.00677938 T 1 -Se 9.96775558 0.95312765 14.87878795 T 1 -Se 9.86065960 6.20972776 12.02752113 F 0 -Se 9.86065960 9.72553241 12.00504303 F 0 -Se 9.75929744 4.50526292 15.21516733 T 1 -Se 11.95767405 2.27297189 17.46675203 T 1 -Se 0.31433153 7.94816351 13.03120804 F 0 -Se 0.31433153 0.94078231 13.01721954 F 0 -Se 0.18415860 6.21664964 16.03665178 T 1 -Se 0.16884191 9.46625841 18.10935397 T 1 -Se 0.31433153 4.45658731 13.03969765 F 0 -Se 3.41969765 2.50017896 16.35488352 T 1 -Se 3.69574594 7.97411894 13.03120804 F 0 -Se 3.69574594 4.44360924 13.01721954 F 0 -Se 3.68718852 9.70363822 16.08872782 T 1 -Se 3.31195898 5.91648838 16.54431218 T 1 -Se 3.69574594 0.92780447 13.03969765 F 0 -C 7.76430593 2.68370752 18.13719736 T 2 -C 6.61190770 3.36349638 17.89979500 T 2 -H 8.24571597 2.69538190 19.13469316 T 2 -O 8.13898538 6.79160322 18.01016063 T 2 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz deleted file mode 100644 index c562ad8f8..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_205_2717_39_111-5.xyz +++ /dev/null @@ -1,400 +0,0 @@ -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-231.85191976 energy=-231.85191976 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-231.85572116 pbc="T T T" -Y 4.72860281 6.66837582 16.34004584 T 1 0.00180400 0.00569500 -0.00041700 0.00180400 0.00569500 -0.00041700 0.00000000 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 -0.03585300 -0.24223000 -0.22486800 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.14205400 0.08552500 0.47830500 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00005700 0.00672100 0.01708800 0.00000000 -Y 9.42436601 3.31704595 16.78701055 T 1 0.00077100 -0.00425200 -0.01018900 0.00077100 -0.00425200 -0.01018900 0.00000000 -Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.05538000 -0.13016700 -0.06583800 0.00000000 -Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 -0.08774500 0.09451000 -0.29357800 0.00000000 -Y 3.08775290 0.42498124 18.49509500 T 1 0.00819900 -0.00236000 -0.00208800 0.00819900 -0.00236000 -0.00208800 0.00000000 -Y 3.34181178 3.32076491 16.66820029 T 1 -0.01034500 0.00143600 -0.01184300 -0.01034500 0.00143600 -0.01184300 0.00000000 -Y 3.36812967 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 -0.03005000 -0.12894300 -0.01982700 0.00000000 -Y 9.42140239 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.13560800 -0.07985200 -0.28664400 0.00000000 -Y 9.11910306 0.02802326 18.60150827 T 1 -0.00506500 0.00882500 -0.00831300 -0.00506500 0.00882500 -0.00831300 0.00000000 -Y 8.13127231 6.51909266 16.31524059 T 1 -0.00754800 -0.01123500 -0.00100400 -0.00754800 -0.01123500 -0.00100400 0.00000000 -Y 8.13650602 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.03515000 -0.23678400 -0.29590900 0.00000000 -Y 4.65302527 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 -0.15138000 0.10888700 0.50303900 0.00000000 -Y 4.65302527 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.22219900 -0.01953800 0.01901600 0.00000000 -Y 6.39476556 3.42480850 14.76233509 F 0 0.00000000 0.00000000 0.00000000 -0.07432500 -0.09099000 -0.25126300 0.00000000 -Y 6.39476556 8.14488649 9.51796845 F 0 0.00000000 0.00000000 0.00000000 0.02474500 0.33844400 0.75938200 0.00000000 -Y 6.26945406 2.12196836 18.13470820 T 1 0.01993900 0.01576500 -0.00229000 0.01993900 0.01576500 -0.00229000 0.00000000 -Y 6.39476556 6.84930944 13.09819821 F 0 0.00000000 0.00000000 0.00000000 0.02250500 -0.08343000 -0.65928700 0.00000000 -Y 1.81087092 6.29827557 18.09259690 T 1 -0.01169400 0.00257900 0.00118000 -0.01169400 0.00257900 0.00118000 0.00000000 -Y 1.62638897 1.71701670 14.05428150 F 0 0.00000000 0.00000000 0.00000000 -0.10478300 -0.25283900 -0.50682700 0.00000000 -Y 1.62638897 7.73267126 14.72225598 F 0 0.00000000 0.00000000 0.00000000 0.09680300 -0.01617200 0.43471700 0.00000000 -Y 1.62638897 3.01259327 10.47405174 F 0 0.00000000 0.00000000 0.00000000 -0.01723400 -0.02958300 0.66664100 0.00000000 -Co 6.55684925 8.91252816 16.43197524 T 1 -0.00178900 0.00549200 0.00859900 -0.00178900 0.00549200 0.00859900 0.00000000 -Co 6.39476556 4.17824531 12.16934422 F 0 0.00000000 0.00000000 0.00000000 0.00250400 0.27240300 -0.35985800 0.00000000 -Co 6.14587421 4.54926593 17.23297733 T 1 -0.00904600 0.01208300 0.01479000 -0.00904600 0.01208300 0.01479000 0.00000000 -Co 6.39476556 9.34891605 12.07680920 F 0 0.00000000 0.00000000 0.00000000 -0.02730400 -0.04468100 -0.53829600 0.00000000 -Co 1.28667895 0.88815108 16.64522825 T 1 0.01457900 0.00374900 0.00815400 0.01457900 0.00374900 0.00815400 0.00000000 -Co 1.62638897 5.68365765 11.40290669 F 0 0.00000000 0.00000000 0.00000000 0.00183700 -0.23894000 -0.21992900 0.00000000 -Co 1.62638897 5.23306417 15.74364498 F 0 0.00000000 0.00000000 0.00000000 -0.19382900 0.02943200 0.12037000 0.00000000 -Co 1.62638897 0.51298648 11.49544075 F 0 0.00000000 0.00000000 0.00000000 0.00224800 0.59106000 0.69786700 0.00000000 -C 3.94207657 3.81868982 19.19342152 T 2 -0.00103300 0.00720100 -0.00210400 -0.00103300 0.00720100 -0.00210400 0.00000000 -C 4.76253488 4.72107101 18.48971786 T 2 0.00656900 0.01515900 -0.00977600 0.00656900 0.01515900 -0.00977600 0.00000000 -H 4.96463165 6.67792974 19.13410684 T 2 0.00331300 -0.00169600 0.00943400 0.00331300 -0.00169600 0.00943400 0.00000000 -H 3.31623237 4.08009652 20.05733630 T 2 -0.01087500 0.01060400 0.01561800 -0.01087500 0.01060400 0.01561800 0.00000000 -O 4.10929443 2.45244025 18.95156800 T 2 -0.01003300 0.00706700 0.00388100 -0.01003300 0.00706700 0.00388100 0.00000000 -O 4.20176718 6.12000020 18.85460810 T 2 -0.00633300 -0.00894300 0.01206600 -0.00633300 -0.00894300 0.01206600 0.00000000 -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.93423687 energy=-228.93423687 pbc="T T T" -Y 4.67507193 6.66878513 16.86419476 T 1 0.01809900 0.01588800 0.03698300 0.01809900 0.01588800 0.03698300 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.53984546 3.39648498 17.13260637 T 1 0.05108100 0.05562300 0.17818300 0.05108100 0.05562300 0.17818300 -Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.90100805 0.35829202 18.45884040 T 1 -0.01209500 0.03252300 -0.01654700 -0.01209500 0.03252300 -0.01654700 -Y 3.33984203 3.56407048 16.99058428 T 1 -0.04325300 0.04597900 0.11276400 -0.04325300 0.04597900 0.11276400 -Y 3.36812967 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.42140239 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.89505383 0.02259065 18.60574760 T 1 -0.03390100 0.00216600 0.00728800 -0.03390100 0.00216600 0.00728800 -Y 8.10121454 6.50058742 16.12225168 T 1 0.00793700 -0.02152300 0.00624000 0.00793700 -0.02152300 0.00624000 -Y 8.13650602 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65302527 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65302527 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.39476556 3.42480850 14.76233509 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.39476556 8.14488649 9.51796845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.13941846 2.15508721 18.13851820 T 1 0.00911700 -0.00989200 -0.01282800 0.00911700 -0.00989200 -0.01282800 -Y 6.39476556 6.84930944 13.09819821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.35400852 6.42351321 18.17913387 T 1 0.01855300 0.04038400 -0.01611400 0.01855300 0.04038400 -0.01611400 -Y 1.62638897 1.71701670 14.05428150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.62638897 7.73267126 14.72225598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.62638897 3.01259327 10.47405174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.48809806 8.90248382 16.36990817 T 1 -0.00659200 -0.00498500 -0.01847500 -0.00659200 -0.00498500 -0.01847500 -Co 6.39476556 4.17824531 12.16934422 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.72352225 4.37522914 17.12522227 T 1 0.00594300 0.01840700 -0.01362800 0.00594300 0.01840700 -0.01362800 -Co 6.39476556 9.34891605 12.07680920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.14343669 0.82622275 16.67079810 T 1 -0.02606600 -0.02670400 0.00797300 -0.02606600 -0.02670400 0.00797300 -Co 1.62638897 5.68365765 11.40290669 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.62638897 5.23306417 15.74364498 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.62638897 0.51298648 11.49544075 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.38640738 5.04253666 19.65383207 T 2 -0.02977000 -0.14520400 -0.19325400 -0.02977000 -0.14520400 -0.19325400 -C 5.17553209 4.61329511 18.16633559 T 2 0.02765100 0.01137500 0.04069200 0.02765100 0.01137500 0.04069200 -H 6.25238262 5.95036884 19.20793846 T 2 0.02322500 0.02828500 0.02433300 0.02322500 0.02828500 0.02433300 -H 2.99340405 4.59563866 20.47764585 T 2 -0.10578200 -0.16993800 -0.17151600 -0.10578200 -0.16993800 -0.17151600 -O 1.51896456 4.19647462 19.05452774 T 2 0.00100300 -0.12620300 -0.31608600 0.00100300 -0.12620300 -0.31608600 -O 5.29133626 5.81669318 19.04015740 T 2 0.02435800 0.02040500 0.01941500 0.02435800 0.02040500 0.01941500 -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.71066849 energy=-228.71066849 pbc="T T T" -Y 4.66018207 6.64418355 16.84967362 T 1 0.00462400 0.01451600 0.00862700 0.00462400 0.01451600 0.00862700 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.47074646 3.34599161 16.89870306 T 1 0.00562900 0.01097800 0.03446400 0.00562900 0.01097800 0.03446400 -Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.92983649 0.33349195 18.46681418 T 1 -0.00324400 0.01470700 0.00017100 -0.00324400 0.01470700 0.00017100 -Y 3.39125861 3.49966911 16.86012908 T 1 0.00383800 0.00482100 0.01371900 0.00383800 0.00482100 0.01371900 -Y 3.36812967 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.42140239 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.92812447 9.47448538 17.60388458 T 1 -0.00099000 -0.00439200 0.00641200 -0.00099000 -0.00439200 0.00641200 -Y 8.08559866 6.52373656 16.11824104 T 1 -0.00029000 -0.00103400 -0.00187600 -0.00029000 -0.00103400 -0.00187600 -Y 8.13650602 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65302527 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.65302527 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.39476556 3.42480850 14.76233509 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.39476556 8.14488649 9.51796845 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.15002534 2.15050261 18.15411983 T 1 -0.00895500 -0.00433900 -0.00116700 -0.00895500 -0.00433900 -0.00116700 -Y 6.39476556 6.84930944 13.09819821 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.31599631 6.36501913 18.19499727 T 1 0.01531400 0.02229200 -0.00997600 0.01531400 0.02229200 -0.00997600 -Y 1.62638897 1.71701670 14.05428150 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.62638897 7.73267126 14.72225598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 1.62638897 3.01259327 10.47405174 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.48617476 8.91641389 16.39265122 T 1 -0.00250900 -0.00141200 -0.00218000 -0.00250900 -0.00141200 -0.00218000 -Co 6.39476556 4.17824531 12.16934422 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.70434723 4.36990216 17.12026627 T 1 -0.00367000 0.01289200 -0.00014700 -0.00367000 0.01289200 -0.00014700 -Co 6.39476556 9.34891605 12.07680920 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.18801901 0.83644740 16.66441915 T 1 -0.00871600 -0.00130000 -0.00069300 -0.00871600 -0.00130000 -0.00069300 -Co 1.62638897 5.68365765 11.40290669 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.62638897 5.23306417 15.74364498 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.62638897 0.51298648 11.49544075 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.43188615 5.18585421 19.84703854 T 2 -0.02764600 -0.06026600 -0.02955900 -0.02764600 -0.06026600 -0.02955900 -C 5.12607223 4.59320352 18.14500805 T 2 0.00595300 0.01418200 0.01448300 0.00595300 0.01418200 0.01448300 -H 6.22607677 5.91759538 19.20136763 T 2 -0.00659500 0.00525000 0.00082500 -0.00659500 0.00525000 0.00082500 -H 3.08962588 4.77911816 20.65774673 T 2 -0.03116700 -0.06593700 -0.03963000 -0.03116700 -0.06593700 -0.03963000 -O 1.52456996 4.36207746 19.41494797 T 2 0.01484200 -0.06740800 -0.11329300 0.01484200 -0.06740800 -0.11329300 -O 5.26381863 5.79395691 19.02718690 T 2 0.00709000 0.00068900 -0.00507000 0.00709000 0.00068900 -0.00507000 -38 -Lattice="9.53675365447998 0.0 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0.00005300 0.00393500 -0.00955000 0.00005300 0.00393500 -H 3.13260843 5.01674200 20.83947634 T 2 -0.00386000 0.00520200 0.01722600 -0.00386000 0.00520200 0.01722600 -O 1.45989778 4.58052808 19.78409553 T 2 -0.00750900 -0.01348000 -0.00315100 -0.00750900 -0.01348000 -0.00315100 -O 5.22906793 5.76627922 18.99439003 T 2 0.00119700 0.00656000 -0.00407400 0.00119700 0.00656000 -0.00407400 -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.70120655 energy=-228.70120655 pbc="T T T" -Y 4.63278620 6.58836376 16.80660960 T 1 -0.00156700 -0.00329100 -0.00364600 -0.00156700 -0.00329100 -0.00364600 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.75844072 energy=-228.75844072 pbc="T T T" -Y 4.62395084 6.57913372 16.86573440 T 1 0.00313400 0.00266100 0.00203100 0.00313400 0.00266100 0.00203100 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.43916728 3.29369778 16.72317129 T 1 0.00157500 -0.00713800 -0.00096500 0.00157500 -0.00713800 -0.00096500 -Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.94458684 0.27732926 18.47636716 T 1 -0.00153400 -0.00238400 0.00035500 -0.00153400 -0.00238400 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0.05800800 0.00648700 0.01448600 0.05800800 0.00648700 -O 1.59042248 5.26231211 20.29808614 T 2 0.00399800 0.04621300 0.02212300 0.00399800 0.04621300 0.02212300 -O 5.22192510 5.70822165 19.00614408 T 2 -0.00644300 -0.02011700 -0.00657400 -0.00644300 -0.02011700 -0.00657400 -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-228.87059497 energy=-228.87059497 pbc="T T T" -Y 4.57742172 6.59264411 17.06363418 T 1 -0.00772900 -0.01268100 0.04530500 -0.00772900 -0.01268100 0.04530500 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 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4.36565617 18.13620756 T 2 -0.03156800 -0.02322700 0.01263000 -0.03156800 -0.02322700 0.01263000 -H 6.18506622 5.63966151 19.28991134 T 2 -0.02458000 0.00543300 0.03538900 -0.02458000 0.00543300 0.03538900 -H 3.66287011 7.99856211 20.01213218 T 2 -0.02371800 0.30677900 -0.22106200 -0.02371800 0.30677900 -0.22106200 -O 2.39946328 6.41268074 20.05367443 T 2 0.13845100 0.14064500 -0.09883200 0.13845100 0.14064500 -0.09883200 -O 5.22995735 5.50845591 19.09178723 T 2 0.00581300 -0.02583700 -0.00076400 0.00581300 -0.02583700 -0.00076400 -38 -Lattice="9.53675365447998 0.0 -1.5336269487494403e-15 -5.780428117771203e-16 9.440155982971191 -0.9961618781089783 0.0 0.0 37.970279693603516" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-231.09207975 energy=-231.09207975 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-231.09406059 pbc="T T T" -Y 4.60695048 6.90730890 16.72008412 T 1 -0.00134600 0.04884300 -0.00522500 -0.00134600 0.04884300 -0.00522500 0.00000000 -Y 4.65302527 1.86472213 12.10625103 F 0 0.00000000 0.00000000 0.00000000 -0.04917500 -0.19696300 -0.21127100 0.00000000 -Y 8.13650602 4.93436766 10.12273338 F 0 0.00000000 0.00000000 0.00000000 0.13708900 0.08941200 0.47478400 0.00000000 -Y 8.13650602 0.21428981 15.36710003 F 0 0.00000000 0.00000000 0.00000000 0.22895100 -0.03154200 0.15866700 0.00000000 -Y 9.52410677 3.24328920 16.73852825 T 1 0.00053000 0.00878500 -0.00288800 0.00053000 0.00878500 -0.00288800 0.00000000 -Y 9.42140239 7.99718094 11.46599987 F 0 0.00000000 0.00000000 0.00000000 0.03297300 -0.11712000 -0.08349900 0.00000000 -Y 3.36812967 4.92753506 13.44951656 F 0 0.00000000 0.00000000 0.00000000 -0.07891400 0.25776300 -0.22682200 0.00000000 -Y 3.21861849 0.62296537 18.65404276 T 1 0.00988500 -0.00945200 -0.01000200 0.00988500 -0.00945200 -0.01000200 0.00000000 -Y 3.43837733 3.40055242 16.56224409 T 1 -0.02012600 -0.00693400 -0.02299900 -0.02012600 -0.00693400 -0.02299900 0.00000000 -Y 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0.02308200 -0.01044100 0.00000000 -H 4.00527739 3.60877635 19.51121376 T 2 -0.01107300 -0.03089400 -0.00521500 -0.01107300 -0.03089400 -0.00521500 0.00000000 -H 3.64547924 7.96449342 19.67162267 T 2 -0.00451700 0.00056600 -0.00109800 -0.00451700 0.00056600 -0.00109800 0.00000000 -O 1.82212710 8.49156077 18.70378542 T 2 -0.02256200 -0.00243400 -0.02092500 -0.02256200 -0.00243400 -0.02092500 0.00000000 -O 3.78771915 4.58788350 19.32655839 T 2 -0.00624700 -0.00813300 0.04642000 -0.00624700 -0.00813300 0.04642000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_240_9937_22_211-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_240_9937_22_211-1.xyz deleted file mode 100644 index 442a7593f..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_240_9937_22_211-1.xyz +++ /dev/null @@ -1,1020 +0,0 @@ -100 -Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 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14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 13.96093810 2.32907510 7.86429727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 12.34603751 0.06118059 9.61145723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 15.57583773 4.59696960 6.11713731 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 13.15498888 4.42656040 9.84199274 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 11.54008830 2.15866590 11.58915079 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 14.76988947 6.69445467 8.09483278 F 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.14696396 5.29490122 18.46211078 T 2 -0.19840900 0.92616700 1.03447600 -0.19840900 0.92616700 1.03447600 -C 8.23713925 4.08044958 19.09484521 T 2 -0.03538500 -0.07751600 -0.15382400 -0.03538500 -0.07751600 -0.15382400 -H 7.82176070 3.82946166 20.07719985 T 2 0.06377500 -0.00950400 -0.01022500 0.06377500 -0.00950400 -0.01022500 -O 7.88931396 6.47358378 19.47346756 T 2 0.20679000 -1.19176500 -0.72748600 0.20679000 -1.19176500 -0.72748600 -100 -Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-823.91982174 energy=-823.91982174 pbc="T T T" -P 4.66398752 2.47268867 8.73300683 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.04908693 0.20479417 10.48016679 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 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4.19942589 5.80440973 15.60564689 T 1 0.00355200 0.00291900 0.00399300 0.00355200 0.00291900 0.00399300 -W 2.64060540 3.50659306 17.22620368 T 1 -0.00176600 -0.01189200 0.00422600 -0.00176600 -0.01189200 0.00422600 -W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.17988512 5.09483969 18.25499962 T 2 0.10164300 -0.71331300 -0.71111000 0.10164300 -0.71331300 -0.71111000 -C 8.26104489 4.09557856 19.13059562 T 2 0.12685700 0.04767800 0.12973500 0.12685700 0.04767800 0.12973500 -H 7.80129151 3.83401711 20.08148075 T 2 -0.08221100 0.00634200 0.02424700 -0.08221100 0.00634200 0.02424700 -O 7.83609934 6.72683154 19.63592085 T 2 -0.23538200 0.88721800 0.58577800 -0.23538200 0.88721800 0.58577800 -100 -Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 0.9767815470695496 0.0 0.0 37.10187530517578" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 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11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.38702266 1.75585732 15.93297995 T 1 -0.00181800 0.00015500 0.00587800 -0.00181800 0.00015500 0.00587800 -Ti 14.72174181 7.96260079 18.40580497 T 1 0.01098100 -0.05586700 0.00487300 0.01098100 -0.05586700 0.00487300 -Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 13.96093810 2.32907510 7.86429727 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 12.34603751 0.06118059 9.61145723 F 0 0.00000000 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0.01654300 -0.03141300 -0.00351500 -W 13.70232928 5.95770645 12.33539712 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 4.20240336 5.80454686 15.60626966 T 1 0.00344300 -0.00088100 0.00537700 0.00344300 -0.00088100 0.00537700 -W 2.63547962 3.50972635 17.22759227 T 1 -0.01345600 0.00495000 0.00163900 -0.01345600 0.00495000 0.00163900 -W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 8.18018730 5.00068523 18.17756826 T 2 0.01033400 -0.31950600 -0.28014400 0.01033400 -0.31950600 -0.28014400 -C 8.28788862 4.10335700 19.14841810 T 2 0.10173000 0.02846500 0.05686500 0.10173000 0.02846500 0.05686500 -H 7.79227527 3.84758404 20.08361789 T 2 -0.05523800 0.05602500 0.00994100 -0.05523800 0.05602500 0.00994100 -O 7.78059644 6.90505681 19.76134623 T 2 -0.20599500 0.58043300 0.42512100 -0.20599500 0.58043300 0.42512100 -100 -Lattice="14.212244987487793 0.0 0.7690935730934143 2.9711925983428955 8.164420127868652 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0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.38519617 1.75602665 15.93325352 T 1 -0.00102800 -0.00825300 0.00413000 -0.00102800 -0.00825300 0.00413000 -Ti 14.72522641 7.94477800 18.40824288 T 1 0.00927300 -0.02404200 -0.01391400 0.00927300 -0.02404200 -0.01391400 -Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 13.96093810 2.32907510 7.86429727 F 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9.47948706 6.30592060 11.97604311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 9.73809540 2.67728949 7.50494325 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.24572657 1.75218929 15.53358461 T 1 -0.00012200 0.00650300 -0.00618500 -0.00012200 0.00650300 -0.00618500 -Ti 7.70000738 7.73471296 18.30526920 T 1 -0.01493000 0.01896100 0.00735000 -0.01493000 0.01896100 0.00735000 -Ti 7.86458647 4.03802586 13.72320306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 4.77570212 6.48217010 7.85711324 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 10.26692450 4.21427536 9.98882043 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.41940987 0.58564436 5.13317239 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 6.85481513 2.32907510 7.47975099 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 5.23991477 0.06118059 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6.56904507 14.32352197 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 1.01707232 0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 13.38474724 1.75583442 15.93343016 T 1 -0.00609800 -0.00224100 0.00143500 -0.00609800 -0.00224100 0.00143500 -Ti 14.72752071 7.94248372 18.40575805 T 1 0.00549000 -0.01413900 0.00289600 0.00549000 -0.01413900 0.00289600 -Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 10.52553236 0.58564436 5.51771867 F 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0.01591800 0.00000000 -P 11.74838071 2.18480122 17.81368878 T 1 -0.02232700 -0.00419000 -0.01307500 -0.02232700 -0.00419000 -0.01307500 0.00000000 -P 14.99474204 6.56904507 14.32352197 F 0 0.00000000 0.00000000 0.00000000 -0.29995800 -0.21138100 -0.04787000 0.00000000 -Ti 1.01707232 0.40939474 8.86755592 F 0 0.00000000 0.00000000 0.00000000 -0.24341400 0.04383900 0.07368600 0.00000000 -Ti 2.37336409 6.30592060 11.59149772 F 0 0.00000000 0.00000000 0.00000000 -0.23118000 0.00870400 0.07122500 0.00000000 -Ti 2.63197291 2.67728949 7.12039596 F 0 0.00000000 0.00000000 0.00000000 -0.02418400 0.45180600 -0.71676000 0.00000000 -Ti 13.38093808 1.75533200 15.92835848 T 1 0.00176600 0.01636100 0.00240300 0.00176600 0.01636100 0.00240300 0.00000000 -Ti 14.72133531 7.94804227 18.40823177 T 1 0.00793200 0.03061200 0.00152600 0.00793200 0.03061200 0.00152600 0.00000000 -Ti 14.97070944 4.03802586 14.10774934 F 0 0.00000000 0.00000000 0.00000000 -0.42911200 0.05011600 0.13027600 0.00000000 -W 11.88182414 6.48217010 8.24166048 F 0 0.00000000 0.00000000 0.00000000 0.18463600 -0.30227300 0.98024400 0.00000000 -W 3.16080153 4.21427536 9.60427314 F 0 0.00000000 0.00000000 0.00000000 0.09719000 0.00756600 -0.14628800 0.00000000 -W 10.52553236 0.58564436 5.51771867 F 0 0.00000000 0.00000000 0.00000000 0.52463500 1.07999200 3.44446500 0.00000000 -W 13.96093810 2.32907510 7.86429727 F 0 0.00000000 0.00000000 0.00000000 0.15965600 0.15426900 -0.54592300 0.00000000 -W 12.34603751 0.06118059 9.61145723 F 0 0.00000000 0.00000000 0.00000000 0.17047200 0.07179300 -0.08777200 0.00000000 -W 15.57583773 4.59696960 6.11713731 F 0 0.00000000 0.00000000 0.00000000 -1.26444200 -1.14377100 3.70924600 0.00000000 -W 13.15498888 4.42656040 9.84199274 F 0 0.00000000 0.00000000 0.00000000 0.13399000 0.03979700 0.04562400 0.00000000 -W 11.54008830 2.15866590 11.58915079 F 0 0.00000000 0.00000000 0.00000000 -0.00995700 0.16085600 0.16489600 0.00000000 -W 14.76988947 6.69445467 8.09483278 F 0 0.00000000 0.00000000 0.00000000 -0.55853000 0.05052800 -0.48210200 0.00000000 -W 2.90219295 7.84290659 14.07537270 F 0 0.00000000 0.00000000 0.00000000 0.19800100 0.23265500 -0.15740800 0.00000000 -W 15.53806820 5.59079602 16.55133935 T 1 0.03241200 -0.00610500 0.01455200 0.03241200 -0.00610500 0.01455200 0.00000000 -W 1.54590094 1.94638109 11.35143310 F 0 0.00000000 0.00000000 0.00000000 0.06503100 -0.14845900 0.00654500 0.00000000 -W 12.08742869 3.68981171 14.08255708 F 0 0.00000000 0.00000000 0.00000000 0.10039700 -0.13719300 -0.12331900 0.00000000 -W 10.51978781 1.41241511 15.78574083 T 1 0.00057900 -0.00237200 0.03432900 0.00057900 -0.00237200 0.03432900 0.00000000 -W 13.70232928 5.95770645 12.33539712 F 0 0.00000000 0.00000000 0.00000000 0.09671200 0.17722300 -0.12674300 0.00000000 -W 4.20490835 5.81232965 15.60676175 T 1 -0.02373300 -0.02805300 -0.02168000 -0.02373300 -0.02805300 -0.02168000 0.00000000 -W 2.56671024 3.54918484 17.23169149 T 1 0.01389500 -0.03785600 0.00393400 0.01389500 -0.03785600 0.00393400 0.00000000 -W 12.89638031 8.05519152 14.31309229 F 0 0.00000000 0.00000000 0.00000000 -0.05620000 -0.20823800 0.37825200 0.00000000 -C 8.28389239 5.08165301 18.18837497 T 2 -0.02259700 -0.00505600 0.01934700 -0.02259700 -0.00505600 0.01934700 0.00000000 -C 8.51159894 4.32328527 19.25611359 T 2 -0.00940700 -0.03354400 0.02773300 -0.00940700 -0.03354400 0.02773300 0.00000000 -H 8.07678631 4.22045829 20.25238194 T 2 -0.00660300 -0.01225600 -0.02182700 -0.00660300 -0.01225600 -0.02182700 0.00000000 -O 7.09563109 7.37620996 19.87856496 T 2 -0.01349000 0.04371200 -0.00301400 -0.01349000 0.04371200 -0.00301400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz deleted file mode 100644 index 91ddc90cb..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_393_8094_1_100-6.xyz +++ /dev/null @@ -1,760 +0,0 @@ -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-519.90943465 energy=-519.90943465 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-519.9099191 pbc="T T T" -Zr 0.74053515 1.67905324 16.69063149 T 1 -0.01549300 0.00512100 0.00617100 -0.01549300 0.00512100 0.00617100 0.00000000 -Zr 9.68698483 12.37543588 16.79265791 T 1 -0.00343600 0.01058400 0.00102600 -0.00343600 0.01058400 0.00102600 0.00000000 -Zr 9.59935927 8.16573629 16.64929968 T 1 -0.00117400 -0.02093600 -0.00935700 -0.00117400 -0.02093600 -0.00935700 0.00000000 -Zr 0.70625545 5.73220778 20.60363328 T 1 0.00650300 0.00752900 -0.00660800 0.00650300 0.00752900 -0.00660800 0.00000000 -Sb 0.96566663 10.22539365 20.88452700 T 1 -0.00396900 -0.00665100 0.00250500 -0.00396900 -0.00665100 0.00250500 0.00000000 -Sb 9.82898188 3.48499350 13.20162713 T 1 0.00800700 0.00228100 0.00035600 0.00800700 0.00228100 0.00035600 0.00000000 -P 8.67157345 0.14726405 11.15698967 T 1 -0.01215300 -0.00456900 -0.00452600 -0.01215300 -0.00456900 -0.00452600 0.00000000 -P 8.53364569 6.95631307 14.79692094 T 1 -0.00387500 0.00112500 -0.00221000 -0.00387500 0.00112500 -0.00221000 0.00000000 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.04939700 -0.17585600 -0.09734200 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.27595400 -0.29587500 0.53108500 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 -0.03298500 0.40012600 -0.00250300 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.05406400 -0.48019800 0.09564100 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.03898600 0.35877100 -0.02565200 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.02273300 0.01085700 -0.00150700 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 -0.24916000 0.20824800 -0.44066100 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.08780700 0.03010000 -0.02772600 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.58459100 -0.45101200 1.00497100 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.41402200 -1.01569200 0.73464800 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26614800 -0.03460100 -0.54256500 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.27531200 0.71142800 -0.47154400 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.08261800 0.54932800 -0.16654000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 -0.27399600 0.15174500 -0.49687100 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 -0.40812400 0.45283100 -0.73360300 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.39399300 -0.40785400 0.78185600 0.00000000 -Zr 4.06026915 1.67470895 14.77218851 T 1 -0.00325900 0.00497500 -0.00281200 -0.00325900 0.00497500 -0.00281200 0.00000000 -Zr 3.01378818 12.40170929 20.66017440 T 1 -0.01046500 -0.00144800 0.00128300 -0.01046500 -0.00144800 0.00128300 0.00000000 -Zr 3.19866846 8.12009253 20.53746097 T 1 -0.03148300 -0.00159700 -0.01168400 -0.03148300 -0.00159700 -0.01168400 0.00000000 -Zr 4.11782025 5.69104608 18.70864843 T 1 -0.00483000 0.03439300 0.00166800 -0.00483000 0.03439300 0.00166800 0.00000000 -Sb 4.19229430 10.32515748 18.83824812 T 1 -0.00020700 0.00428700 0.00585200 -0.00020700 0.00428700 0.00585200 0.00000000 -Sb 3.16699613 3.42178455 17.06436535 T 1 -0.00154900 0.00403100 0.00992000 -0.00154900 0.00403100 0.00992000 0.00000000 -P 1.97530612 0.14265370 15.01286275 T 1 -0.00802600 -0.00293500 0.00041700 -0.00802600 -0.00293500 0.00041700 0.00000000 -P 1.89456639 6.94248788 18.72616432 T 1 0.01505200 0.00558900 0.01833000 0.01505200 0.00558900 0.01833000 0.00000000 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.03561200 -0.16502900 -0.07127000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.25465700 -0.23959900 0.44262200 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.09504400 0.19860700 -0.16371100 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.05309400 -0.47692500 0.08949900 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.02004700 0.36261000 -0.05904900 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.02159800 0.00565800 0.00664700 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.28590500 0.25681400 -0.46260500 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.04022400 -0.03913600 0.07660300 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.57403700 -0.45748400 1.00424000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.42164900 -1.01305800 0.72378400 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.34640500 -0.03305200 -0.50015300 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.38524900 0.69290300 -0.58855900 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.07056900 0.61501600 -0.18502700 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26751800 0.14295500 -0.48417200 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.47084000 0.47363200 -0.81229800 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.47823600 -0.40645700 0.73465600 0.00000000 -Zr 7.40479731 1.67780518 12.83475228 T 1 -0.00860700 -0.00398900 0.00798000 -0.00860700 -0.00398900 0.00798000 0.00000000 -Zr 6.36011368 12.40398342 18.72908106 T 1 -0.00437700 -0.00335000 -0.00070300 -0.00437700 -0.00335000 -0.00070300 0.00000000 -Zr 6.16691663 8.12027347 18.82112668 T 1 -0.01306500 0.00504000 -0.01448300 -0.01306500 0.00504000 -0.01448300 0.00000000 -Zr 7.45947584 5.73192207 16.70315819 T 1 -0.01138300 0.00598800 0.00274400 -0.01138300 0.00598800 0.00274400 0.00000000 -Sb 7.57140245 10.22900653 17.06222805 T 1 0.01172200 -0.00337900 0.00202500 0.01172200 -0.00337900 0.00202500 0.00000000 -Sb 6.50163027 3.48466170 15.11915215 T 1 -0.00327400 0.00043100 0.00462100 -0.00327400 0.00043100 0.00462100 0.00000000 -P 5.32976676 0.14360461 13.09843680 T 1 -0.00328600 0.00203800 -0.00294700 -0.00328600 0.00203800 -0.00294700 0.00000000 -P 5.23988407 6.94345118 16.79290213 T 1 0.00737400 0.00112200 0.00938300 0.00737400 0.00112200 0.00938300 0.00000000 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.05147800 -0.15850300 -0.08500500 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.32196900 -0.29635000 0.51442000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.01408200 0.40776900 -0.04262200 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.09793300 -0.56744900 0.17228400 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.01966400 0.38847000 0.01093300 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.00580300 -0.01521100 -0.04048000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26825200 0.25756900 -0.47304500 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.07329200 0.02816900 0.05991200 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.57118500 -0.45084800 1.01235600 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.39966000 -1.05495600 0.69504200 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.31036000 -0.06446700 -0.53084000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.32569300 0.69538700 -0.62327300 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.10636500 0.61540000 -0.16866500 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.25874200 0.15579000 -0.49128800 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 -0.43503400 0.46017600 -0.72191000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.45049900 -0.39614400 0.78049400 0.00000000 -C 5.00709363 6.75304348 20.24069312 T 2 -0.00954200 -0.02177700 0.00356500 -0.00954200 -0.02177700 0.00356500 0.00000000 -O 5.43475300 7.81669388 20.97897703 T 2 0.00198700 0.04149600 0.01627300 0.00198700 0.04149600 0.01627300 0.00000000 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.67979469 energy=-519.67979469 pbc="T T T" -Zr 0.74667311 1.69143834 16.69968165 T 1 -0.00706800 -0.00082100 0.00629500 -0.00706800 -0.00082100 0.00629500 -Zr 9.69047454 12.39376096 16.79964876 T 1 -0.00931900 -0.00438900 0.00080100 -0.00931900 -0.00438900 0.00080100 -Zr 9.59127650 8.15836327 16.65095176 T 1 0.00785100 0.00463500 -0.00427700 0.00785100 0.00463500 -0.00427700 -Zr 0.68737577 5.73090705 20.60188253 T 1 0.01790300 0.01204900 0.01270500 0.01790300 0.01204900 0.01270500 -Sb 0.92902675 10.25488834 20.88171304 T 1 0.00180100 0.00816600 -0.00495400 0.00180100 0.00816600 -0.00495400 -Sb 9.83454816 3.48347077 13.20333263 T 1 -0.00273800 0.00570400 0.00257300 -0.00273800 0.00570400 0.00257300 -P 8.67115438 0.15640096 11.16301235 T 1 -0.00686600 -0.00375800 0.00278900 -0.00686600 -0.00375800 0.00278900 -P 8.52520497 6.95774811 14.79487297 T 1 0.00069500 -0.01041400 0.00138900 0.00069500 -0.01041400 0.00138900 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.06388984 1.68613330 14.78194731 T 1 -0.00021200 0.00787700 0.01404900 -0.00021200 0.00787700 0.01404900 -Zr 3.00838166 12.41113828 20.66589694 T 1 0.00395600 0.00750000 0.00094800 0.00395600 0.00750000 0.00094800 -Zr 3.13093715 8.14039307 20.61950375 T 1 -0.10871000 -0.03734200 -0.06377100 -0.10871000 -0.03734200 -0.06377100 -Zr 4.14961387 5.74788521 18.76397271 T 1 0.03302300 -0.00855500 0.01523900 0.03302300 -0.00855500 0.01523900 -Sb 4.20073060 10.30767139 18.87587118 T 1 -0.03347900 -0.01742600 0.00164000 -0.03347900 -0.01742600 0.00164000 -Sb 3.18276568 3.44836580 17.09416846 T 1 -0.00675000 0.00000500 0.00516000 -0.00675000 0.00000500 0.00516000 -P 1.97883286 0.15700170 15.01893118 T 1 -0.00426800 0.00129000 0.00551100 -0.00426800 0.00129000 0.00551100 -P 1.89907804 6.94789361 18.73458542 T 1 -0.00519100 -0.01128300 -0.01278300 -0.00519100 -0.01128300 -0.01278300 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40127263 1.67994084 12.84009332 T 1 -0.00264800 -0.00195600 0.00322900 -0.00264800 -0.00195600 0.00322900 -Zr 6.36064191 12.39987549 18.72839458 T 1 -0.00895500 -0.00335700 0.00993000 -0.00895500 -0.00335700 0.00993000 -Zr 6.19082574 8.13668731 18.75755074 T 1 -0.02717300 0.00052600 0.01117600 -0.02717300 0.00052600 0.01117600 -Zr 7.44827036 5.74880924 16.71659608 T 1 -0.00672100 0.01302800 0.01720200 -0.00672100 0.01302800 0.01720200 -Sb 7.58256157 10.25176909 17.03890216 T 1 -0.02172300 -0.02325500 0.02523800 -0.02172300 -0.02325500 0.02523800 -Sb 6.50219550 3.48842210 15.12438908 T 1 0.00138900 0.00302300 0.00474300 0.00138900 0.00302300 0.00474300 -P 5.32671558 0.14871101 13.10130888 T 1 -0.00129200 0.00010200 0.00573300 -0.00129200 0.00010200 0.00573300 -P 5.22670506 6.94592408 16.78992695 T 1 -0.00145700 0.00717600 -0.00530700 -0.00145700 0.00717600 -0.00530700 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.95587495 6.82719803 20.35471331 T 2 -0.11760700 -0.17777000 0.08324300 -0.11760700 -0.17777000 0.08324300 -O 5.06743874 7.65416323 21.41038734 T 2 0.29058400 0.10669200 -0.28664300 0.29058400 0.10669200 -0.28664300 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.09926587 energy=-519.09926587 pbc="T T T" -Zr 0.75395815 1.68958298 16.69537477 T 1 -0.01819500 -0.00109600 0.01242500 -0.01819500 -0.00109600 0.01242500 -Zr 9.69755497 12.39962675 16.79553629 T 1 -0.00099500 0.01484300 0.00386200 -0.00099500 0.01484300 0.00386200 -Zr 9.58474330 8.15604811 16.65410963 T 1 0.00128000 -0.00763700 -0.00018700 0.00128000 -0.00763700 -0.00018700 -Zr 0.66944522 5.72012715 20.58787618 T 1 0.00210900 0.00545100 0.02394200 0.00210900 0.00545100 0.02394200 -Sb 0.92497596 10.25640132 20.88447063 T 1 -0.00754900 0.01954100 0.00741400 -0.00754900 0.01954100 0.00741400 -Sb 9.83797783 3.47904967 13.20064886 T 1 0.00456700 -0.01967900 -0.01443900 0.00456700 -0.01967900 -0.01443900 -P 8.67937655 0.16333376 11.16089149 T 1 -0.00298500 -0.00410300 0.00091200 -0.00298500 -0.00410300 0.00091200 -P 8.52555078 6.96270768 14.79084114 T 1 -0.01835400 0.00001500 -0.01882000 -0.01835400 0.00001500 -0.01882000 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.06954066 1.67912099 14.76983944 T 1 0.00306200 0.00847800 0.02181900 0.00306200 0.00847800 0.02181900 -Zr 3.00717807 12.40388999 20.66348114 T 1 -0.00044300 0.01901500 -0.00417000 -0.00044300 0.01901500 -0.00417000 -Zr 3.22545923 8.17136283 20.67272357 T 1 -0.55776600 0.14841400 -0.30201900 -0.55776600 0.14841400 -0.30201900 -Zr 4.11282328 5.75064837 18.74101713 T 1 0.13646800 0.12487200 0.14344100 0.13646800 0.12487200 0.14344100 -Sb 4.22965499 10.32333560 18.87299672 T 1 -0.02190800 -0.02857500 -0.00477300 -0.02190800 -0.02857500 -0.00477300 -Sb 3.18970731 3.44435828 17.08435898 T 1 -0.00396900 0.08029000 0.07127000 -0.00396900 0.08029000 0.07127000 -P 1.98559066 0.15742455 15.01431562 T 1 0.00772000 -0.00285800 0.00861000 0.00772000 -0.00285800 0.00861000 -P 1.89697887 6.96271771 18.75273647 T 1 0.04877000 -0.01328600 -0.02187500 0.04877000 -0.01328600 -0.02187500 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40435996 1.67679097 12.83738493 T 1 -0.00623200 -0.00103200 0.00224200 -0.00623200 -0.00103200 0.00224200 -Zr 6.37306352 12.40294988 18.71783466 T 1 0.00799100 -0.00687800 -0.00159100 0.00799100 -0.00687800 -0.00159100 -Zr 6.22998474 8.14799613 18.73860468 T 1 -0.09665800 0.04776400 -0.03212000 -0.09665800 0.04776400 -0.03212000 -Zr 7.45164164 5.73959125 16.69622356 T 1 -0.00105900 0.00617400 0.02425000 -0.00105900 0.00617400 0.02425000 -Sb 7.60620017 10.27724006 17.01706494 T 1 -0.01706500 -0.01823000 0.03162200 -0.01706500 -0.01823000 0.03162200 -Sb 6.49887489 3.48291453 15.11948166 T 1 -0.00464300 0.00284500 -0.00020300 -0.00464300 0.00284500 -0.00020300 -P 5.32796376 0.14629498 13.09002411 T 1 -0.00250400 -0.00524700 0.00788900 -0.00250400 -0.00524700 0.00788900 -P 5.22516932 6.92906407 16.78625870 T 1 -0.00435300 0.00523300 0.02720300 -0.00435300 0.00523300 0.02720300 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.07280250 6.99987459 20.28002311 T 2 -0.44056800 0.23778200 1.27300800 -0.44056800 0.23778200 1.27300800 -O 4.75763132 7.54410712 21.70707723 T 2 0.88675800 -0.70852700 -1.50541200 0.88675800 -0.70852700 -1.50541200 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.5389667 energy=-518.5389667 pbc="T T T" -Zr 0.75595558 1.69006771 16.69417702 T 1 -0.00118500 -0.00136100 -0.00206900 -0.00118500 -0.00136100 -0.00206900 -Zr 9.69892209 12.39810593 16.79465660 T 1 -0.00172100 -0.00265500 0.00322600 -0.00172100 -0.00265500 0.00322600 -Zr 9.58472793 8.15981527 16.65642100 T 1 -0.00211800 -0.01167800 -0.01295600 -0.00211800 -0.01167800 -0.01295600 -Zr 0.66960335 5.71617411 20.58506601 T 1 -0.00569100 0.01279000 -0.00230300 -0.00569100 0.01279000 -0.00230300 -Sb 0.92697506 10.25530288 20.88307767 T 1 0.00402600 -0.00167000 0.00160400 0.00402600 -0.00167000 0.00160400 -Sb 9.83733067 3.48103303 13.20163713 T 1 0.00115300 -0.00064600 0.00046100 0.00115300 -0.00064600 0.00046100 -P 8.67911547 0.16334623 11.16081917 T 1 -0.00067200 -0.00056600 -0.00111300 -0.00067200 -0.00056600 -0.00111300 -P 8.52622883 6.96367150 14.79119976 T 1 0.01176300 -0.00324100 0.01395700 0.01176300 -0.00324100 0.01395700 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.06875658 1.67744178 14.76692241 T 1 -0.00192400 -0.00177000 0.00050200 -0.00192400 -0.00177000 0.00050200 -Zr 3.00723923 12.40090956 20.66369083 T 1 0.00114200 0.00020400 0.00106600 0.00114200 0.00020400 0.00106600 -Zr 3.30249585 8.15362081 20.71485463 T 1 -0.03644000 0.00287900 -0.02065800 -0.03644000 0.00287900 -0.02065800 -Zr 4.09478461 5.73060310 18.72080719 T 1 -0.00098500 0.01127600 0.00948600 -0.00098500 0.01127600 0.00948600 -Sb 4.23432183 10.32729455 18.87379085 T 1 0.00068900 0.00581400 0.00555500 0.00068900 0.00581400 0.00555500 -Sb 3.19162903 3.43334539 17.07430256 T 1 0.00191500 -0.00557800 -0.00381700 0.00191500 -0.00557800 -0.00381700 -P 1.98510680 0.15780177 15.01332361 T 1 0.00124300 -0.00222600 -0.00416900 0.00124300 -0.00222600 -0.00416900 -P 1.89080775 6.96432163 18.75313404 T 1 0.00126000 -0.00284500 0.01013600 0.00126000 -0.00284500 0.01013600 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40502273 1.67748197 12.83792431 T 1 -0.00435600 -0.00151400 -0.00325100 -0.00435600 -0.00151400 -0.00325100 -Zr 6.37185915 12.40346891 18.71782417 T 1 0.00147800 -0.00263700 -0.00103900 0.00147800 -0.00263700 -0.00103900 -Zr 6.24150884 8.14002483 18.74391537 T 1 -0.00716400 -0.00816000 0.00463600 -0.00716400 -0.00816000 0.00463600 -Zr 7.45168224 5.73648218 16.69336694 T 1 0.00211300 0.00891100 -0.00703100 0.00211300 0.00891100 -0.00703100 -Sb 7.60676524 10.27889966 17.01218114 T 1 -0.00370500 0.00478400 -0.00179200 -0.00370500 0.00478400 -0.00179200 -Sb 6.49836452 3.48350287 15.11917934 T 1 -0.00593300 0.00262100 -0.00101400 -0.00593300 0.00262100 -0.00101400 -P 5.32835412 0.14667981 13.08869591 T 1 0.00134100 -0.00202700 -0.00211900 0.00134100 -0.00202700 -0.00211900 -P 5.22585756 6.92839661 16.78196301 T 1 0.00565800 -0.00633700 0.00265800 0.00565800 -0.00633700 0.00265800 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.12758578 6.96717238 20.10763436 T 2 0.00243000 -0.00477300 -0.01359000 0.00243000 -0.00477300 -0.01359000 -O 4.63734239 7.64265378 21.91556245 T 2 0.00708800 -0.02242400 0.01473500 0.00708800 -0.02242400 0.01473500 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-518.96903496 energy=-518.96903496 pbc="T T T" -Zr 0.75946870 1.69054279 16.69210819 T 1 0.00660200 -0.00502400 -0.01006400 0.00660200 -0.00502400 -0.01006400 -Zr 9.70182995 12.39453387 16.79426577 T 1 0.00810600 -0.00483800 0.00375500 0.00810600 -0.00483800 0.00375500 -Zr 9.57774416 8.16306092 16.66242107 T 1 -0.01964500 0.01392600 0.01885200 -0.01964500 0.01392600 0.01885200 -Zr 0.66730842 5.70711650 20.58004602 T 1 -0.00490100 -0.03607100 -0.01620900 -0.00490100 -0.03607100 -0.01620900 -Sb 0.92980977 10.24755256 20.87956962 T 1 0.01637400 -0.01989200 -0.01330200 0.01637400 -0.01989200 -0.01330200 -Sb 9.83073248 3.48408983 13.19767395 T 1 -0.02100100 0.00361400 -0.02317300 -0.02100100 0.00361400 -0.02317300 -P 8.68107323 0.16130339 11.16004415 T 1 0.00067600 -0.00970400 -0.00412700 0.00067600 -0.00970400 -0.00412700 -P 8.52911590 6.96337321 14.79396422 T 1 0.00878600 -0.00040400 0.00733500 0.00878600 -0.00040400 0.00733500 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.06926357 1.67644973 14.76484225 T 1 0.00112800 -0.00597500 -0.00529400 0.00112800 -0.00597500 -0.00529400 -Zr 3.01060111 12.39719154 20.66344627 T 1 0.01346800 -0.00284600 -0.00116800 0.01346800 -0.00284600 -0.00116800 -Zr 3.41002581 8.13496049 20.77513684 T 1 0.36572800 -0.06512200 0.21163400 0.36572800 -0.06512200 0.21163400 -Zr 4.09683646 5.70444988 18.69239131 T 1 0.01429200 -0.06897600 -0.07627800 0.01429200 -0.06897600 -0.07627800 -Sb 4.24628704 10.33121779 18.87746679 T 1 0.04571900 0.01577900 0.00888300 0.04571900 0.01577900 0.00888300 -Sb 3.19414879 3.41470629 17.06076256 T 1 0.00580800 -0.06572900 -0.05095800 0.00580800 -0.06572900 -0.05095800 -P 1.98395037 0.15661932 15.00921305 T 1 -0.00491000 -0.00769100 -0.01687200 -0.00491000 -0.00769100 -0.01687200 -P 1.89612929 6.96662475 18.76441340 T 1 0.01810000 0.00331700 0.03902000 0.01810000 0.00331700 0.03902000 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40384505 1.67967198 12.83846356 T 1 -0.00924900 0.00402800 -0.00078400 -0.00924900 0.00402800 -0.00078400 -Zr 6.37203519 12.40515568 18.71875553 T 1 -0.00075900 0.00486600 0.00018300 -0.00075900 0.00486600 0.00018300 -Zr 6.26151874 8.13292276 18.73455392 T 1 0.05126000 -0.03618000 -0.00618500 0.05126000 -0.03618000 -0.00618500 -Zr 7.45236440 5.73121648 16.69272696 T 1 -0.00247100 -0.01700800 -0.00204600 -0.00247100 -0.01700800 -0.00204600 -Sb 7.60166223 10.28189346 16.99985463 T 1 -0.02219100 0.02263300 -0.04136200 -0.02219100 0.02263300 -0.04136200 -Sb 6.49900450 3.48266317 15.11505975 T 1 -0.00397000 -0.00618600 -0.01566400 -0.00397000 -0.00618600 -0.01566400 -P 5.33024883 0.14610320 13.08767388 T 1 0.00641500 -0.00540400 -0.00855900 0.00641500 -0.00540400 -0.00855900 -P 5.22908425 6.93289454 16.76903084 T 1 0.01085400 0.00586700 -0.03416400 0.01085400 0.00586700 -0.03416400 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.16306577 6.92383012 19.96638444 T 2 0.10736700 -0.13417800 -0.47811600 0.10736700 -0.13417800 -0.47811600 -O 4.47058191 7.77861853 22.18368258 T 2 -0.56653200 0.45631900 0.85972100 -0.56653200 0.45631900 0.85972100 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.42546449 energy=-519.42546449 pbc="T T T" -Zr 0.76105049 1.68523089 16.68508714 T 1 0.00177300 -0.00978000 -0.00726200 0.00177300 -0.00978000 -0.00726200 -Zr 9.70600064 12.38961630 16.79166504 T 1 0.00676900 -0.00616200 -0.00941100 0.00676900 -0.00616200 -0.00941100 -Zr 9.56922568 8.16452246 16.67251541 T 1 -0.01452500 -0.00065600 0.00709600 -0.01452500 -0.00065600 0.00709600 -Zr 0.66678081 5.69095825 20.56744376 T 1 -0.00477100 -0.01774200 -0.01769100 -0.00477100 -0.01774200 -0.01769100 -Sb 0.93834564 10.23136197 20.87446616 T 1 0.00764400 -0.02517100 -0.00959700 0.00764400 -0.02517100 -0.00959700 -Sb 9.82190273 3.48554109 13.18041630 T 1 -0.00754800 0.00722000 -0.02397800 -0.00754800 0.00722000 -0.02397800 -P 8.68425292 0.15674909 11.15737524 T 1 0.00488200 -0.00670500 -0.00615700 0.00488200 -0.00670500 -0.00615700 -P 8.53431511 6.96069232 14.79720407 T 1 0.01119900 -0.00098700 0.01461700 0.01119900 -0.00098700 0.01461700 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.07086257 1.67185705 14.75966657 T 1 0.00213300 -0.00436000 -0.00442300 0.00213300 -0.00436000 -0.00442300 -Zr 3.01661690 12.39330637 20.66068053 T 1 0.01179800 -0.01045400 -0.00620600 0.01179800 -0.01045400 -0.00620600 -Zr 3.49697981 8.12644355 20.84811062 T 1 0.11754600 -0.00909100 0.12692000 0.11754600 -0.00909100 0.12692000 -Zr 4.11382979 5.69043453 18.67203206 T 1 0.01900200 -0.00979600 -0.02533100 0.01900200 -0.00979600 -0.02533100 -Sb 4.27133298 10.32164557 18.89144065 T 1 0.02298000 -0.00973400 0.01366000 0.02298000 -0.00973400 0.01366000 -Sb 3.19616880 3.40510873 17.04585169 T 1 0.00246500 -0.01685600 -0.02007200 0.00246500 -0.01685600 -0.02007200 -P 1.98469508 0.15084966 15.00225582 T 1 0.00388600 -0.00760000 -0.01293500 0.00388600 -0.00760000 -0.01293500 -P 1.91728091 6.97634990 18.78681241 T 1 0.00979300 -0.01521700 0.01582900 0.00979300 -0.01521700 0.01582900 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40111814 1.67874142 12.83576790 T 1 -0.00644700 -0.00579900 0.00096400 -0.00644700 -0.00579900 0.00096400 -Zr 6.37521550 12.40805867 18.71766677 T 1 0.00566200 0.00034400 0.00074500 0.00566200 0.00034400 0.00074500 -Zr 6.28632747 8.11813237 18.72960597 T 1 0.01199700 -0.04046800 0.00586300 0.01199700 -0.04046800 0.00586300 -Zr 7.45348116 5.72688749 16.69313266 T 1 -0.00003200 -0.00063900 -0.00663400 -0.00003200 -0.00063900 -0.00663400 -Sb 7.59385194 10.28333680 16.98613117 T 1 -0.01624700 0.00673100 -0.01972900 -0.01624700 0.00673100 -0.01972900 -Sb 6.49909999 3.48060390 15.10839901 T 1 -0.00629800 -0.00248200 -0.00910000 -0.00629800 -0.00248200 -0.00910000 -P 5.33311445 0.14334433 13.08513611 T 1 0.00270600 -0.00622000 -0.00810000 0.00270600 -0.00622000 -0.00810000 -P 5.23236524 6.93848005 16.76152217 T 1 0.01309100 0.00080600 0.00603500 0.01309100 0.00080600 0.00603500 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.17388916 6.91224833 19.95431754 T 2 0.03558400 -0.00209600 -0.02880800 0.03558400 -0.00209600 -0.02880800 -O 4.18159021 7.94934584 22.48993611 T 2 -0.39669900 0.24524100 0.38745000 -0.39669900 0.24524100 0.38745000 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-519.68420117 energy=-519.68420117 pbc="T T T" -Zr 0.76890321 1.68351299 16.67880267 T 1 0.00795900 0.00311200 0.00067200 0.00795900 0.00311200 0.00067200 -Zr 9.70976845 12.39214206 16.78972919 T 1 0.00259900 -0.00287600 -0.00273600 0.00259900 -0.00287600 -0.00273600 -Zr 9.57875489 8.17150907 16.67933558 T 1 0.00072300 -0.00839500 0.00049100 0.00072300 -0.00839500 0.00049100 -Zr 0.65895622 5.66496253 20.56368817 T 1 -0.01007300 -0.01239600 -0.00732100 -0.01007300 -0.01239600 -0.00732100 -Sb 0.91612209 10.25109625 20.84877416 T 1 -0.00586800 0.00748700 -0.00534200 -0.00586800 0.00748700 -0.00534200 -Sb 9.81133061 3.48912758 13.16050315 T 1 -0.00841300 0.00827400 -0.00964300 -0.00841300 0.00827400 -0.00964300 -P 8.69184544 0.15868168 11.15774116 T 1 0.00238600 -0.00067700 0.00285700 0.00238600 -0.00067700 0.00285700 -P 8.54140573 6.96075797 14.80289014 T 1 0.00701700 -0.00086800 0.01746000 0.00701700 -0.00086800 0.01746000 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.07401084 1.67359525 14.76127930 T 1 0.00054500 -0.00368200 -0.00141700 0.00054500 -0.00368200 -0.00141700 -Zr 3.02186137 12.39186593 20.65557051 T 1 -0.00178600 -0.00563900 -0.00123800 -0.00178600 -0.00563900 -0.00123800 -Zr 3.43170276 8.16652835 20.83024678 T 1 -0.04804000 0.01554200 0.00021800 -0.04804000 0.01554200 0.00021800 -Zr 4.15017982 5.69884878 18.69534616 T 1 0.01852600 0.00825400 -0.00041100 0.01852600 0.00825400 -0.00041100 -Sb 4.28666132 10.32953237 18.88026580 T 1 0.00657600 0.00031600 0.00551300 0.00657600 0.00031600 0.00551300 -Sb 3.20182389 3.41251749 17.05474601 T 1 0.00773200 -0.00186000 0.00133000 0.00773200 -0.00186000 0.00133000 -P 1.99020785 0.14770314 14.99724295 T 1 0.00245800 -0.00199300 -0.00123400 0.00245800 -0.00199300 -0.00123400 -P 1.93431347 6.96742287 18.80103256 T 1 0.00544900 -0.01366800 0.00659900 0.00544900 -0.01366800 0.00659900 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.39749079 1.67721018 12.83540917 T 1 -0.00121200 0.00341800 0.00500100 -0.00121200 0.00341800 0.00500100 -Zr 6.38345334 12.41518019 18.71614250 T 1 0.00254900 -0.01024200 0.00034400 0.00254900 -0.01024200 0.00034400 -Zr 6.28844379 8.12153704 18.75512723 T 1 -0.01579000 -0.01164900 0.00758000 -0.01579000 -0.01164900 0.00758000 -Zr 7.46012644 5.72999652 16.69932800 T 1 -0.00153400 0.00513000 -0.00166400 -0.00153400 0.00513000 -0.00166400 -Sb 7.59348511 10.27903279 16.98404124 T 1 0.00003900 -0.00225700 -0.00182900 0.00003900 -0.00225700 -0.00182900 -Sb 6.50156178 3.48179013 15.10812938 T 1 0.00000100 0.00804100 0.00330400 0.00000100 0.00804100 0.00330400 -P 5.33416201 0.14290484 13.08482254 T 1 0.00168500 -0.00450100 -0.00325900 0.00168500 -0.00450100 -0.00325900 -P 5.23942007 6.94330614 16.77186240 T 1 0.00638100 0.00332300 0.01214900 0.00638100 0.00332300 0.01214900 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.14812274 6.95751504 20.01530347 T 2 -0.00983800 0.01127500 0.00806600 -0.00983800 0.01127500 0.00806600 -O 3.57437239 7.99204348 22.62077100 T 2 -0.34575500 0.00116600 0.07129100 -0.34575500 0.00116600 0.07129100 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-520.09352549 energy=-520.09352549 pbc="T T T" -Zr 0.77084045 1.69047919 16.68430310 T 1 0.00487000 0.00869700 0.00408200 0.00487000 0.00869700 0.00408200 -Zr 9.71209813 12.40013886 16.79102754 T 1 0.00009100 0.00427800 0.00200000 0.00009100 0.00427800 0.00200000 -Zr 9.67485618 8.17144533 16.66547751 T 1 0.10439000 -0.01298400 -0.01299900 0.10439000 -0.01298400 -0.01299900 -Zr 0.69090360 5.68083472 20.58210051 T 1 0.03426000 0.00616900 0.01280600 0.03426000 0.00616900 0.01280600 -Sb 0.89659117 10.28789441 20.80632209 T 1 -0.02714000 0.03935100 -0.03572200 -0.02714000 0.03935100 -0.03572200 -Sb 9.81557757 3.50190730 13.17476909 T 1 0.00926800 0.01995200 0.01239100 0.00926800 0.01995200 0.01239100 -P 8.69555956 0.16452028 11.16155841 T 1 0.00279200 0.00773700 0.00686700 0.00279200 0.00773700 0.00686700 -P 8.55547865 6.96329211 14.81476522 T 1 0.01538800 0.00112300 0.01976100 0.01538800 0.00112300 0.01976100 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.07651629 1.67669643 14.76257467 T 1 0.00350400 0.00118100 -0.00268300 0.00350400 0.00118100 -0.00268300 -Zr 3.02401041 12.39606615 20.65250549 T 1 0.00038900 0.00464600 -0.00166800 0.00038900 0.00464600 -0.00166800 -Zr 3.33050586 8.16783350 20.75543547 T 1 -0.11573300 -0.00277900 -0.10383600 -0.11573300 -0.00277900 -0.10383600 -Zr 4.17393135 5.70147462 18.70364744 T 1 0.02317500 0.00874600 0.00737100 0.02317500 0.00874600 0.00737100 -Sb 4.28749608 10.34230828 18.86652752 T 1 0.00759300 0.00150200 -0.01434800 0.00759300 0.00150200 -0.01434800 -Sb 3.20355786 3.41751576 17.06402030 T 1 0.00406000 0.00086900 0.00383300 0.00406000 0.00086900 0.00383300 -P 1.99431423 0.14992542 15.00032503 T 1 0.00503900 -0.00177800 0.00215100 0.00503900 -0.00177800 0.00215100 -P 1.94528570 6.95587601 18.79056290 T 1 0.00352300 -0.01586700 -0.01169200 0.00352300 -0.01586700 -0.01169200 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.39958814 1.68109178 12.83906610 T 1 -0.00054000 0.00534600 0.00409400 -0.00054000 0.00534600 0.00409400 -Zr 6.39175840 12.41393646 18.71205941 T 1 0.01092500 -0.01055200 -0.00362600 0.01092500 -0.01055200 -0.00362600 -Zr 6.27363685 8.13380657 18.77297150 T 1 -0.02418100 0.01029300 0.01737200 -0.02418100 0.01029300 0.01737200 -Zr 7.47313665 5.73808905 16.70690189 T 1 0.01306500 0.00711100 0.00850600 0.01306500 0.00711100 0.00850600 -Sb 7.62393620 10.25829003 16.99267819 T 1 0.03574000 -0.02477700 0.00827300 0.03574000 -0.02477700 0.00827300 -Sb 6.50797185 3.48757031 15.11296595 T 1 0.00278600 0.00323800 0.00278600 0.00278600 0.00323800 0.00278600 -P 5.33914911 0.14431151 13.08488075 T 1 0.00410900 -0.00632100 -0.00731800 0.00410900 -0.00632100 -0.00731800 -P 5.24771456 6.94725617 16.77758436 T 1 0.00596900 0.00679300 0.00705200 0.00596900 0.00679300 0.00705200 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.10600526 6.99188053 20.05414697 T 2 -0.05971100 0.02195700 0.03377700 -0.05971100 0.02195700 0.03377700 -O 2.90870286 7.78319494 22.51369981 T 2 -0.79099800 -0.27396500 -0.09882600 -0.79099800 -0.27396500 -0.09882600 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-521.18983964 energy=-521.18983964 pbc="T T T" -Zr 0.76536134 1.69360141 16.69131009 T 1 -0.01145400 0.00535300 0.01345700 -0.01145400 0.00535300 0.01345700 -Zr 9.70464359 12.40206859 16.79393132 T 1 -0.01744300 0.00349900 0.00956700 -0.01744300 0.00349900 0.00956700 -Zr 9.96907349 8.13913925 16.62477632 T 1 0.80473100 -0.09560900 -0.10290400 0.80473100 -0.09560900 -0.10290400 -Zr 0.74621916 5.72486437 20.59630525 T 1 0.15074400 0.10050100 0.03743300 0.15074400 0.10050100 0.03743300 -Sb 0.89079762 10.33217681 20.75027978 T 1 -0.01455300 0.13111900 -0.14112900 -0.01455300 0.13111900 -0.14112900 -Sb 9.82346995 3.50903931 13.19277055 T 1 0.03070600 0.02762800 0.04285200 0.03070600 0.02762800 0.04285200 -P 8.69235932 0.16853701 11.16272618 T 1 -0.00916800 0.01579200 0.00134400 -0.00916800 0.01579200 0.00134400 -P 8.57501334 6.97569969 14.84454016 T 1 0.05016600 0.02684300 0.07686700 0.05016600 0.02684300 0.07686700 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.07277340 1.67610922 14.76332069 T 1 -0.00368900 -0.00019300 -0.00539300 -0.00368900 -0.00019300 -0.00539300 -Zr 3.02728692 12.40443298 20.65211846 T 1 0.00569100 0.02401400 -0.01133600 0.00569100 0.02401400 -0.01133600 -Zr 3.24106869 8.14594277 20.70367690 T 1 -0.25131300 -0.06625500 -0.14439400 -0.25131300 -0.06625500 -0.14439400 -Zr 4.17688802 5.71085630 18.71203452 T 1 -0.00008900 0.03167600 0.02242300 -0.00008900 0.03167600 0.02242300 -Sb 4.26845590 10.32961789 18.86841752 T 1 -0.03964400 -0.03325900 0.01468100 -0.03964400 -0.03325900 0.01468100 -Sb 3.20076464 3.42352079 17.07307065 T 1 -0.01176000 0.01280600 0.00845300 -0.01176000 0.01280600 0.00845300 -P 1.99393803 0.14973526 15.00651991 T 1 0.00592100 -0.00834100 0.01316900 0.00592100 -0.00834100 0.01316900 -P 1.94842541 6.95394948 18.76177390 T 1 0.00091300 -0.00127400 -0.08385000 0.00091300 -0.00127400 -0.08385000 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.40599325 1.68398929 12.83994766 T 1 0.01027700 0.00386100 -0.00189300 0.01027700 0.00386100 -0.00189300 -Zr 6.39753972 12.40355292 18.70542876 T 1 0.01820100 -0.03536700 -0.01158600 0.01820100 -0.03536700 -0.01158600 -Zr 6.24257590 8.14258286 18.79236300 T 1 -0.08885000 0.02768700 0.04757000 -0.08885000 0.02768700 0.04757000 -Zr 7.47407718 5.73394598 16.70321473 T 1 0.00591400 -0.01207100 -0.00565400 0.00591400 -0.01207100 -0.00565400 -Sb 7.67216560 10.22307441 17.01815559 T 1 0.13534200 -0.10972700 0.06244700 0.13534200 -0.10972700 0.06244700 -Sb 6.50863284 3.49325676 15.11525077 T 1 -0.00585700 0.00719600 0.00402100 -0.00585700 0.00719600 0.00402100 -P 5.34496375 0.14489611 13.08329810 T 1 0.01050200 -0.00452700 -0.00460000 0.01050200 -0.00452700 -0.00460000 -P 5.25249748 6.94914513 16.78359768 T 1 0.00600400 0.01384700 0.02307900 0.00600400 0.01384700 0.02307900 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.04463644 7.02406401 20.10710128 T 2 -0.16703200 0.06936000 0.14309500 -0.16703200 0.06936000 0.14309500 -O 2.28247576 7.65162573 22.36909918 T 2 -1.77662600 -0.41710600 -0.40449200 -1.77662600 -0.41710600 -0.40449200 -74 -Lattice="10.015546798706055 -7.081493488764266e-16 -5.782478332519531 3.820292657387555e-15 13.486069679260254 7.7099714279174805 -0.0 4.720995729762256e-15 38.54985809326172" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-522.35585774 energy=-522.35585774 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-522.36081158 pbc="T T T" -Zr 0.72491695 1.67357714 16.69598684 T 1 -0.00664300 -0.01003500 -0.00470400 -0.00664300 -0.01003500 -0.00470400 0.00000000 -Zr 9.66976559 12.37902983 16.79814042 T 1 0.00099200 0.00427700 0.02215000 0.00099200 0.00427700 0.02215000 0.00000000 -Zr 9.84789306 8.11639281 16.57872210 T 1 -0.00040100 -0.00497800 0.00244800 -0.00040100 -0.00497800 0.00244800 0.00000000 -Zr 0.74222871 5.76772531 20.60612985 T 1 -0.01744700 0.01863700 -0.02839800 -0.01744700 0.01863700 -0.02839800 0.00000000 -Sb 0.88398252 10.31938143 20.76336536 T 1 -0.01161500 0.01243100 0.00954400 -0.01161500 0.01243100 0.00954400 0.00000000 -Sb 9.85094266 3.45999911 13.23056412 T 1 0.00257800 0.01178700 -0.00137400 0.00257800 0.01178700 -0.00137400 0.00000000 -P 8.65836501 0.14748598 11.15898216 T 1 -0.01169600 0.00095300 -0.00880700 -0.01169600 0.00095300 -0.00880700 0.00000000 -P 8.54154991 6.94844149 14.81646948 T 1 0.00270900 0.01051100 0.01701000 0.00270900 0.01051100 0.01701000 0.00000000 -Zr 0.81279206 1.59104729 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.03494300 -0.17280300 -0.06289300 0.00000000 -Zr 9.71550047 12.31014061 12.99014139 F 0 0.00000000 0.00000000 0.00000000 0.25575500 -0.21717900 0.48559400 0.00000000 -Zr 9.71550047 8.33408231 12.99014139 F 0 0.00000000 0.00000000 0.00000000 -0.06008200 0.32016800 -0.16228800 0.00000000 -Zr 0.81279206 5.56710577 16.84512854 F 0 0.00000000 0.00000000 0.00000000 -0.01279600 -0.53794600 -0.02871400 0.00000000 -Sb 0.81279206 10.32211161 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.01967200 0.37960100 -0.06169100 0.00000000 -Sb 9.71550047 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.03592000 0.00526000 0.02378000 0.00000000 -P 8.60266197 0.20755911 7.20766401 F 0 0.00000000 0.00000000 0.00000000 -0.29432500 0.23952100 -0.46520100 0.00000000 -P 8.60266197 6.95059347 11.06265020 F 0 0.00000000 0.00000000 0.00000000 0.05993900 -0.02665400 -0.01656900 0.00000000 -Zr 0.81279206 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.58868300 -0.46930200 0.99979500 0.00000000 -Zr 9.71550047 12.31014061 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.42629900 -1.00862000 0.76152400 0.00000000 -Zr 9.71550047 8.33408231 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.29017700 0.00861900 -0.56605500 0.00000000 -Zr 0.81279206 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.29229700 0.67288200 -0.51431800 0.00000000 -Sb 0.81279206 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.08969200 0.55246700 -0.19881200 0.00000000 -Sb 9.71550047 3.57907629 5.28016996 F 0 0.00000000 0.00000000 0.00000000 -0.27911700 0.15172100 -0.49694600 0.00000000 -P 8.60266197 0.20755911 3.35267782 F 0 0.00000000 0.00000000 0.00000000 -0.45297300 0.47002900 -0.79568900 0.00000000 -P 8.60266197 6.95059347 7.20766401 F 0 0.00000000 0.00000000 0.00000000 0.41674700 -0.39262800 0.79046200 0.00000000 -Zr 4.04623156 1.66302749 14.76333357 T 1 0.01217400 0.00252200 0.00537100 0.01217400 0.00252200 0.00537100 0.00000000 -Zr 3.01099055 12.41559862 20.66082540 T 1 -0.01203100 0.01431600 0.02120800 -0.01203100 0.01431600 0.02120800 0.00000000 -Zr 3.06092321 8.06208934 20.61803719 T 1 -0.04265800 0.01704200 0.00752400 -0.04265800 0.01704200 0.00752400 0.00000000 -Zr 4.11946861 5.69360454 18.69788477 T 1 -0.00138400 0.03218600 0.00257700 -0.00138400 0.03218600 0.00257700 0.00000000 -Sb 4.17271571 10.30732057 18.90278919 T 1 0.00729000 -0.03266800 -0.00087600 0.00729000 -0.03266800 -0.00087600 0.00000000 -Sb 3.15735416 3.41786065 17.06919147 T 1 0.01359700 0.03142700 0.02592200 0.01359700 0.03142700 0.02592200 0.00000000 -P 1.96524065 0.13368333 15.01949181 T 1 0.00518300 0.00690100 0.00193200 0.00518300 0.00690100 0.00193200 0.00000000 -P 1.89492649 6.92395305 18.69419599 T 1 -0.00021000 0.00530400 0.01635400 -0.00021000 0.00530400 0.01635400 0.00000000 -Zr 4.15130758 1.59104729 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.03413400 -0.16551300 -0.07164600 0.00000000 -Zr 3.03846931 12.31014061 16.84512758 F 0 0.00000000 0.00000000 0.00000000 0.28741300 -0.25998000 0.48553200 0.00000000 -Zr 3.03846931 8.33408231 16.84512758 F 0 0.00000000 0.00000000 0.00000000 -0.11473600 0.29846000 -0.18862400 0.00000000 -Zr 4.15130758 5.56710577 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.07803900 -0.40752300 0.16735100 0.00000000 -Sb 4.15130758 10.32211161 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.03508000 0.34345900 -0.01216900 0.00000000 -Sb 3.03846931 3.57907629 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.01030800 0.00908300 0.01484800 0.00000000 -P 1.92563057 0.20755911 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.29540200 0.25689100 -0.49499100 0.00000000 -P 1.92563057 6.95059347 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.00328100 -0.06177600 0.03957500 0.00000000 -Zr 4.15130758 1.59104729 7.20766306 F 0 0.00000000 0.00000000 0.00000000 0.57674600 -0.46781500 0.99139200 0.00000000 -Zr 3.03846931 12.31014061 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.40367800 -1.00658900 0.72639500 0.00000000 -Zr 3.03846931 8.33408231 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.34495200 -0.03926000 -0.53494600 0.00000000 -Zr 4.15130758 5.56710577 11.06264830 F 0 0.00000000 0.00000000 0.00000000 -0.35603600 0.68404600 -0.57143700 0.00000000 -Sb 4.15130758 10.32211161 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.08181900 0.58882700 -0.18453600 0.00000000 -Sb 3.03846931 3.57907629 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.26262000 0.13890700 -0.48603800 0.00000000 -P 1.92563057 0.20755911 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.46894900 0.46946000 -0.79622200 0.00000000 -P 1.92563057 6.95059347 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.47363800 -0.39195400 0.75548900 0.00000000 -Zr 7.40957959 1.67706591 12.83309831 T 1 -0.01057600 -0.01084300 0.00988300 -0.01057600 -0.01084300 0.00988300 0.00000000 -Zr 6.36176029 12.38201538 18.71419377 T 1 0.01324100 -0.00092300 0.01703600 0.01324100 -0.00092300 0.01703600 0.00000000 -Zr 6.10063872 8.13909250 18.86015028 T 1 -0.01596000 0.03137900 -0.02342000 -0.01596000 0.03137900 -0.02342000 0.00000000 -Zr 7.40773355 5.72148836 16.68325894 T 1 -0.00716400 0.00018000 -0.00042000 -0.00716400 0.00018000 -0.00042000 0.00000000 -Sb 7.63861107 10.19740414 17.10519893 T 1 -0.00803900 0.00513000 0.00666100 -0.00803900 0.00513000 0.00666100 0.00000000 -Sb 6.48492742 3.48176693 15.09741804 T 1 -0.01082800 0.02496700 0.01757800 -0.01082800 0.02496700 0.01757800 0.00000000 -P 5.33355809 0.14049416 13.08730226 T 1 -0.00383600 0.01099900 -0.00031300 -0.00383600 0.01099900 -0.00031300 0.00000000 -P 5.22505520 6.95567155 16.79347207 T 1 0.02251700 0.01893000 -0.00427700 0.02251700 0.01893000 -0.00427700 0.00000000 -Zr 7.48982334 1.59104729 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.06399100 -0.16196100 -0.08649500 0.00000000 -Zr 6.37698460 12.31014061 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.33174000 -0.34633900 0.56219200 0.00000000 -Zr 6.37698460 8.33408231 14.91763449 F 0 0.00000000 0.00000000 0.00000000 0.12682400 0.32726900 0.12786600 0.00000000 -Zr 7.48982334 5.56710577 12.99014235 F 0 0.00000000 0.00000000 0.00000000 0.16350500 -0.49287600 0.17093800 0.00000000 -Sb 7.48982334 10.32211161 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.02213400 0.36136300 0.01197900 0.00000000 -Sb 6.37698460 3.57907629 11.06264830 F 0 0.00000000 0.00000000 0.00000000 0.00459000 -0.00598200 -0.02176600 0.00000000 -P 5.26414633 0.20755911 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.25818700 0.21869700 -0.47623500 0.00000000 -P 5.26414633 6.95059347 12.99014235 F 0 0.00000000 0.00000000 0.00000000 -0.04994700 0.03316800 0.03980900 0.00000000 -Zr 7.48982334 1.59104729 5.28017092 F 0 0.00000000 0.00000000 0.00000000 0.56918000 -0.46211200 0.99974600 0.00000000 -Zr 6.37698460 12.31014061 11.06264925 F 0 0.00000000 0.00000000 0.00000000 0.43604800 -1.02383200 0.72828700 0.00000000 -Zr 6.37698460 8.33408231 11.06264925 F 0 0.00000000 0.00000000 0.00000000 -0.33002000 -0.05811700 -0.52481000 0.00000000 -Zr 7.48982334 5.56710577 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.34931100 0.67514000 -0.60863900 0.00000000 -Sb 7.48982334 10.32211161 9.13515615 F 0 0.00000000 0.00000000 0.00000000 -0.09992600 0.57339800 -0.17632900 0.00000000 -Sb 6.37698460 3.57907629 7.20766306 F 0 0.00000000 0.00000000 0.00000000 -0.26424600 0.15503900 -0.48547000 0.00000000 -P 5.26414633 0.20755911 5.28017092 F 0 0.00000000 0.00000000 0.00000000 -0.42079800 0.45625200 -0.71972700 0.00000000 -P 5.26414633 6.95059347 9.13515615 F 0 0.00000000 0.00000000 0.00000000 0.45145400 -0.40507800 0.76461400 0.00000000 -C 4.87652439 7.01351997 20.18238436 T 2 0.00657500 -0.01598100 0.03059400 0.00657500 -0.01598100 0.03059400 0.00000000 -O 1.63951357 7.08331704 22.03915156 T 2 -0.01795500 0.00765900 0.02088500 -0.01795500 0.00765900 0.02088500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz deleted file mode 100644 index 4e2cb9dfe..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_425_9130_44_100-0.xyz +++ /dev/null @@ -1,680 +0,0 @@ -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-339.81360917 energy=-339.81360917 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-339.80563187 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.00438800 -0.02554000 -0.33080600 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00298400 -0.00826800 -0.07605400 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.03830900 -0.11181900 -0.20917700 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00320700 0.70983500 1.15684000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.01051400 -0.76453200 1.01515800 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.02476600 0.09793500 -0.33465500 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.00827400 0.40320700 -0.08333900 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.03426400 -1.07326700 -0.30421500 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.03463000 1.11584000 -0.31319900 0.00000000 -P 11.06817913 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.02799000 -0.22691500 -0.38953800 0.00000000 -K 11.06256294 7.37215082 13.18534992 T 1 0.00435800 0.00954500 -0.01834300 0.00435800 0.00954500 -0.01834300 0.00000000 -K 1.75462244 0.74924523 11.60419281 T 1 0.01295300 -0.00200700 -0.00730900 0.01295300 -0.00200700 -0.00730900 0.00000000 -Co 1.82561796 4.07902632 12.75981458 T 1 0.02382700 -0.00567200 0.02632400 0.02382700 -0.00567200 0.02632400 0.00000000 -Co 11.05758481 4.26918418 11.09388051 T 1 -0.01895600 0.02268900 -0.02039900 -0.01895600 0.02268900 -0.02039900 0.00000000 -Co 11.04997490 10.91534158 11.08403115 T 1 0.01849800 0.00491600 -0.02548600 0.01849800 0.00491600 -0.02548600 0.00000000 -Co 1.69843415 10.86347646 12.83719087 T 1 -0.00073700 0.00678600 0.00735700 -0.00073700 0.00678600 0.00735700 0.00000000 -P 11.05506959 3.70518422 13.40629948 T 1 -0.00914000 0.02007500 0.00649700 -0.00914000 0.02007500 0.00649700 0.00000000 -P 1.81283507 5.41171696 11.10057826 T 1 0.00011300 0.01337100 0.01972500 0.00011300 0.01337100 0.01972500 0.00000000 -P 1.74624283 9.67882973 11.06747324 T 1 -0.00896400 0.00022200 -0.00512700 -0.00896400 0.00022200 -0.00512700 0.00000000 -P 11.04625445 11.94966558 13.09096792 T 1 0.02191100 0.01219300 -0.00567100 0.02191100 0.01219300 -0.00567100 0.00000000 -K 3.63384032 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.02931200 -0.01630300 -0.24846500 0.00000000 -K 5.49242496 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00066700 -0.00163700 -0.07934300 0.00000000 -Co 5.49242496 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.00707500 0.09687000 -0.23099700 0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00602900 0.69700700 1.05161100 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00469500 -0.75624100 1.09752800 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00271400 0.12405400 -0.26740600 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.12124900 0.15916300 -0.54604600 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00191600 -1.09633900 -0.26399000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.03835300 1.11417300 -0.31465300 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.05033700 -0.43324600 -0.03376200 0.00000000 -K 3.65382757 7.69449288 13.38841918 T 1 0.01061700 0.00858200 0.00140700 0.01061700 0.00858200 0.00140700 0.00000000 -K 5.46653251 0.67870895 11.54308625 T 1 0.00480000 0.01028100 -0.01949700 0.00480000 0.01028100 -0.01949700 0.00000000 -Co 5.48123062 4.12808804 13.01755601 T 1 0.01661600 0.02079100 -0.01191100 0.01661600 0.02079100 -0.01191100 0.00000000 -Co 3.67344971 4.18223121 11.09401916 T 1 -0.01421300 0.00761600 0.02617900 -0.01421300 0.00761600 0.02617900 0.00000000 -Co 3.61972497 10.86193970 11.10905295 T 1 0.00358300 0.00015600 0.01495900 0.00358300 0.00015600 0.01495900 0.00000000 -Co 5.55757002 10.97505255 12.79917568 T 1 0.00168000 -0.00883300 0.00879300 0.00168000 -0.00883300 0.00879300 0.00000000 -P 3.65014125 3.02799935 12.96980614 T 1 -0.00496900 0.01369000 0.01763700 -0.00496900 0.01369000 0.01763700 0.00000000 -P 5.48862047 5.39152026 11.16856981 T 1 -0.00861100 -0.00767400 -0.02861100 -0.00861100 -0.00767400 -0.02861100 0.00000000 -P 5.51274944 9.70816650 11.08189958 T 1 0.00422900 0.00779300 0.00863300 0.00422900 0.00779300 0.00863300 0.00000000 -P 3.62482149 11.24397871 13.46838507 T 1 0.00658500 -0.02056900 0.01104600 0.00658500 -0.02056900 0.01104600 0.00000000 -K 7.35100985 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.02889700 -0.02258100 -0.23361800 0.00000000 -K 9.20959473 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00002700 -0.00843600 -0.08148800 0.00000000 -Co 9.20959473 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.12401700 -0.09586500 -0.22255600 0.00000000 -Co 7.35100985 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00117600 0.69419800 1.04741700 0.00000000 -Co 7.35100985 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00720000 -0.76572100 1.03248800 0.00000000 -Co 9.20959473 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.03336300 0.03632200 -0.42469900 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 -0.11959200 0.18185300 -0.52513700 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.03154400 -1.06822400 -0.31491400 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 -0.00316900 1.15690800 -0.29709600 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.09017900 -0.25096200 -0.38528900 0.00000000 -K 7.34270518 8.06026481 13.47751582 T 1 0.02137900 0.02322000 0.02281400 0.02137900 0.02322000 0.02281400 0.00000000 -K 9.25453205 0.83625881 11.55053719 T 1 0.00530300 0.02018300 -0.00336800 0.00530300 0.02018300 -0.00336800 0.00000000 -Co 9.13268384 4.13060644 12.79225920 T 1 0.00935500 -0.00570700 0.02589800 0.00935500 -0.00570700 0.02589800 0.00000000 -Co 7.29996656 4.18456332 11.09905479 T 1 0.02945700 -0.00079200 0.00716000 0.02945700 -0.00079200 0.00716000 0.00000000 -Co 7.38680151 10.91789116 11.08930598 T 1 -0.00230700 0.00795200 -0.03040100 -0.00230700 0.00795200 -0.03040100 0.00000000 -Co 9.23361076 10.89657054 12.85271061 T 1 0.01048400 -0.00843800 0.01078300 0.01048400 -0.00843800 0.01078300 0.00000000 -P 7.31900891 3.05016414 12.98254672 T 1 -0.00596200 -0.00990200 0.01711400 -0.00596200 -0.00990200 0.01711400 0.00000000 -P 9.15428105 5.41884360 11.09713294 T 1 0.01894200 0.01740600 0.01651700 0.01894200 0.01740600 0.01651700 0.00000000 -P 9.22256854 9.68609182 11.07793745 T 1 -0.00823300 -0.02218800 0.00427800 -0.00823300 -0.02218800 0.00427800 0.00000000 -P 7.42133639 11.94601679 13.09613187 T 1 -0.04294300 0.00389100 0.01901000 -0.04294300 0.00389100 0.01901000 0.00000000 -C 6.00851931 5.52405168 15.03235703 T 2 -0.00184700 0.01035100 0.01000100 -0.00184700 0.01035100 0.01000100 0.00000000 -C 5.19701427 4.35237027 15.10199478 T 2 -0.00657300 -0.00473200 -0.00147700 -0.00657300 -0.00473200 -0.00147700 0.00000000 -H 7.10985335 5.35560531 15.10603735 T 2 0.00955400 -0.01712400 0.00779600 0.00955400 -0.01712400 0.00779600 0.00000000 -H 4.14161242 4.50583789 15.35196921 T 2 -0.01628400 -0.00418200 0.00162300 -0.01628400 -0.00418200 0.00162300 0.00000000 -H 5.65403838 3.47096006 15.56408205 T 2 0.00744100 -0.00195200 0.01042700 0.00744100 -0.00195200 0.01042700 0.00000000 -O 5.58680629 6.73340347 14.92271626 T 2 0.00748700 0.01659400 -0.01497700 0.00748700 0.01659400 -0.01497700 0.00000000 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.5866175 energy=-338.5866175 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 10.66201424 7.44699998 13.21661205 T 1 0.00577000 0.00865000 -0.00248600 0.00577000 0.00865000 -0.00248600 -K 1.73394982 0.84081759 11.53587003 T 1 -0.00009600 -0.01179100 -0.01735000 -0.00009600 -0.01179100 -0.01735000 -Co 1.77400992 4.17180844 12.87244397 T 1 -0.01093700 -0.01114300 0.00649600 -0.01093700 -0.01114300 0.00649600 -Co 11.08753181 4.19210257 11.12168312 T 1 0.00050400 0.00069800 -0.00994600 0.00050400 0.00069800 -0.00994600 -Co 11.09251815 10.91706580 11.08393487 T 1 0.00821200 -0.00561600 0.03685200 0.00821200 -0.00561600 0.03685200 -Co 1.75610668 10.85512907 12.88117855 T 1 -0.01678600 0.00551400 -0.01633700 -0.01678600 0.00551400 -0.01633700 -P 11.05946060 3.28815149 13.22303192 T 1 -0.00559600 -0.01058600 -0.00228300 -0.00559600 -0.01058600 -0.00228300 -P 1.78971597 5.41627191 11.12822933 T 1 0.00396600 0.01042200 -0.01491600 0.00396600 0.01042200 -0.01491600 -P 1.76211263 9.68161850 11.07562156 T 1 0.00172300 0.00312800 -0.00082600 0.00172300 0.00312800 -0.00082600 -P 11.11609764 11.96364604 13.08058950 T 1 0.00126000 0.00069500 -0.00578700 0.00126000 0.00069500 -0.00578700 -K 3.63384032 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 5.49242496 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 3.69348702 7.70253195 13.01292215 T 1 0.00765100 -0.00142400 0.01450700 0.00765100 -0.00142400 0.01450700 -K 5.51598203 0.76675909 11.58075936 T 1 0.00169700 0.00034500 -0.00900200 0.00169700 0.00034500 -0.00900200 -Co 5.49373751 4.49655622 13.04882451 T 1 0.00278300 -0.00688100 0.01140000 0.00278300 -0.00688100 0.01140000 -Co 3.66353536 4.24747664 11.07051926 T 1 -0.00167100 -0.00612200 0.01112600 -0.00167100 -0.00612200 0.01112600 -Co 3.59320092 10.92177031 11.09307883 T 1 -0.00734000 -0.01052600 0.00796000 -0.00734000 -0.01052600 0.00796000 -Co 5.42218532 11.01496204 12.81360757 T 1 -0.00079200 0.00341100 -0.02389200 -0.00079200 0.00341100 -0.02389200 -P 3.64218766 3.09538123 12.99214518 T 1 0.01738500 -0.00173500 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0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.63203234 9.22687243 15.48239981 T 1 0.00098000 0.01416400 0.01469400 0.00098000 0.01416400 0.01469400 -K 9.18133763 0.79614739 11.63466948 T 1 -0.00636300 0.00610900 0.00570600 -0.00636300 0.00610900 0.00570600 -Co 9.18102739 4.08260197 12.80296522 T 1 0.00486500 0.00496200 0.01232500 0.00486500 0.00496200 0.01232500 -Co 7.30101291 4.20481414 11.11363843 T 1 0.00088900 0.00027700 -0.00616600 0.00088900 0.00027700 -0.00616600 -Co 7.36302842 10.90439395 11.12143070 T 1 0.00004500 0.00570000 -0.00027800 0.00004500 0.00570000 -0.00027800 -Co 9.28873879 10.91630092 12.84783509 T 1 0.00480100 0.00812000 -0.00546700 0.00480100 0.00812000 -0.00546700 -P 7.26836629 3.25067306 13.10610719 T 1 0.00276100 0.00174800 -0.00398800 0.00276100 0.00174800 -0.00398800 -P 9.19083011 5.38102403 11.11602944 T 1 -0.00281500 -0.00014400 -0.00553700 -0.00281500 -0.00014400 -0.00553700 -P 9.22903543 9.70992906 11.08643120 T 1 -0.00732500 0.00011500 0.00658400 -0.00732500 0.00011500 0.00658400 -P 7.36492082 11.48275757 13.37501034 T 1 0.01767000 0.00770000 0.01067700 0.01767000 0.00770000 0.01067700 -C 6.22772152 5.83447413 14.14225781 T 2 0.01947200 -0.00634800 0.02982600 0.01947200 -0.00634800 0.02982600 -C 3.89233360 4.29543035 14.32335762 T 2 0.01593900 -0.00778400 0.00238500 0.01593900 -0.00778400 0.00238500 -H 7.34917000 5.76449708 14.30022858 T 2 -0.03335100 -0.01000500 0.02766200 -0.03335100 -0.01000500 0.02766200 -H 3.38059736 5.27376977 14.35558088 T 2 -0.02841400 -0.00672900 0.00790100 -0.02841400 -0.00672900 0.00790100 -H 4.03293458 3.89822947 15.33839499 T 2 0.00277200 -0.02612900 0.01385100 0.00277200 -0.02612900 0.01385100 -O 5.67022241 6.84137491 14.66801424 T 2 0.03001800 -0.01454900 -0.00040500 0.03001800 -0.01454900 -0.00040500 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.49740529 energy=-338.49740529 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 10.61822532 7.41587394 13.24397590 T 1 0.00533400 0.00628300 -0.00414800 0.00533400 0.00628300 -0.00414800 -K 1.71432785 0.84241123 11.49756186 T 1 0.01238900 0.00317600 0.00494800 0.01238900 0.00317600 0.00494800 -Co 1.85162313 4.17691440 12.88407753 T 1 -0.02908600 -0.02863400 -0.02709900 -0.02908600 -0.02863400 -0.02709900 -Co 11.10288368 4.20874813 11.13344686 T 1 -0.00367600 -0.00164500 0.00035200 -0.00367600 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0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 3.63763920 7.64973453 13.12333435 T 1 0.02254100 0.01134200 -0.01983200 0.02254100 0.01134200 -0.01983200 -K 5.56264052 0.72960186 11.51929754 T 1 -0.01509200 0.01047800 0.00872200 -0.01509200 0.01047800 0.00872200 -Co 5.43930051 4.55049638 13.01197258 T 1 0.01277500 -0.01372100 0.00582500 0.01277500 -0.01372100 0.00582500 -Co 3.67235230 4.25131540 11.05265912 T 1 -0.00558400 -0.00866100 -0.00253900 -0.00558400 -0.00866100 -0.00253900 -Co 3.59239242 10.92226669 11.09520831 T 1 -0.00407300 -0.00187500 -0.01208900 -0.00407300 -0.00187500 -0.01208900 -Co 5.41947259 11.01819797 12.81406936 T 1 -0.00776300 0.00220800 0.01144500 -0.00776300 0.00220800 0.01144500 -P 3.70430554 2.99654121 12.90888560 T 1 -0.00329500 0.02500700 0.00977000 -0.00329500 0.02500700 0.00977000 -P 5.49284122 5.49035132 11.05093256 T 1 0.00623700 -0.00824700 -0.00613500 0.00623700 -0.00824700 -0.00613500 -P 5.47705969 9.73551748 11.10455039 T 1 -0.00264800 0.00713800 0.00927000 -0.00264800 0.00713800 0.00927000 -P 3.54966492 11.96804715 13.09760849 T 1 0.00210700 -0.00250300 -0.00875600 0.00210700 -0.00250300 -0.00875600 -K 7.35100985 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.20959473 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.64929557 9.25571005 15.51687590 T 1 -0.01484200 -0.01566900 -0.00156500 -0.01484200 -0.01566900 -0.00156500 -K 9.18577241 0.85997019 11.73151082 T 1 0.00213500 -0.00980000 -0.00945100 0.00213500 -0.00980000 -0.00945100 -Co 9.15594830 4.10430776 12.79415175 T 1 -0.00390200 -0.00150000 -0.00293900 -0.00390200 -0.00150000 -0.00293900 -Co 7.28987992 4.22194261 11.10420217 T 1 0.00147100 -0.00854100 -0.00420300 0.00147100 -0.00854100 -0.00420300 -Co 7.35916523 10.90862713 11.12334100 T 1 0.00651600 -0.00710700 -0.00003100 0.00651600 -0.00710700 -0.00003100 -Co 9.28579070 10.93456104 12.84838009 T 1 0.00457100 -0.00050500 -0.00135700 0.00457100 -0.00050500 -0.00135700 -P 7.21964994 3.30201242 13.11098103 T 1 0.00360800 -0.00173100 -0.01638100 0.00360800 -0.00173100 -0.01638100 -P 9.18636451 5.39116183 11.10664916 T 1 0.00031500 -0.00206100 0.00305400 0.00031500 -0.00206100 0.00305400 -P 9.22627391 9.71700202 11.09385715 T 1 0.00553700 0.00869500 0.00346000 0.00553700 0.00869500 0.00346000 -P 7.36037876 11.49629767 13.37838977 T 1 0.00797300 -0.00668000 -0.01157600 0.00797300 -0.00668000 -0.01157600 -C 6.20614259 5.96273105 13.99590118 T 2 -0.01661000 -0.00743700 0.03633900 -0.01661000 -0.00743700 0.03633900 -C 3.85344917 4.21144805 14.24114614 T 2 0.02225100 0.00710800 0.03885900 0.02225100 0.00710800 0.03885900 -H 7.32012886 6.08201128 13.81341305 T 2 0.00608600 -0.03634500 0.05716900 0.00608600 -0.03634500 0.05716900 -H 3.05992174 5.01284394 14.32796292 T 2 0.12725700 0.16559400 -0.08369300 0.12725700 0.16559400 -0.08369300 -H 4.06799271 3.83767074 15.25319415 T 2 -0.10500200 -0.05150300 0.02953400 -0.10500200 -0.05150300 0.02953400 -O 5.68438724 6.84239893 14.74132942 T 2 -0.01287700 0.00251000 -0.00254700 -0.01287700 0.00251000 -0.00254700 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.21841472 energy=-338.21841472 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 10.61119082 7.41247791 13.24738867 T 1 -0.00015400 0.00440300 0.00012500 -0.00015400 0.00440300 0.00012500 -K 1.71138859 0.84149093 11.48791177 T 1 0.00413900 0.00299800 0.00561500 0.00413900 0.00299800 0.00561500 -Co 1.90013427 4.23082832 12.92241044 T 1 -0.04096600 -0.07162100 -0.01035300 -0.04096600 -0.07162100 -0.01035300 -Co 11.12405341 4.21217136 11.14062680 T 1 -0.01005900 -0.00956600 0.00594600 -0.01005900 -0.00956600 0.00594600 -Co 11.09279335 10.92286573 11.08853385 T 1 0.00393400 -0.00535300 -0.00674200 0.00393400 -0.00535300 -0.00674200 -Co 1.75728861 10.86798522 12.88038113 T 1 0.00466700 0.01222700 -0.00476000 0.00466700 0.01222700 -0.00476000 -P 11.09531037 3.61447764 13.36466498 T 1 -0.04017300 -0.03881300 -0.00153600 -0.04017300 -0.03881300 -0.00153600 -P 1.81262383 5.41810990 11.12026153 T 1 0.00109400 -0.02703900 0.02988000 0.00109400 -0.02703900 0.02988000 -P 1.76073765 9.68222475 11.08171646 T 1 0.00339500 0.01000200 0.00717900 0.00339500 0.01000200 0.00717900 -P 11.11693265 11.97924033 13.07935549 T 1 0.01252600 0.00627900 -0.00550500 0.01252600 0.00627900 -0.00550500 -K 3.63384032 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 5.49242496 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 3.61722234 7.61170618 13.15346584 T 1 0.00953300 -0.00290800 -0.00942900 0.00953300 -0.00290800 -0.00942900 -K 5.57271192 0.72308942 11.51461903 T 1 0.00438200 0.00102700 -0.00633900 0.00438200 0.00102700 -0.00633900 -Co 5.39016104 4.58116037 12.99011809 T 1 0.03415400 0.00811500 0.00078300 0.03415400 0.00811500 0.00078300 -Co 3.66872766 4.24342144 11.05242202 T 1 -0.00809600 -0.00184900 -0.00422200 -0.00809600 -0.00184900 -0.00422200 -Co 3.59127785 10.91976021 11.09202688 T 1 0.00340100 -0.00073400 0.00619400 0.00340100 -0.00073400 0.00619400 -Co 5.41646447 11.01442744 12.81334420 T 1 -0.00516500 0.01230000 0.00228300 -0.00516500 0.01230000 0.00228300 -P 3.72219526 2.94558061 12.89569410 T 1 0.01569200 0.03863300 0.00663400 0.01569200 0.03863300 0.00663400 -P 5.49080758 5.49565503 11.03265059 T 1 -0.00796900 -0.00026300 -0.00123400 -0.00796900 -0.00026300 -0.00123400 -P 5.47455992 9.73183586 11.10403994 T 1 -0.00110800 0.01036400 0.00691300 -0.00110800 0.01036400 0.00691300 -P 3.54858976 11.97498185 13.08690717 T 1 0.00523700 -0.02324700 -0.00289500 0.00523700 -0.02324700 -0.00289500 -K 7.35100985 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.20959473 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.65150180 9.25786981 15.51582122 T 1 -0.01041200 -0.00982600 0.00349000 -0.01041200 -0.00982600 0.00349000 -K 9.18703237 0.86355477 11.73623462 T 1 -0.00360700 0.00262400 -0.00095200 -0.00360700 0.00262400 -0.00095200 -Co 9.16187540 4.09420800 12.78829925 T 1 -0.01465700 0.01966700 0.01073800 -0.01465700 0.01966700 0.01073800 -Co 7.28605717 4.22711113 11.10109274 T 1 0.00604500 0.00548800 0.00429700 0.00604500 0.00548800 0.00429700 -Co 7.35872329 10.90487012 11.12163384 T 1 -0.00856800 -0.00403400 0.00315500 -0.00856800 -0.00403400 0.00315500 -Co 9.28580333 10.93699909 12.84604001 T 1 -0.00029800 -0.00443400 0.00359100 -0.00029800 -0.00443400 0.00359100 -P 7.19708416 3.34833228 13.12329117 T 1 -0.00433400 -0.01126500 -0.02078200 -0.00433400 -0.01126500 -0.02078200 -P 9.19232074 5.38625495 11.11048766 T 1 0.00601800 -0.00027900 -0.00501500 0.00601800 -0.00027900 -0.00501500 -P 9.22842271 9.71729744 11.09378037 T 1 0.00056600 -0.00076200 -0.00234300 0.00056600 -0.00076200 -0.00234300 -P 7.35871329 11.49389839 13.37354000 T 1 -0.00423600 -0.00009100 0.00113400 -0.00423600 -0.00009100 0.00113400 -C 6.20355435 5.99193002 13.95565079 T 2 -0.02565100 -0.01311800 0.03496100 -0.02565100 -0.01311800 0.03496100 -C 3.81643015 4.17227430 14.20967574 T 2 0.15211100 0.07200800 0.02031800 0.15211100 0.07200800 0.02031800 -H 7.30778169 6.12820938 13.72474726 T 2 -0.01937200 -0.03213700 0.06056200 -0.01937200 -0.03213700 0.06056200 -H 2.81704308 4.69693929 14.48820096 T 2 0.15260100 0.43641200 -0.30624100 0.15260100 0.43641200 -0.30624100 -H 4.26386314 3.95926695 15.18819654 T 2 -0.25983400 -0.33685600 0.20634500 -0.25983400 -0.33685600 0.20634500 -O 5.70703055 6.85297550 14.74072147 T 2 -0.01293000 0.00695700 0.02129800 -0.01293000 0.00695700 0.02129800 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.80990869 energy=-337.80990869 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 10.61078144 7.41093522 13.24635100 T 1 -0.00201300 0.00340000 0.00144300 -0.00201300 0.00340000 0.00144300 -K 1.70205266 0.84206342 11.48279504 T 1 0.00717300 0.00321100 0.00392500 0.00717300 0.00321100 0.00392500 -Co 1.92773791 4.27941247 12.92811512 T 1 -0.02164000 -0.04328600 0.06034800 -0.02164000 -0.04328600 0.06034800 -Co 11.12970186 4.21955129 11.13715216 T 1 0.01211700 -0.01192900 0.01163800 0.01211700 -0.01192900 0.01163800 -Co 11.09278454 10.92285218 11.08900840 T 1 -0.00439800 0.00197100 -0.01179500 -0.00439800 0.00197100 -0.01179500 -Co 1.75778305 10.87299821 12.87960102 T 1 0.00329900 0.00429100 0.00791600 0.00329900 0.00429100 0.00791600 -P 11.11455091 3.64427456 13.36519527 T 1 -0.02868900 -0.04738900 0.00169000 -0.02868900 -0.04738900 0.00169000 -P 1.81097457 5.43163240 11.10624952 T 1 0.00080000 -0.02304400 0.03605000 0.00080000 -0.02304400 0.03605000 -P 1.76132054 9.68489256 11.08369436 T 1 0.00258100 -0.00379000 -0.00374700 0.00258100 -0.00379000 -0.00374700 -P 11.11667425 11.98142680 13.07830608 T 1 -0.00135100 0.01046800 -0.00168300 -0.00135100 0.01046800 -0.00168300 -K 3.63384032 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 5.49242496 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 3.60950882 7.61233063 13.15556384 T 1 0.00882400 -0.00788600 -0.00193200 0.00882400 -0.00788600 -0.00193200 -K 5.57703913 0.72273098 11.50832155 T 1 0.00490100 -0.00016100 -0.00696000 0.00490100 -0.00016100 -0.00696000 -Co 5.37142840 4.57893918 12.98960383 T 1 -0.01188600 0.00473200 -0.05606000 -0.01188600 0.00473200 -0.05606000 -Co 3.66545992 4.24635409 11.05180837 T 1 -0.01090000 -0.01436800 -0.00158800 -0.01090000 -0.01436800 -0.00158800 -Co 3.59196205 10.92105556 11.09344167 T 1 0.00484500 0.00614900 -0.00768400 0.00484500 0.00614900 -0.00768400 -Co 5.41661488 11.01651198 12.81499969 T 1 -0.00003800 0.01466100 0.00099600 -0.00003800 0.01466100 0.00099600 -P 3.71355700 2.92403535 12.89167505 T 1 0.05962100 0.02732600 -0.00388000 0.05962100 0.02732600 -0.00388000 -P 5.49187952 5.49003088 11.03489199 T 1 -0.00181900 0.00721700 -0.01488900 -0.00181900 0.00721700 -0.01488900 -P 5.47471140 9.73346005 11.10612717 T 1 -0.00186400 0.00402200 0.00085700 -0.00186400 0.00402200 0.00085700 -P 3.54923320 11.97766909 13.08628989 T 1 0.01157000 -0.00674200 0.00221000 0.01157000 -0.00674200 0.00221000 -K 7.35100985 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.20959473 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.65486755 9.25662679 15.51267039 T 1 -0.00739100 -0.00456400 0.00061300 -0.00739100 -0.00456400 0.00061300 -K 9.18678458 0.86287086 11.73578280 T 1 -0.00488600 0.00642600 0.00013900 -0.00488600 0.00642600 0.00013900 -Co 9.16947350 4.08064288 12.78302208 T 1 -0.01280100 0.03467600 0.01716100 -0.01280100 0.03467600 0.01716100 -Co 7.28279612 4.22104003 11.10514261 T 1 0.01836300 0.00232600 -0.01858600 0.01836300 0.00232600 -0.01858600 -Co 7.35857950 10.90553095 11.12278056 T 1 -0.00486300 0.00040400 0.00053500 -0.00486300 0.00040400 0.00053500 -Co 9.28570044 10.93743599 12.84698634 T 1 -0.00218800 0.00068300 0.00594100 -0.00218800 0.00068300 0.00594100 -P 7.19830298 3.36265898 13.14061536 T 1 -0.03547400 0.00463800 -0.01442500 -0.03547400 0.00463800 -0.01442500 -P 9.18970282 5.38088304 11.11315011 T 1 0.00406000 0.00923800 -0.00563900 0.00406000 0.00923800 -0.00563900 -P 9.22815777 9.71789507 11.09476815 T 1 0.00047900 -0.00272500 -0.00434700 0.00047900 -0.00272500 -0.00434700 -P 7.35893231 11.49766287 13.37433976 T 1 -0.00295100 -0.00016300 0.00023100 -0.00295100 -0.00016300 0.00023100 -C 6.21464440 6.00115568 13.92936321 T 2 -0.03963200 -0.00386300 0.04936900 -0.03963200 -0.00386300 0.04936900 -C 3.72883823 4.12650395 14.21192937 T 2 0.20145800 0.09119800 -0.04977600 0.20145800 0.09119800 -0.04977600 -H 7.31509990 6.14792661 13.69044759 T 2 -0.02752600 -0.02828600 0.02712000 -0.02752600 -0.02828600 0.02712000 -H 2.71406503 4.40974140 14.67954803 T 2 -0.01727100 0.38899300 -0.37696300 -0.01727100 0.38899300 -0.37696300 -H 4.42971386 4.16619523 15.05291802 T 2 -0.14603200 -0.35782600 0.36239000 -0.14603200 -0.35782600 0.36239000 -O 5.71814762 6.84873761 14.73039647 T 2 -0.01755500 0.00822400 0.02372500 -0.01755500 0.00822400 0.02372500 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.61364303 energy=-337.61364303 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.65528704 9.26179770 15.51240926 T 1 -0.00682100 0.00368100 -0.00228500 -0.00682100 0.00368100 -0.00228500 -K 9.18791163 0.86055011 11.73342225 T 1 -0.00149500 0.00193200 -0.00391200 -0.00149500 0.00193200 -0.00391200 -Co 9.17601685 4.06228096 12.77599001 T 1 -0.00135100 0.00704600 -0.00600400 -0.00135100 0.00704600 -0.00600400 -Co 7.27529362 4.21586755 11.11211130 T 1 0.00140700 -0.00859400 0.00514300 0.00140700 -0.00859400 0.00514300 -Co 7.35888032 10.90594417 11.12198865 T 1 -0.00209700 -0.00125300 0.00301900 -0.00209700 -0.00125300 0.00301900 -Co 9.28543881 10.93586594 12.84724506 T 1 0.00625100 0.00304600 0.00497300 0.00625100 0.00304600 0.00497300 -P 7.20975754 3.35663875 13.15438330 T 1 -0.00034500 -0.00336100 -0.00119000 -0.00034500 -0.00336100 -0.00119000 -P 9.18214240 5.37772582 11.11424231 T 1 -0.00433200 -0.00226900 -0.00046100 -0.00433200 -0.00226900 -0.00046100 -P 9.22816800 9.71712487 11.09418727 T 1 -0.00014900 -0.00189500 -0.00435000 -0.00014900 -0.00189500 -0.00435000 -P 7.35945018 11.50030282 13.37277510 T 1 0.00248600 -0.00116800 0.00371500 0.00248600 -0.00116800 0.00371500 -C 6.23383142 6.01176436 13.90938346 T 2 -0.00493800 0.01942700 0.01269400 -0.00493800 0.01942700 0.01269400 -C 3.62275393 4.07397258 14.23789002 T 2 -0.00145600 -0.00625100 0.00314900 -0.00145600 -0.00625100 0.00314900 -H 7.33063351 6.16174519 13.67334794 T 2 0.00575100 0.00069800 0.00023800 0.00575100 0.00069800 0.00023800 -H 2.72549526 4.19579836 14.88852199 T 2 0.00772300 -0.00436300 -0.00684400 0.00772300 -0.00436300 -0.00684400 -H 4.51080614 4.35493045 14.85205292 T 2 -0.00161500 -0.00363800 0.00515400 -0.00161500 -0.00363800 0.00515400 -O 5.72561570 6.84486469 14.71844380 T 2 -0.00255100 -0.00593500 -0.00099500 -0.00255100 -0.00593500 -0.00099500 -66 -Lattice="11.151508331298828 0.0 -1.793299192411231e-15 2.1648832290092727e-15 13.462177276611328 -2.1648832290092727e-15 0.0 0.0 29.737356185913086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-337.8167626 energy=-337.8167626 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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11.12380045 4.23906680 11.11808199 T 1 -0.00891300 0.01884400 -0.01989900 -0.00891300 0.01884400 -0.01989900 -Co 11.09219508 10.92256388 11.08857537 T 1 0.00278900 -0.00109300 -0.00383100 0.00278900 -0.00109300 -0.00383100 -Co 1.75719755 10.87155016 12.88067850 T 1 0.00287200 0.00583600 -0.00179700 0.00287200 0.00583600 -0.00179700 -P 11.13765211 3.69556827 13.36008233 T 1 0.01503300 0.04060100 -0.00717300 0.01503300 0.04060100 -0.00717300 -P 1.80795503 5.44789108 11.07794251 T 1 0.00023400 0.01383700 -0.02134900 0.00023400 0.01383700 -0.02134900 -P 1.76116224 9.68461440 11.08310116 T 1 0.00111300 0.00679700 -0.00231600 0.00111300 0.00679700 -0.00231600 -P 11.11574678 11.98062244 13.07905713 T 1 0.00151400 0.00211800 -0.00413100 0.00151400 0.00211800 -0.00413100 -K 3.63384032 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 5.49242496 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.63384032 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.49242496 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 5.49242496 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 3.63384032 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 3.60006218 7.61633174 13.15495431 T 1 -0.00999100 -0.00248800 -0.00786600 -0.00999100 -0.00248800 -0.00786600 -K 5.57139187 0.72237584 11.51181273 T 1 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.20959473 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.35100985 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.20959473 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 9.20959473 9.71988964 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 7.35100985 12.14540577 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.65434411 9.26244455 15.51133263 T 1 -0.00530200 0.00703600 -0.00265900 -0.00530200 0.00703600 -0.00265900 -K 9.18954528 0.85741118 11.73126187 T 1 -0.00013500 -0.00394600 -0.00675000 -0.00013500 -0.00394600 -0.00675000 -Co 9.17930177 4.05249787 12.77029005 T 1 0.00545000 -0.01128700 -0.00924000 0.00545000 -0.01128700 -0.00924000 -Co 7.27131768 4.20893811 11.11920683 T 1 -0.00466400 -0.02237800 -0.00352700 -0.00466400 -0.02237800 -0.00352700 -Co 7.35896329 10.90527071 11.12272847 T 1 -0.00653100 0.00315400 -0.00069700 -0.00653100 0.00315400 -0.00069700 -Co 9.28529983 10.93527904 12.84764252 T 1 0.00252900 -0.00005300 0.00760400 0.00252900 -0.00005300 0.00760400 -P 7.22418008 3.33903612 13.15921050 T 1 0.01745100 -0.03288800 0.00661800 0.01745100 -0.03288800 0.00661800 -P 9.17536308 5.37832949 11.11453331 T 1 -0.01859400 -0.00067100 0.00141500 -0.01859400 -0.00067100 0.00141500 -P 9.22815704 9.71679219 11.09417789 T 1 -0.00002100 0.00068500 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-338.18161093 energy=-338.18161093 pbc="T T T" -K 11.06817913 7.56710339 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.77525556 0.83601475 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 4.20155907 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 4.20155907 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.06817913 10.93264771 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.77525556 10.93264771 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 11.06817913 2.98880100 9.26366425 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 1.77525556 5.41431713 7.40507984 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -P 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1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-497.55581644 energy=-497.55581644 pbc="T T T" -Zr 8.70846820 0.59891693 13.94199281 T 1 0.00296200 -0.00412100 -0.00759900 0.00296200 -0.00412100 -0.00759900 -Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 5.98687460 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 8.68177279 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 10.02922209 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 7.33432373 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 7.69789497 8.78470800 14.88069614 T 1 0.00545400 -0.00554800 0.01211600 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14.87659541 T 1 -0.02115400 -0.01278100 -0.01400100 -0.02115400 -0.01278100 -0.01400100 -W 0.57691697 4.65685745 13.08878935 T 1 -0.00604600 0.00235100 0.00322600 -0.00604600 0.00235100 0.00322600 -W 0.58550108 7.31801946 13.06734270 T 1 -0.00512500 -0.00680700 0.00270200 -0.00512500 -0.00680700 0.00270200 -W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.59097429 5.65536357 15.08022296 T 2 0.12273100 0.21953100 -0.11510600 0.12273100 0.21953100 -0.11510600 -C 6.42011566 4.90043406 16.07296269 T 2 0.11815100 0.11211600 -0.11050600 0.11815100 0.11211600 -0.11050600 -H 6.73240126 5.42858968 16.99221307 T 2 0.13734500 0.07814500 -0.12173000 0.13734500 0.07814500 -0.12173000 -O 4.65528829 6.54915719 15.68712253 T 2 -0.05688000 -0.00019000 -0.00084300 -0.05688000 -0.00019000 -0.00084300 -O 5.98332514 3.57844026 16.39023614 T 2 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 7.70242292 8.77521146 14.88682733 T 1 0.01447800 -0.01907700 0.00968900 0.01447800 -0.01907700 0.00968900 -Mo 9.68542224 8.70248971 14.87559843 T 1 -0.00543000 -0.00829800 0.00583900 -0.00543000 -0.00829800 0.00583900 -W 5.96769716 10.06324825 13.08480878 T 1 -0.00031900 -0.02336300 0.00869600 -0.00031900 -0.02336300 0.00869600 -W 5.99519851 1.92450725 13.05412042 T 1 0.00315000 -0.02369800 -0.00694400 0.00315000 -0.02369800 -0.00694400 -W 8.68177279 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 8.68177279 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 8.60583097 5.96234077 14.01919673 T 1 -0.01095300 -0.01297200 0.00470600 -0.01095300 -0.01297200 0.00470600 -Zr 5.98687460 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 5.98687460 3.29817677 10.19082260 F 0 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 -Zr 3.30221424 0.58338056 13.94242646 T 1 -0.00867700 -0.00927100 -0.00906000 -0.00867700 -0.00927100 -0.00906000 -Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 2.25944617 8.75513781 14.82741821 T 1 0.00540700 -0.02049300 0.02087000 0.00540700 -0.02049300 0.02087000 -Mo 4.30922793 8.55637301 14.90357914 T 1 -0.05146400 0.01710100 0.03548500 -0.05146400 0.01710100 0.03548500 -W 0.60152443 10.09245518 13.06366852 T 1 -0.01420000 0.00192600 -0.01321400 -0.01420000 0.00192600 -0.01321400 -W 0.60111418 1.93601177 13.09492726 T 1 -0.00356600 0.00629000 0.00759600 -0.00356600 0.00629000 0.00759600 -W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.31292122 5.90966873 14.04146796 T 1 0.02138700 -0.02081600 0.02011500 0.02138700 -0.02081600 0.02011500 -Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 2.18656522 3.26596534 14.87781778 T 1 0.01742900 -0.00646200 0.01062800 0.01742900 -0.00646200 0.01062800 -Mo 4.42846671 3.16498825 14.86889346 T 1 -0.02539000 -0.02930700 -0.01468800 -0.02539000 -0.02930700 -0.01468800 -W 0.57700984 4.66091011 13.08714615 T 1 0.00019700 0.01019300 -0.00327700 0.00019700 0.01019300 -0.00327700 -W 0.58618073 7.31766666 13.06975948 T 1 -0.00093800 -0.00383700 0.00543300 -0.00093800 -0.00383700 0.00543300 -W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.67625492 5.83991159 15.02374295 T 2 0.16657100 0.34667300 -0.10887100 0.16657100 0.34667300 -0.10887100 -C 6.47734770 4.99506691 15.98745303 T 2 0.10642100 0.19205900 -0.16350100 0.10642100 0.19205900 -0.16350100 -H 6.82385050 5.48792390 16.91502461 T 2 0.18217900 0.12129700 -0.13874600 0.18217900 0.12129700 -0.13874600 -O 4.60957087 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29511422 0.58444706 13.93964195 T 1 -0.01167500 -0.00085500 -0.00481600 -0.01167500 -0.00085500 -0.00481600 -Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 2.25876473 8.75079902 14.83919924 T 1 -0.00174600 -0.01107300 0.01913000 -0.00174600 -0.01107300 0.01913000 -Mo 4.28030403 8.57773754 14.91873924 T 1 -0.04214900 0.03254000 0.02186800 -0.04214900 0.03254000 0.02186800 -W 0.59374531 10.09421940 13.05749191 T 1 -0.01213400 0.00127300 -0.00887700 -0.01213400 0.00127300 -0.00887700 -W 0.59756825 1.94002405 13.09547006 T 1 -0.00188600 0.00554100 -0.00025300 -0.00188600 0.00554100 -0.00025300 -W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.32550308 5.91272114 14.04609267 T 1 0.01572200 -0.00323200 0.00345000 0.01572200 -0.00323200 0.00345000 -Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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6.92710642 5.57432328 16.82362158 T 2 0.14579000 0.12275300 -0.13023100 0.14579000 0.12275300 -0.13023100 -O 4.58595589 6.58090572 15.70558187 T 2 -0.05454200 0.03689500 0.02907900 -0.05454200 0.03689500 0.02907900 -O 5.94493252 3.84831264 16.29487208 T 2 -0.01506700 0.22273700 -0.08118200 -0.01506700 0.22273700 -0.08118200 -53 -Lattice="10.779593467712402 2.122913880424021e-31 1.7334908312803153e-15 -1.7454904294067117e-15 10.854211807250977 -3.074748021499713e-15 -0.0 3.747883622375048e-15 30.60379409790039" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-498.06157897 energy=-498.06157897 pbc="T T T" -Zr 8.67962992 0.59779052 13.94642417 T 1 -0.00897100 0.00182800 0.00167300 -0.00897100 0.00182800 0.00167300 -Zr 5.98687460 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 5.98687460 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 8.68177279 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0.00263400 0.01143400 0.00016600 0.00263400 0.01143400 0.00016600 -W 8.68177279 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 8.68177279 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.28880981 0.60455671 13.93969541 T 1 -0.00409900 0.00808900 -0.00148900 -0.00409900 0.00808900 -0.00148900 -Zr 0.59707793 0.58462358 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Mo 2.25196729 8.76759423 14.84659578 T 1 -0.00121900 0.00260900 0.00797500 -0.00121900 0.00260900 0.00797500 -Mo 4.26328850 8.62593170 14.92063495 T 1 -0.01130200 0.00622900 0.01256600 -0.01130200 0.00622900 0.01256600 -W 0.58834204 10.10219483 13.05621632 T 1 -0.00611900 0.00589700 -0.00172400 -0.00611900 0.00589700 -0.00172400 -W 0.59622047 1.94681964 13.09319206 T 1 0.00422200 0.00850100 -0.00176500 0.00422200 0.00850100 -0.00176500 -W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.33919381 5.94041793 14.04679635 T 1 0.00190400 0.00784100 0.00223500 0.00190400 0.00784100 0.00223500 -Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.59707793 8.72528231 10.19082260 F 0 0.00000000 0.00000000 0.00000000 0.00590100 0.05275600 -0.18164600 0.00000000 -Zr 3.29197653 8.72528231 12.10288620 F 0 0.00000000 0.00000000 0.00000000 -0.10043600 0.15939000 -0.61341100 0.00000000 -Mo 4.63942488 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 -0.07409700 -0.07169800 -0.64045100 0.00000000 -Mo 1.94452675 0.58462358 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.21710300 -0.21239400 -0.55465400 0.00000000 -Mo 2.24887031 8.78392453 14.87094026 T 1 0.00283100 -0.00048000 0.00567600 0.00283100 -0.00048000 0.00567600 0.00000000 -Mo 4.47949313 8.65617592 14.86294024 T 1 0.02783700 -0.01914500 -0.01928800 0.02783700 -0.01914500 -0.01928800 0.00000000 -W 0.61198148 10.05572643 13.09613201 T 1 0.00707800 0.00608000 -0.00653200 0.00707800 0.00608000 -0.00653200 0.00000000 -W 0.58695786 1.89404690 13.04705137 T 1 -0.00618400 -0.00374500 -0.01027000 -0.00618400 -0.00374500 -0.01027000 0.00000000 -W 3.29197653 1.94140005 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.03065500 0.26132700 0.18453400 0.00000000 -W 3.29197653 10.08205891 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.04395600 -0.22603600 0.27248300 0.00000000 -Zr 3.23672097 5.99250237 14.02999100 T 1 0.00088000 -0.01907400 0.02435500 0.00088000 -0.01907400 0.02435500 0.00000000 -Zr 0.59707793 6.01172924 8.27741146 F 0 0.00000000 0.00000000 0.00000000 0.00341400 -0.00012600 1.43933500 0.00000000 -Zr 0.59707793 3.29817677 10.19082260 F 0 0.00000000 0.00000000 0.00000000 -0.09594600 0.00986600 -0.40681600 0.00000000 -Zr 3.29197653 3.29817677 12.10288620 F 0 0.00000000 0.00000000 0.00000000 -0.01463200 -0.12999800 -0.01016200 0.00000000 -Mo 4.63942488 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 -0.05282800 -0.07921200 -0.51389500 0.00000000 -Mo 1.94452675 6.01172924 11.14685440 F 0 0.00000000 0.00000000 0.00000000 0.11010000 0.08779300 -0.46532700 0.00000000 -Mo 1.85519077 3.32163539 14.77815957 T 1 0.02936600 0.02174100 0.03393700 0.02936600 0.02174100 0.03393700 0.00000000 -Mo 4.68958593 3.34114643 14.78864512 T 1 -0.00217800 0.00076800 0.01220200 -0.00217800 0.00076800 0.01220200 0.00000000 -W 0.57626291 4.65487576 13.04757398 T 1 -0.00122100 0.02776800 -0.01128600 -0.00122100 0.02776800 -0.01128600 0.00000000 -W 0.59333309 7.35060261 13.06383154 T 1 -0.00386600 -0.01999200 -0.01549800 -0.00386600 -0.01999200 -0.01549800 0.00000000 -W 3.29197653 7.36850643 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.08698700 0.21508600 -0.01731100 0.00000000 -W 3.29197653 4.65495300 9.23411655 F 0 0.00000000 0.00000000 0.00000000 -0.06510700 -0.23889900 0.12875000 0.00000000 -C 6.23123235 6.76610620 15.07814303 T 2 -0.01499400 -0.00815800 0.01797300 -0.01499400 -0.00815800 0.01797300 0.00000000 -C 6.49009381 5.34297077 15.15312454 T 2 -0.00636500 -0.00702400 -0.00139700 -0.00636500 -0.00702400 -0.00139700 0.00000000 -H 6.46028326 4.90764045 16.19752858 T 2 -0.01075100 -0.02391600 0.01783900 -0.01075100 -0.02391600 0.01783900 0.00000000 -O 6.05543213 7.60815024 16.17304583 T 2 0.01030500 -0.01106000 0.00016700 0.01030500 -0.01106000 0.00016700 0.00000000 -O 3.25537174 4.58551548 15.57823062 T 2 -0.03916300 0.02511900 -0.00537800 -0.03916300 0.02511900 -0.00537800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz deleted file mode 100644 index 410b0885e..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_72_5092_17_211-0.xyz +++ /dev/null @@ -1,1000 +0,0 @@ -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-614.44317523 energy=-614.44317523 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-614.49270377 pbc="T T T" -Co -1.40220257 13.80561189 14.01539639 T 1 0.00239000 -0.00132300 0.01619200 0.00239000 -0.00132300 0.01619200 0.00000000 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.77203800 0.59304500 0.68241300 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 -0.05908100 0.00912200 -0.28050900 0.00000000 -Co 4.86743399 3.11705787 16.06679180 T 1 -0.00110700 0.01049400 0.00864200 -0.00110700 0.01049400 0.00864200 0.00000000 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.44500300 -0.20798600 -0.07619800 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.15628900 0.32529100 -0.00810000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 -0.14396600 0.32299200 -0.00625800 0.00000000 -Co 1.37353444 3.12253825 16.06596913 T 1 0.00755600 -0.00044600 0.00415700 0.00755600 -0.00044600 0.00415700 0.00000000 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 -0.44768400 -0.20795200 -0.07204200 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 -0.75304800 0.58772500 0.67455400 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.04689600 -0.01272500 -0.21087700 0.00000000 -Co 1.48896396 13.74210837 14.00878334 T 1 -0.01302900 0.00113000 0.00193500 -0.01302900 0.00113000 0.00193500 0.00000000 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00402300 -0.36362200 0.17240300 0.00000000 -Nb 6.24183474 2.07008344 14.40594034 T 1 -0.00884900 0.00161600 -0.00143000 -0.00884900 0.00161600 -0.00143000 0.00000000 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 -0.00290700 -0.44103200 1.40265500 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 -0.00041300 0.01069200 0.60067300 0.00000000 -Nb 3.12246924 4.86979311 15.59023639 T 1 -0.00814600 0.00906100 -0.01303200 -0.00814600 0.00906100 -0.01303200 0.00000000 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 -0.00539100 0.07612900 0.01238100 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 -0.03148100 -0.12659400 -0.31756300 0.00000000 -Sn 3.11937091 1.97183927 14.54564425 T 1 -0.00602300 0.01139300 0.02242400 -0.00602300 0.01139300 0.02242400 0.00000000 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 -0.00576900 -0.00554700 -0.69581600 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 -0.03835000 -0.20976600 -0.80641300 0.00000000 -Sn 6.24068872 5.26347110 15.74938972 T 1 -0.01359000 0.01719600 -0.00771400 -0.01359000 0.01719600 -0.00771400 0.00000000 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.01201900 -0.16620600 -0.91557500 0.00000000 -Co 1.77288088 7.04756535 14.63544789 T 1 -0.01082700 0.00706800 0.01584600 -0.01082700 0.00706800 0.01584600 0.00000000 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.78978200 0.57972100 0.69107800 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.06824400 -0.16666200 -0.28386900 0.00000000 -Co 1.83525859 9.77135725 15.55983532 T 1 0.00499100 -0.00313900 0.00118400 0.00499100 -0.00313900 0.00118400 0.00000000 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.41789700 -0.20300300 -0.12345700 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.14956000 0.30445500 0.02007900 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 -0.40288000 0.33374100 0.12878100 0.00000000 -Co -1.68929367 10.06913946 15.49458547 T 1 0.00212600 -0.01354600 0.00884300 0.00212600 -0.01354600 0.00884300 0.00000000 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.42979500 -0.21508900 -0.07762200 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.78948500 0.57976600 0.69109900 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 -0.05753500 -0.17001000 -0.28787800 0.00000000 -Co 4.46528566 7.04486589 14.63726935 T 1 0.02738600 0.00797200 0.01222200 0.02738600 0.00797200 0.01222200 0.00000000 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.06210000 -0.29830200 -0.02091900 0.00000000 -Nb 3.11929046 9.07416432 13.68480177 T 1 -0.00217400 0.00716900 -0.00332400 -0.00217400 0.00716900 -0.00332400 0.00000000 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00369000 -0.42699900 1.40805800 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.04662300 -0.04619000 0.50868600 0.00000000 -Nb 0.00593688 11.79268517 14.89218970 T 1 -0.00531900 0.00027200 0.00471700 -0.00531900 0.00027200 0.00471700 0.00000000 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00308900 0.02842400 -0.02165800 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.01254500 0.05899500 -0.84410600 0.00000000 -Sn 0.00177439 8.90232331 13.93401902 T 1 0.01516400 0.00686800 0.02411600 0.01516400 0.00686800 0.02411600 0.00000000 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00095200 -0.01592200 -0.68662000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.01850500 -0.31468800 -0.34023000 0.00000000 -Sn 3.11818877 12.01347963 15.20991975 T 1 -0.00079700 0.00405700 -0.00557900 -0.00079700 0.00405700 -0.00557900 0.00000000 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 -0.00262500 -0.17744000 -0.92390600 0.00000000 -Co 4.75319085 13.74076239 14.01390483 T 1 0.00797200 0.00405700 -0.00873800 0.00797200 0.00405700 -0.00873800 0.00000000 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.75447600 0.58967700 0.67607100 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 -0.03961100 -0.01480800 -0.21077200 0.00000000 -Co 10.98016036 3.14443018 16.06692074 T 1 0.00117500 -0.00391600 0.01041200 0.00117500 -0.00391600 0.01041200 0.00000000 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.43662600 -0.20033400 -0.03453600 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.14053300 0.18086400 -0.07418900 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 -0.12781800 0.18360700 -0.07651800 0.00000000 -Co 7.67346720 3.14139939 16.06857996 T 1 -0.01415700 -0.00054400 0.01223600 -0.01415700 -0.00054400 0.01223600 0.00000000 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 -0.43988300 -0.19959400 -0.03522700 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 -0.77100100 0.59307100 0.68154700 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.06600800 0.00901900 -0.28139200 0.00000000 -Co -4.76436725 13.80444605 14.01661262 T 1 -0.01235700 -0.00166200 0.00416300 -0.01235700 -0.00166200 0.00416300 0.00000000 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00437700 -0.34854100 0.09268800 0.00000000 -Nb -0.00067355 2.06992316 14.40498877 T 1 0.00302700 -0.00122500 0.00180400 0.00302700 -0.00122500 0.00180400 0.00000000 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.01232000 -0.43937800 1.40330900 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00316400 -0.04468800 0.55680900 0.00000000 -Nb 9.32463851 4.90659067 15.45804551 T 1 0.00053700 -0.00139900 -0.00360700 0.00053700 -0.00139900 -0.00360700 0.00000000 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.01238400 0.07693300 0.01018000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.01123000 -0.12288000 -0.32030000 0.00000000 -Sn 9.32289288 1.94353975 14.52622712 T 1 0.00750700 0.00659500 0.01027500 0.00750700 0.00659500 0.01027500 0.00000000 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 -0.00414900 -0.00984800 -0.72035600 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 -0.00178800 -0.20739500 -0.79404200 0.00000000 -Sn 0.00433486 5.27078460 15.74775905 T 1 -0.00245200 0.00173300 -0.00988300 -0.00245200 0.00173300 -0.00988300 0.00000000 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00946800 -0.16402000 -0.94785500 0.00000000 -Co 7.86887882 6.91382385 14.54645650 T 1 0.01313800 -0.02130800 0.01052500 0.01313800 -0.02130800 0.01052500 0.00000000 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.76677300 0.57661200 0.70007000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 -0.09962700 -0.01301700 -0.23764000 0.00000000 -Co -4.47478952 10.06824046 15.49374184 T 1 -0.00300800 -0.00537600 0.01439900 -0.00300800 -0.00537600 0.01439900 0.00000000 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.42734800 -0.21561000 -0.07807300 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.41385900 0.33688900 0.13272400 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 -0.14903700 0.30262400 0.02301800 0.00000000 -Co 4.39365013 9.76633679 15.56386687 T 1 0.00568800 0.01599800 0.00419100 0.00568800 0.01599800 0.00419100 0.00000000 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.42001100 -0.20213800 -0.12793400 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.76506800 0.57572500 0.69881500 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.09847600 -0.01039400 -0.23053300 0.00000000 -Co -1.63684694 6.91235167 14.54943110 T 1 -0.00093500 -0.01142400 0.00464100 -0.00093500 -0.01142400 0.00464100 0.00000000 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.07095400 -0.30167500 -0.01250700 0.00000000 -Nb -3.08329775 8.99586197 13.82343001 T 1 -0.00310800 -0.00338800 0.00092900 -0.00310800 -0.00338800 0.00092900 0.00000000 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00464400 -0.43428600 1.40413700 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.04278700 -0.03825500 0.51808000 0.00000000 -Nb 6.23310629 11.79382864 14.89367444 T 1 0.00304300 -0.00168000 -0.00276600 0.00304300 -0.00168000 -0.00276600 0.00000000 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00319800 0.04947600 -0.01831800 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.01088700 -0.12619000 -0.36924300 0.00000000 -Sn 6.23384647 8.90441509 13.94046947 T 1 -0.00534700 -0.00436600 0.00976800 -0.00534700 -0.00436600 0.00976800 0.00000000 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.01031800 -0.01630100 -0.68892900 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.02183700 -0.27348500 -0.88303400 0.00000000 -Sn -3.08378850 12.21700960 15.27593021 T 1 0.00463100 0.00023500 -0.01458300 0.00463100 0.00023500 -0.01458300 0.00000000 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.02508300 -0.17542100 -0.92526600 0.00000000 -C 3.11772718 6.91889582 16.14329805 T 2 -0.00060700 -0.02290500 0.03545200 -0.00060700 -0.02290500 0.03545200 0.00000000 -C 3.11373004 8.28332375 15.98078242 T 2 0.00352900 0.03413200 0.00755500 0.00352900 0.03413200 0.00755500 0.00000000 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-613.23187001 energy=-613.23187001 pbc="T T T" -Co -1.42407350 13.77929595 14.00465702 T 1 -0.00297800 0.00272900 -0.00213400 -0.00297800 0.00272900 -0.00213400 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.86854914 3.15873895 16.03844381 T 1 0.00209200 0.00309400 0.00134200 0.00209200 0.00309400 0.00134200 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41719568 3.20555330 16.02147613 T 1 -0.00110600 0.00343200 0.00522800 -0.00110600 0.00343200 0.00522800 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48542587 13.77817257 13.99126381 T 1 0.00111200 0.00587000 -0.00159900 0.00111200 0.00587000 -0.00159900 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23560025 2.07009135 14.40550466 T 1 -0.00205100 -0.00035900 0.00025300 -0.00205100 -0.00035900 0.00025300 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17024667 4.91918301 15.45256659 T 1 -0.00171500 0.00073100 0.00412200 -0.00171500 0.00073100 0.00412200 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13167614 1.96742139 14.54901286 T 1 -0.00290400 0.00046600 -0.00537200 -0.00290400 0.00046600 -0.00537200 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.22393088 5.33112408 15.80538561 T 1 -0.00680900 0.01455900 -0.00748500 -0.00680900 0.01455900 -0.00748500 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.98923931 7.02071309 15.00385219 T 1 -0.02778400 -0.01874400 -0.00424900 -0.02778400 -0.01874400 -0.00424900 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.82699331 9.87568027 15.47204291 T 1 -0.00214900 0.01326600 0.00559500 -0.00214900 0.01326600 0.00559500 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.63249613 10.04646861 15.48016789 T 1 0.00458500 0.00012300 0.00023500 0.00458500 0.00012300 0.00023500 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.53283048 7.30706628 15.34845710 T 1 -0.01527600 0.00439600 -0.02036300 -0.01527600 0.00439600 -0.02036300 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16872384 9.00540229 13.71904642 T 1 -0.00536500 -0.00707400 0.01870700 -0.00536500 -0.00707400 0.01870700 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01508506 11.79206012 14.88652834 T 1 0.00029400 -0.00416800 -0.00200600 0.00029400 -0.00416800 -0.00200600 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05143590 8.84527504 13.94768319 T 1 -0.01253800 0.00144500 -0.01414400 -0.01253800 0.00144500 -0.01414400 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13039401 12.11227787 15.19341588 T 1 0.00031100 0.00192800 -0.01247300 0.00031100 0.00192800 -0.01247300 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.77217966 13.79869459 13.98368999 T 1 0.00144000 0.00329700 0.00188500 0.00144000 0.00329700 0.00188500 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 11.04223810 3.22024417 16.02968959 T 1 0.00101000 -0.00260000 0.00236900 0.00101000 -0.00260000 0.00236900 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.63297553 3.19969014 16.04146577 T 1 -0.00412000 0.00581900 -0.00133900 -0.00412000 0.00581900 -0.00133900 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.71640367 13.81286184 13.99457411 T 1 0.00322500 -0.00220400 -0.00397400 0.00322500 -0.00220400 -0.00397400 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.02463413 2.08154804 14.39639925 T 1 0.00260200 0.00173000 0.00199000 0.00260200 0.00173000 0.00199000 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.33120721 4.94550743 15.46666956 T 1 -0.00369900 -0.00011700 0.00012900 -0.00369900 -0.00011700 0.00012900 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32892606 1.97601242 14.54638025 T 1 -0.00230700 0.00369000 -0.00581100 -0.00230700 0.00369000 -0.00581100 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04702725 5.37815927 15.80031539 T 1 -0.00595000 -0.00498900 0.00775200 -0.00595000 -0.00498900 0.00775200 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85696013 6.93176921 14.54677379 T 1 0.00115200 0.00121600 -0.00032700 0.00115200 0.00121600 -0.00032700 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.51785472 10.03971609 15.47688652 T 1 0.00182400 0.00110600 -0.00080100 0.00182400 0.00110600 -0.00080100 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.61381009 10.02419019 15.54977692 T 1 0.00094300 0.01542600 -0.01085600 0.00094300 0.01542600 -0.01085600 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66585008 6.92862015 14.54052829 T 1 0.00171700 -0.00056400 -0.00175700 0.00171700 -0.00056400 -0.00175700 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.07750930 9.01312657 13.82947629 T 1 0.00264500 0.00285000 0.00154700 0.00264500 0.00285000 0.00154700 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.25756894 11.84421464 14.89532958 T 1 0.00230400 0.00162400 -0.00172100 0.00230400 0.00162400 -0.00172100 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.22080479 8.88470703 13.89515379 T 1 0.00523700 -0.00476600 0.00664300 0.00523700 -0.00476600 0.00664300 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.07589705 12.16457001 15.26599231 T 1 0.00413900 -0.00332100 0.00227700 0.00413900 -0.00332100 0.00227700 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.06973580 8.62064091 16.65055102 T 2 -0.12244500 0.01832900 -0.03826000 -0.12244500 0.01832900 -0.03826000 -C 2.86571259 8.25719904 16.08740401 T 2 -0.04435100 -0.02832900 0.00649200 -0.04435100 -0.02832900 0.00649200 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-613.08406854 energy=-613.08406854 pbc="T T T" -Co -1.42422308 13.77591622 14.00673001 T 1 -0.00729300 0.00335400 -0.00415900 -0.00729300 0.00335400 -0.00415900 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.87018245 3.14843468 16.03504582 T 1 -0.01727300 0.00576600 0.00073600 -0.01727300 0.00576600 0.00073600 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41014486 3.20517164 16.01651658 T 1 -0.00310400 0.02339200 -0.01572300 -0.00310400 0.02339200 -0.01572300 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48165807 13.77625175 13.99382757 T 1 0.00348900 -0.00508700 -0.00150100 0.00348900 -0.00508700 -0.00150100 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23726181 2.07002354 14.40403559 T 1 -0.00658400 -0.00187400 0.01041000 -0.00658400 -0.00187400 0.01041000 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17173113 4.91431451 15.44964528 T 1 0.00218500 0.08990500 0.00164800 0.00218500 0.08990500 0.00164800 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12667315 1.95958790 14.55083547 T 1 0.00695700 0.01088000 -0.01092900 0.00695700 0.01088000 -0.01092900 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.23231624 5.31921967 15.81650321 T 1 0.05490500 -0.05039700 0.01533800 0.05490500 -0.05039700 0.01533800 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.06003005 7.10241814 15.05311086 T 1 0.08105800 0.06211400 0.04262900 0.08105800 0.06211400 0.04262900 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84161553 9.87725857 15.48007062 T 1 -0.03689900 0.01915100 -0.01838900 -0.03689900 0.01915100 -0.01838900 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.64543986 10.04241831 15.48353449 T 1 0.02232100 -0.00338600 -0.01235500 0.02232100 -0.00338600 -0.01235500 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.56455507 7.27036688 15.42659465 T 1 0.24386700 -0.14535700 -0.40483500 0.24386700 -0.14535700 -0.40483500 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16744801 8.99738482 13.69781564 T 1 0.01476100 0.01401400 0.16312500 0.01476100 0.01401400 0.16312500 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00955253 11.79545274 14.88829126 T 1 0.02856300 -0.02660300 0.00535300 0.02856300 -0.02660300 0.00535300 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05740449 8.84237952 13.96395889 T 1 0.01896500 -0.02091800 0.00774600 0.01896500 -0.02091800 0.00774600 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12789202 12.10657355 15.20551837 T 1 0.00255000 0.00405100 -0.02782500 0.00255000 0.00405100 -0.02782500 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.76482314 13.78138161 13.98954420 T 1 -0.00484700 0.01853500 -0.01007200 -0.00484700 0.01853500 -0.01007200 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.36598707 3.22634808 16.02569032 T 1 0.01782100 0.02056000 -0.00616500 0.01782100 0.02056000 -0.00616500 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.63514077 3.19851877 16.04502533 T 1 0.01607800 -0.03240600 0.00156000 0.01607800 -0.03240600 0.00156000 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.73444952 13.80208154 14.00480490 T 1 0.02610100 0.02920800 -0.01641000 0.02610100 0.02920800 -0.01641000 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.02136201 2.07529182 14.39689964 T 1 0.00876800 0.00416700 -0.00477100 0.00876800 0.00416700 -0.00477100 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.33157255 4.94326979 15.46525192 T 1 0.01274800 0.01274900 0.00086600 0.01274800 0.01274900 0.00086600 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32820707 1.97015250 14.54984275 T 1 0.00292300 0.00144500 -0.00350900 0.00292300 0.00144500 -0.00350900 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.06692145 5.38746953 15.78371128 T 1 0.02858900 0.05881100 0.01050500 0.02858900 0.05881100 0.01050500 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85109807 6.93334480 14.54345028 T 1 0.00238400 0.00019700 0.01991900 0.00238400 0.00019700 0.01991900 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.53611335 10.03875749 15.48316630 T 1 0.02271300 -0.01702000 -0.00778700 0.02271300 -0.01702000 -0.00778700 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.58729205 9.97881894 15.59767350 T 1 0.16698800 0.18319000 -0.21705800 0.16698800 0.18319000 -0.21705800 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66987635 6.92933445 14.54530469 T 1 0.00126700 0.00002900 -0.01244800 0.00126700 0.00002900 -0.01244800 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08401710 9.01514867 13.83068113 T 1 0.01300100 -0.00415100 -0.00209400 0.01300100 -0.00415100 -0.00209400 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.24076071 11.82847148 14.89434009 T 1 0.03013800 0.00996200 -0.00318800 0.03013800 0.00996200 -0.00318800 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.20434666 8.87893242 13.90597673 T 1 0.05056300 -0.00117300 -0.04556200 0.05056300 -0.00117300 -0.04556200 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08682380 12.16018634 15.26177375 T 1 0.01153400 -0.00032700 0.00007800 0.01153400 -0.00032700 0.00007800 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.30917615 8.56195859 16.73920984 T 2 -0.95893900 -0.05515400 -0.15248000 -0.95893900 -0.05515400 -0.15248000 -C 3.06684418 8.42767103 16.05094650 T 2 0.06998900 -0.07421200 0.47550100 0.06998900 -0.07421200 0.47550100 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.52531223 energy=-612.52531223 pbc="T T T" -Co -1.42307883 13.77554529 14.00793771 T 1 -0.00141900 0.00027900 -0.00117100 -0.00141900 0.00027900 -0.00117100 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.87325284 3.14800583 16.03463471 T 1 -0.00955600 -0.00379000 0.00622900 -0.00955600 -0.00379000 0.00622900 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41096240 3.20155956 16.01916514 T 1 -0.00475400 0.01061100 -0.00117700 -0.00475400 0.01061100 -0.00117700 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48083789 13.77775969 13.99428567 T 1 -0.00321000 -0.00759800 0.00199600 -0.00321000 -0.00759800 0.00199600 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23803394 2.07017582 14.40194392 T 1 0.00033100 0.00680200 0.00261600 0.00033100 0.00680200 0.00261600 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17184490 4.89726098 15.45000241 T 1 -0.01210700 0.01707600 -0.01960600 -0.01210700 0.01707600 -0.01960600 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12488650 1.95694598 14.54996158 T 1 0.00360700 0.00988500 -0.00409000 0.00360700 0.00988500 -0.00409000 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.22106505 5.33230038 15.81284585 T 1 0.04495200 -0.05729700 0.00297600 0.04495200 -0.05729700 0.00297600 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.04014065 7.08827874 15.04239651 T 1 0.15760900 0.12986100 0.05770800 0.15760900 0.12986100 0.05770800 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84957757 9.87345295 15.48322676 T 1 -0.00575600 -0.02758400 0.03889500 -0.00575600 -0.02758400 0.03889500 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.64987702 10.04230582 15.48661807 T 1 0.01977200 -0.00465500 -0.00541300 0.01977200 -0.00465500 -0.00541300 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.51160998 7.29837349 15.51048274 T 1 0.26126400 -0.32202100 -0.41937600 0.26126400 -0.32202100 -0.41937600 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16432530 8.99506483 13.66369172 T 1 0.00960900 0.00370400 0.13457300 0.00960900 0.00370400 0.13457300 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00378756 11.80176655 14.88761283 T 1 0.02163900 -0.03486000 0.00566200 0.02163900 -0.03486000 0.00566200 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05361267 8.84651684 13.96180776 T 1 0.03338700 -0.01828500 0.02527200 0.03338700 -0.01828500 0.02527200 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12646962 12.10555474 15.21104382 T 1 -0.00200700 0.02106200 -0.02914400 -0.00200700 0.02106200 -0.02914400 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.76606104 13.77724192 13.99176860 T 1 -0.00277400 0.00422900 -0.00226400 -0.00277400 0.00422900 -0.00226400 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.36998333 3.22229893 16.02668501 T 1 0.01008500 0.01114900 -0.01008700 0.01008500 0.01114900 -0.01008700 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.63188332 3.20457139 16.04468794 T 1 0.00375200 -0.01342400 -0.00153200 0.00375200 -0.01342400 -0.00153200 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.73989479 13.79542071 14.00826776 T 1 0.01731200 0.02360700 -0.01033300 0.01731200 0.02360700 -0.01033300 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01976904 2.07321852 14.39723210 T 1 0.00415200 0.00532300 -0.00586300 0.00415200 0.00532300 -0.00586300 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.32901770 4.94197955 15.46568178 T 1 0.00829300 -0.00023600 -0.00531000 0.00829300 -0.00023600 -0.00531000 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32775660 1.96821752 14.55086103 T 1 0.00054900 0.01230500 -0.00238300 0.00054900 0.01230500 -0.00238300 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.06058141 5.37653224 15.78250365 T 1 0.02970700 0.03617800 -0.00370800 0.02970700 0.03617800 -0.00370800 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85078122 6.93350578 14.53898267 T 1 0.00656000 0.01167200 0.01890700 0.00656000 0.01167200 0.01890700 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.54120337 10.04208410 15.48428749 T 1 0.01455600 -0.00834800 -0.02105900 0.01455600 -0.00834800 -0.02105900 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.54968022 9.93970532 15.64363542 T 1 0.15280600 0.27460900 -0.22110800 0.15280600 0.27460900 -0.22110800 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66996274 6.92958740 14.54795384 T 1 -0.00089000 -0.00203200 -0.00315800 -0.00089000 -0.00203200 -0.00315800 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08628841 9.01536569 13.83047724 T 1 0.01159000 0.00383800 0.00122800 0.01159000 0.00383800 0.00122800 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23420034 11.82588424 14.89545243 T 1 0.02437700 0.00705600 -0.00861400 0.02437700 0.00705600 -0.00861400 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.19239165 8.87878788 13.91509088 T 1 0.04149400 0.01077700 -0.02988900 0.04149400 0.01077700 -0.02988900 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08886210 12.16123424 15.26254703 T 1 0.00812800 -0.00843900 0.00335900 0.00812800 -0.00843900 0.00335900 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.50565946 8.57472246 16.76849479 T 2 -1.49912900 -0.08879200 -0.28568100 -1.49912900 -0.08879200 -0.28568100 -C 3.04855113 8.44611248 15.95357816 T 2 0.66977400 0.07884300 0.63360100 0.66977400 0.07884300 0.63360100 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.29687444 energy=-612.29687444 pbc="T T T" -Co -1.42280420 13.77539484 14.00786271 T 1 -0.00100100 -0.00008100 0.00124800 -0.00100100 -0.00008100 0.00124800 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.87440726 3.14834906 16.03415002 T 1 0.00205300 0.00101200 0.00032700 0.00205300 0.00101200 0.00032700 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41156419 3.20047588 16.01947684 T 1 0.00159600 -0.00308800 0.00375400 0.00159600 -0.00308800 0.00375400 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48092032 13.77888201 13.99403697 T 1 0.00013400 0.00188300 0.00089200 0.00013400 0.00188300 0.00089200 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23760668 2.07026628 14.40205274 T 1 -0.00051100 -0.00201900 0.00044900 -0.00051100 -0.00201900 0.00044900 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17347900 4.89422339 15.45214441 T 1 -0.00153400 0.00155700 0.00471400 -0.00153400 0.00155700 0.00471400 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12443658 1.95678953 14.54993972 T 1 0.00346900 -0.00166300 0.00233300 0.00346900 -0.00166300 0.00233300 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21519220 5.33852295 15.81278812 T 1 -0.00232800 0.00019900 -0.00023900 -0.00232800 0.00019900 -0.00023900 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.01832967 7.07034361 15.03428699 T 1 0.00065900 -0.00104700 -0.00347800 0.00065900 -0.00104700 -0.00347800 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84951343 9.87784127 15.47830429 T 1 -0.00347100 0.00139300 -0.00311400 -0.00347100 0.00139300 -0.00311400 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.65207591 10.04303401 15.48716647 T 1 0.00257600 -0.00366500 -0.00115500 0.00257600 -0.00366500 -0.00115500 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.47325846 7.34615020 15.57084863 T 1 -0.00631200 0.00709300 0.00302800 -0.00631200 0.00709300 0.00302800 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16293655 8.99378679 13.64380627 T 1 -0.00253700 -0.00121800 0.00558100 -0.00253700 -0.00121800 0.00558100 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.00040764 11.80645038 14.88685718 T 1 -0.00002900 0.00146900 0.00222700 -0.00002900 0.00146900 0.00222700 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04871579 8.84902477 13.95746749 T 1 0.00735700 0.00062900 -0.00255400 0.00735700 0.00062900 -0.00255400 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12637298 12.10288494 15.21486564 T 1 -0.00492400 -0.00276400 0.00070100 -0.00492400 -0.00276400 0.00070100 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.76680543 13.77657059 13.99242455 T 1 0.00127000 0.00002600 0.00073300 0.00127000 0.00002600 0.00073300 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.37115828 3.22123570 16.02789569 T 1 0.00036000 -0.00041000 0.00084400 0.00036000 -0.00041000 0.00084400 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.63125841 3.20622749 16.04491557 T 1 0.00082900 0.00016000 -0.00068800 0.00082900 0.00016000 -0.00068800 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.74206240 13.79211868 14.00949936 T 1 0.00048200 -0.00103700 -0.00037200 0.00048200 -0.00103700 -0.00037200 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01923372 2.07353684 14.39778924 T 1 0.00035900 0.00049800 0.00315900 0.00035900 0.00049800 0.00315900 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.32847447 4.94136739 15.46584557 T 1 0.00155700 0.00251800 0.00264500 0.00155700 0.00251800 0.00264500 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32766748 1.96881624 14.55115309 T 1 -0.00379500 -0.00643700 0.00106600 -0.00379500 -0.00643700 0.00106600 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05632398 5.37085975 15.78303098 T 1 0.00143300 0.00236200 0.00276900 0.00143300 0.00236200 0.00276900 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85026758 6.93179274 14.53661727 T 1 0.00059200 0.00045900 0.00098100 0.00059200 0.00045900 0.00098100 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.86229447 10.04307827 15.48729574 T 1 -0.00083800 -0.00242000 0.00105800 -0.00083800 -0.00242000 0.00105800 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.52832469 9.90154855 15.67388265 T 1 -0.00496900 0.00527800 -0.00554300 -0.00496900 0.00527800 -0.00554300 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.67009863 6.92998130 14.54829913 T 1 -0.00049100 -0.00055400 0.00110800 -0.00049100 -0.00055400 0.00110800 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08767570 9.01494163 13.83026181 T 1 -0.00089600 -0.00038100 -0.00098400 -0.00089600 -0.00038100 -0.00098400 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23109908 11.82487034 14.89656723 T 1 -0.00190400 0.00000400 0.00171700 -0.00190400 0.00000400 0.00171700 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.18718727 8.87801551 13.91899764 T 1 -0.00140000 -0.00235500 -0.00369400 -0.00140000 -0.00235500 -0.00369400 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08998873 12.16192179 15.26238898 T 1 0.00069200 -0.00245200 0.00672100 0.00069200 -0.00245200 0.00672100 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.71464793 8.58569176 16.80561847 T 2 0.00092800 -0.00503400 0.00645100 0.00092800 -0.00503400 0.00645100 -C 2.95562698 8.43197319 15.86399265 T 2 0.00586300 0.00020400 -0.00043900 0.00586300 0.00020400 -0.00043900 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.38104209 energy=-612.38104209 pbc="T T T" -Co -1.42396687 13.77160642 14.00863052 T 1 -0.00377500 -0.00581900 0.00118400 -0.00377500 -0.00581900 0.00118400 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.88038552 3.15434420 16.03070935 T 1 0.01230000 0.00780000 -0.00154800 0.01230000 0.00780000 -0.00154800 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41427172 3.19767033 16.02103249 T 1 0.00637400 -0.00546600 0.00230900 0.00637400 -0.00546600 0.00230900 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48352398 13.77638023 13.99412804 T 1 0.00453900 -0.00336200 0.00123100 0.00453900 -0.00336200 0.00123100 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23723850 2.06816287 14.40182520 T 1 -0.00409700 0.00129600 0.00179600 -0.00409700 0.00129600 0.00179600 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17158837 4.89311617 15.45645114 T 1 0.00007300 -0.00492100 0.00824900 0.00007300 -0.00492100 0.00824900 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12617625 1.95778798 14.55047898 T 1 0.00834600 0.00019100 -0.00012900 0.00834600 0.00019100 -0.00012900 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.20316299 5.35742194 15.81227241 T 1 -0.02251100 0.02760100 -0.00339800 -0.02251100 0.02760100 -0.00339800 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.98857634 7.02823859 14.99529363 T 1 -0.05247000 -0.07505300 -0.06824800 -0.05247000 -0.07505300 -0.06824800 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84578873 9.87522314 15.47364755 T 1 -0.01257500 0.00319100 -0.01136000 -0.01257500 0.00319100 -0.01136000 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.65264536 10.04352164 15.48801793 T 1 -0.00055300 -0.00104900 0.00098500 -0.00055300 -0.00104900 0.00098500 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.43340378 7.40933514 15.64899272 T 1 -0.07462800 0.11190000 0.14675400 -0.07462800 0.11190000 0.14675400 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16565042 8.99786315 13.64890247 T 1 0.00322000 0.00664500 0.00316300 0.00322000 0.00664500 0.00316300 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -0.00194217 11.81098828 14.88787014 T 1 -0.00263400 0.01128400 0.00268400 -0.00263400 0.01128400 0.00268400 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04133243 8.85632060 13.94746664 T 1 -0.01415600 0.01207600 -0.02037900 -0.01415600 0.01207600 -0.02037900 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12865590 12.09682995 15.22680412 T 1 0.00377100 -0.01019900 0.01810100 0.00377100 -0.01019900 0.01810100 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.76559358 13.77524384 13.99235527 T 1 -0.00118000 -0.00274200 -0.00112800 -0.00118000 -0.00274200 -0.00112800 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.37555384 3.21557185 16.02858952 T 1 -0.00957600 -0.01135900 -0.00130000 -0.00957600 -0.01135900 -0.00130000 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.62656862 3.21468114 16.04286606 T 1 -0.01005300 0.01387200 -0.00137500 -0.01005300 0.01387200 -0.00137500 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.74135538 13.79262511 14.00876294 T 1 0.00046300 -0.00063400 -0.00180300 0.00046300 -0.00063400 -0.00180300 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01747311 2.07341133 14.39871901 T 1 -0.00264200 -0.00351700 -0.00059000 -0.00264200 -0.00351700 -0.00059000 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.32329528 4.94355513 15.46587400 T 1 -0.01082400 0.00506400 0.00086500 -0.01082400 0.00506400 0.00086500 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32411444 1.96944974 14.55128578 T 1 -0.00383500 0.00433700 0.00280200 -0.00383500 0.00433700 0.00280200 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04582902 5.35946545 15.78625067 T 1 -0.02328000 -0.01891300 0.00784500 -0.02328000 -0.01891300 0.00784500 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85297676 6.92939257 14.53118445 T 1 0.00454300 -0.00352800 -0.00971000 0.00454300 -0.00352800 -0.00971000 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85205237 10.03537095 15.49326651 T 1 -0.01959500 -0.01459100 0.01038000 -0.01959500 -0.01459100 0.01038000 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.55039524 9.89598451 15.69729381 T 1 0.03840900 -0.01037700 0.04111200 0.03840900 -0.01037700 0.04111200 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66868920 6.93187748 14.54809995 T 1 0.00079900 0.00250700 -0.00071300 0.00079900 0.00250700 -0.00071300 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.09153838 9.01582430 13.83262584 T 1 -0.00787600 -0.00292600 0.00355700 -0.00787600 -0.00292600 0.00355700 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.22283026 11.81946395 14.89822278 T 1 -0.01614000 -0.00985700 0.00423800 -0.01614000 -0.00985700 0.00423800 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.18179957 8.87121700 13.91958058 T 1 -0.00730300 -0.01526500 -0.00359500 -0.00730300 -0.01526500 -0.00359500 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.09658708 12.15622539 15.26283750 T 1 -0.01056900 -0.00751400 0.00148500 -0.01056900 -0.00751400 0.00148500 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.92151430 8.62030080 16.81579440 T 2 0.38400400 0.06491700 0.03040700 0.38400400 0.06491700 0.03040700 -C 2.87123786 8.39275449 15.82604030 T 2 -0.15272000 -0.06944200 -0.06934900 -0.15272000 -0.06944200 -0.06934900 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.5143772 energy=-612.5143772 pbc="T T T" -Co -1.42511412 13.76500161 14.00968923 T 1 -0.00267400 -0.00962900 0.00251500 -0.00267400 -0.00962900 0.00251500 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.89066985 3.16722743 16.02466931 T 1 0.01697900 0.01764900 -0.00684400 0.01697900 0.01764900 -0.00684400 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41779871 3.19397534 16.02426218 T 1 0.00520800 -0.00355900 0.00073500 0.00520800 -0.00355900 0.00073500 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48732712 13.77067533 13.99318838 T 1 0.00453000 -0.00565700 0.00062900 0.00453000 -0.00565700 0.00062900 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23667895 2.06478150 14.40048073 T 1 -0.00233500 -0.00405100 0.00221000 -0.00233500 -0.00405100 0.00221000 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16539582 4.89021888 15.46121059 T 1 -0.00468700 -0.00450700 0.00731900 -0.00468700 -0.00450700 0.00731900 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.12968683 1.95814334 14.55177305 T 1 0.00824400 0.00262200 0.00363400 0.00824400 0.00262200 0.00363400 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.18767509 5.38873292 15.81558846 T 1 -0.02577400 0.04431100 0.00069000 -0.02577400 0.04431100 0.00069000 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.96153037 6.97869208 14.94846526 T 1 -0.03748900 -0.07561300 -0.06684600 -0.03748900 -0.07561300 -0.06684600 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84430985 9.86725947 15.47858583 T 1 -0.00275600 -0.01127600 0.00128500 -0.00275600 -0.01127600 0.00128500 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.65158007 10.04189658 15.48931441 T 1 0.00378700 -0.00313500 0.00030700 0.00378700 -0.00313500 0.00030700 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.38814877 7.47305650 15.74422996 T 1 -0.05831300 0.08619400 0.14231800 -0.05831300 0.08619400 0.14231800 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17206202 9.00174073 13.67645711 T 1 0.00975500 0.00729900 0.03436700 0.00975500 0.00729900 0.03436700 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -0.00328095 11.81495264 14.88971611 T 1 -0.00305700 0.00731000 0.00232900 -0.00305700 0.00731000 0.00232900 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.03507228 8.86724517 13.93432376 T 1 -0.01314900 0.00979900 -0.02523000 -0.01314900 0.00979900 -0.02523000 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13068104 12.09259619 15.23339159 T 1 0.00207200 0.00608600 0.00515900 0.00207200 0.00608600 0.00515900 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.76263104 13.77754715 13.99039994 T 1 -0.00401200 0.00343400 -0.00185100 -0.00401200 0.00343400 -0.00185100 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.38314691 3.20478384 16.02979568 T 1 -0.01212500 -0.01438400 -0.00079500 -0.01212500 -0.01438400 -0.00079500 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.61727249 3.23236227 16.03777965 T 1 -0.01355000 0.02388400 -0.00811800 -0.01355000 0.02388400 -0.00811800 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.73628342 13.79724886 14.00460576 T 1 0.00867600 0.00494800 -0.00478600 0.00867600 0.00494800 -0.00478600 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01505586 2.07420994 14.40002522 T 1 -0.00291700 -0.00642100 -0.00032800 -0.00291700 -0.00642100 -0.00032800 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.31545307 4.94799575 15.46637776 T 1 -0.01335400 0.00752700 0.00438500 -0.01335400 0.00752700 0.00438500 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.31962747 1.97089032 14.55252309 T 1 -0.01040600 -0.00253000 0.00346700 -0.01040600 -0.00253000 0.00346700 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.02852918 5.34540161 15.79412673 T 1 -0.02488400 -0.01581300 0.01878000 -0.02488400 -0.01581300 0.01878000 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85612185 6.92886592 14.52520939 T 1 0.00504700 -0.00203300 -0.00811700 0.00504700 -0.00203300 -0.00811700 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.82506266 10.02130030 15.50568353 T 1 -0.03725700 -0.02139600 0.01244100 -0.03725700 -0.02139600 0.01244100 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.60664418 9.92369932 15.70431415 T 1 0.07928400 0.03770200 0.01445500 0.07928400 0.03770200 0.01445500 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66660474 6.93551290 14.54703634 T 1 0.00399700 0.00559500 -0.00090100 0.00399700 0.00559500 -0.00090100 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.09742707 9.01880783 13.83903579 T 1 -0.00560300 0.00245700 0.00497500 -0.00560300 0.00245700 0.00497500 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21893363 11.82041185 14.89863584 T 1 -0.00883200 0.00351400 0.00094200 -0.00883200 0.00351400 0.00094200 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.17814954 8.86158220 13.90790100 T 1 -0.01043200 -0.01590900 -0.01773000 -0.01043200 -0.01590900 -0.01773000 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.10472865 12.14464621 15.26034126 T 1 -0.01370700 -0.01664900 -0.00087500 -0.01370700 -0.01664900 -0.00087500 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.11206051 8.66715708 16.78981251 T 2 0.28111700 0.07225700 -0.03313400 0.28111700 0.07225700 -0.03313400 -C 2.78515347 8.33841103 15.82932282 T 2 -0.12553300 -0.07097600 0.00747800 -0.12553300 -0.07097600 0.00747800 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.60376861 energy=-612.60376861 pbc="T T T" -Co -1.43070226 13.74727303 14.01133572 T 1 -0.00464500 -0.01621400 0.00366300 -0.00464500 -0.01621400 0.00366300 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.90679956 3.19058878 16.01827157 T 1 0.01301200 0.01821600 -0.00446500 0.01301200 0.01821600 -0.00446500 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41946129 3.19437480 16.02507276 T 1 0.00192000 0.00164000 -0.00176100 0.00192000 0.00164000 -0.00176100 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48934561 13.76310902 13.99213442 T 1 0.00044700 -0.00539300 -0.00070500 0.00044700 -0.00539300 -0.00070500 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23464461 2.06060244 14.39966864 T 1 -0.00132100 -0.00457100 0.00232600 -0.00132100 -0.00457100 0.00232600 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16065649 4.89057344 15.46212066 T 1 -0.00119100 0.00383300 0.00307700 -0.00119100 0.00383300 0.00307700 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13790944 1.95814633 14.56192395 T 1 0.00967100 0.00008400 0.00960300 0.00967100 0.00008400 0.00960300 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.17700146 5.42921098 15.82784927 T 1 -0.01849800 0.03690600 0.01176700 -0.01849800 0.03690600 0.01176700 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.95516096 6.95273367 14.92881869 T 1 -0.00830200 -0.02487800 -0.01663900 -0.00830200 -0.02487800 -0.01663900 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.84756800 9.86166605 15.49654283 T 1 0.00425000 -0.00766100 0.01390100 0.00425000 -0.00766100 0.01390100 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.64477768 10.02035981 15.49340210 T 1 0.00619400 -0.01780800 0.00552700 0.00619400 -0.01780800 0.00552700 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.36449245 7.52513767 15.82243035 T 1 -0.01109900 0.04751500 0.07188800 -0.01109900 0.04751500 0.07188800 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.17813615 9.00373365 13.71266597 T 1 0.00512300 0.00022100 0.02763700 0.00512300 0.00022100 0.02763700 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -0.00552007 11.81420472 14.89057862 T 1 -0.00226400 -0.00317000 0.00164400 -0.00226400 -0.00317000 0.00164400 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.03974567 8.87403547 13.92641210 T 1 0.00171500 0.00149000 -0.00647500 0.00171500 0.00149000 -0.00647500 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13192098 12.09535181 15.23422734 T 1 0.01338600 -0.00433300 0.00028000 0.01338600 -0.00433300 0.00028000 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.75536245 13.79034561 13.98408635 T 1 -0.00683700 0.00816000 -0.00434100 -0.00683700 0.00816000 -0.00434100 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.39003750 3.19852397 16.02779155 T 1 -0.00637000 -0.00412900 -0.00376700 -0.00637000 -0.00412900 -0.00376700 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.60508641 3.25988459 16.02993673 T 1 -0.00739000 0.01896900 -0.00125900 -0.00739000 0.01896900 -0.00125900 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.72201942 13.80005404 13.99723749 T 1 0.01124000 0.00043700 -0.00430600 0.01124000 0.00043700 -0.00430600 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01430576 2.07682971 14.39982713 T 1 -0.00009500 -0.00407300 -0.00286700 -0.00009500 -0.00407300 -0.00286700 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.30821009 4.95762042 15.46650433 T 1 -0.00833600 0.01147100 0.00431800 -0.00833600 0.01147100 0.00431800 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.30989826 1.97596541 14.55570326 T 1 -0.01179600 0.00098200 0.00144200 -0.01179600 0.00098200 0.00144200 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01526696 5.34050292 15.79649097 T 1 -0.00871600 0.00123600 0.00109000 -0.00871600 0.00123600 0.00109000 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85629832 6.93440782 14.51951733 T 1 0.00158200 0.00338300 -0.00292300 0.00158200 0.00338300 -0.00292300 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.73381199 9.98871007 15.54885124 T 1 -0.07193900 -0.03153900 0.03717200 -0.07193900 -0.03153900 0.03717200 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.67312421 9.96613998 15.68829693 T 1 0.05236200 0.03451000 -0.01067200 0.05236200 0.03451000 -0.01067200 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66724148 6.94731570 14.54371744 T 1 0.00050200 0.00971400 -0.00159900 0.00050200 0.00971400 -0.00159900 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.11083132 9.02903983 13.85966362 T 1 -0.01031000 0.00963200 0.01847400 -0.01031000 0.00963200 0.01847400 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.22231064 11.83980970 14.89382166 T 1 0.00283400 0.01175100 -0.00201600 0.00283400 0.01175100 -0.00201600 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.17407337 8.85723686 13.87618319 T 1 -0.00016900 -0.00953700 -0.02198300 -0.00016900 -0.00953700 -0.02198300 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.12291017 12.09904580 15.25019667 T 1 -0.01571800 -0.03458400 -0.00767600 -0.01571800 -0.03458400 -0.00767600 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.29881221 8.70951227 16.71142983 T 2 0.16108500 0.03442100 -0.06102600 0.16108500 0.03442100 -0.06102600 -C 2.73376894 8.30465881 15.86148971 T 2 -0.04756200 -0.02533200 0.03118300 -0.04756200 -0.02533200 0.03118300 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-612.74424295 energy=-612.74424295 pbc="T T T" -Co -1.43690131 13.73332554 14.01131201 T 1 -0.01373900 -0.03635800 0.00064100 -0.01373900 -0.03635800 0.00064100 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.91344387 3.20266740 16.01426971 T 1 0.01227100 0.02082400 -0.00343100 0.01227100 0.02082400 -0.00343100 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.41984612 3.19954123 16.02286990 T 1 -0.00012600 0.01378600 -0.00626100 -0.00012600 0.01378600 -0.00626100 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.48903719 13.76027670 13.99150743 T 1 -0.00145400 -0.00908900 0.00104000 -0.00145400 -0.00908900 0.00104000 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.23251161 2.05700881 14.40007799 T 1 -0.00597100 -0.00452100 0.00731200 -0.00597100 -0.00452100 0.00731200 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.16136665 4.89728142 15.45916750 T 1 0.00254800 0.01100000 -0.00485600 0.00254800 0.01100000 -0.00485600 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.14107514 1.95797041 14.56797171 T 1 0.00883100 0.00275100 0.01292300 0.00883100 0.00275100 0.01292300 -Sn 3.11830827 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688524 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.17138895 5.44856995 15.83318108 T 1 -0.00985400 0.03885200 0.01153300 -0.00985400 0.03885200 0.01153300 -Sn 3.11830827 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.97156363 6.96730737 14.94418289 T 1 0.03491800 0.03458700 0.03789100 0.03491800 0.03458700 0.03789100 -Co 1.56759675 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.85596362 9.86458615 15.50846318 T 1 0.02331100 -0.00002600 0.02836500 0.02331100 -0.00002600 0.02836500 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.64091799 9.99961414 15.49152858 T 1 0.01019800 -0.04645200 -0.00796900 0.01019800 -0.04645200 -0.00796900 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.39182813 7.55465898 15.85683445 T 1 0.05773900 0.05138800 0.07144500 0.05773900 0.05138800 0.07144500 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.18060949 9.00118139 13.72462678 T 1 0.00517000 -0.00881300 0.02522400 0.00517000 -0.00881300 0.02522400 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -0.00736358 11.81192653 14.88998225 T 1 -0.00274800 -0.00537700 0.00053700 -0.00274800 -0.00537700 0.00053700 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04566446 8.87530022 13.92482853 T 1 0.01506900 -0.00020200 -0.00086500 0.01506900 -0.00020200 -0.00086500 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.13184174 12.10279888 15.23160703 T 1 0.00091300 0.01650800 0.00229200 0.00091300 0.01650800 0.00229200 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.74969896 13.79949974 13.98048478 T 1 -0.01590800 0.01929200 -0.00883700 -0.01590800 0.01929200 -0.00883700 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.38907689 3.20080726 16.02507748 T 1 0.00104100 0.00713000 -0.00891200 0.00104100 0.00713000 -0.00891200 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.59949989 3.27313332 16.02425273 T 1 -0.01141000 0.02361000 -0.00845400 -0.01141000 0.02361000 -0.00845400 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.71268245 13.79164045 13.99600180 T 1 0.02063500 -0.01893300 -0.00222200 0.02063500 -0.01893300 -0.00222200 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 0.01643932 2.07674950 14.40045827 T 1 0.00253700 0.00209200 0.00209400 0.00253700 0.00209200 0.00209400 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 9.30644947 4.96438433 15.46641168 T 1 -0.00351900 0.01342400 -0.00001800 -0.00351900 0.01342400 -0.00001800 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.30648151 1.97837244 14.55845990 T 1 -0.01109600 0.00610800 0.00518600 -0.01109600 0.00610800 0.00518600 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.01490983 5.34746136 15.79498029 T 1 0.00112600 0.01201900 -0.00429400 0.00112600 0.01201900 -0.00429400 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.85519289 6.93959893 14.51716946 T 1 -0.00140700 0.01155800 -0.00394000 -0.00140700 0.01155800 -0.00394000 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.56161939 9.92032217 15.63813708 T 1 -0.38451200 -0.15222800 0.19547700 -0.38451200 -0.15222800 0.19547700 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.68752232 9.98937800 15.67516158 T 1 0.03171600 0.04690100 -0.03414600 0.03171600 0.04690100 -0.03414600 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co -1.66921998 6.95732837 14.54082452 T 1 -0.00386000 0.02345600 -0.00800500 -0.00386000 0.02345600 -0.00800500 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb -3.13066550 9.04075544 13.88667860 T 1 -0.04321500 0.02147700 0.05726800 -0.04321500 0.02147700 0.05726800 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Nb 6.21935844 11.84880469 14.88894549 T 1 -0.00471800 0.02167300 -0.00863300 -0.00471800 0.02167300 -0.00863300 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 6.16715395 8.85508289 13.83682140 T 1 -0.01817400 -0.00765300 -0.08658500 -0.01817400 -0.00765300 -0.08658500 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -3.14680242 12.05012495 15.24638871 T 1 -0.05611500 -0.11526500 -0.00478200 -0.05611500 -0.11526500 -0.00478200 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 5.50147475 8.74129039 16.58726131 T 2 0.45335300 0.07806600 -0.26676200 0.45335300 0.07806600 -0.26676200 -C 2.75682949 8.31572234 15.88551877 T 2 0.04459100 0.02739600 0.05412400 0.04459100 0.02739600 0.05412400 -98 -Lattice="12.405692100524902 0.0 -1.9949874780313733e-15 -6.202846050262451 13.822074890136719 -1.1518396139144897 0.0 0.0 33.40334701538086" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-613.94709837 energy=-613.94709837 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-613.99769019 pbc="T T T" -Co -1.41033088 13.74699126 14.01979256 T 1 0.00521900 -0.00027100 -0.00150100 0.00521900 -0.00027100 -0.00150100 0.00000000 -Co 4.66901978 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.76304900 0.58145200 0.68089700 0.00000000 -Co 7.77044269 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 -0.04535600 -0.00034600 -0.25269100 0.00000000 -Co 4.86877674 3.18797800 16.00460685 T 1 -0.00045800 0.02199800 -0.00641300 -0.00045800 0.02199800 -0.00641300 0.00000000 -Co 4.66901978 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.46727100 -0.24569700 -0.06434200 0.00000000 -Co 1.56759675 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.07404200 0.21285300 -0.28712000 0.00000000 -Co 4.66901978 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 -0.08059800 0.12995000 -0.33952300 0.00000000 -Co 1.39345388 3.19320815 16.00195859 T 1 0.00158300 0.00058100 -0.00830600 0.00158300 0.00058100 -0.00830600 0.00000000 -Co 1.56759675 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 -0.47428500 -0.21359400 -0.01663500 0.00000000 -Co 7.77044269 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 -0.75969800 0.58847200 0.67643700 0.00000000 -Co 4.66901978 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.05090100 -0.04851700 -0.24035900 0.00000000 -Co 1.48200032 13.72612485 14.01207251 T 1 -0.00236600 0.00077700 -0.00186200 -0.00236600 0.00077700 -0.00186200 0.00000000 -Nb 3.11830827 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 0.01039200 -0.40392700 0.18952600 0.00000000 -Nb 6.23266934 2.05415155 14.40348361 T 1 0.00228000 -0.00194000 -0.00589300 0.00228000 -0.00194000 -0.00589300 0.00000000 -Nb 6.21973129 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 0.01231700 -0.42646200 1.40068300 0.00000000 -Nb -3.08453778 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 0.01258300 -0.06102200 0.59805900 0.00000000 -Nb 3.14940498 4.92654936 15.45859453 T 1 0.00028300 -0.01170500 0.00662800 0.00028300 -0.01170500 0.00662800 0.00000000 -Nb 6.21973129 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.02527600 0.08769400 -0.00487900 0.00000000 -Sn 6.21973129 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 -0.00978700 -0.13792800 -0.30540000 0.00000000 -Sn 3.12809779 1.94621954 14.56345619 T 1 -0.00446900 0.01544100 -0.00188900 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-0.00112000 0.00000000 -Co 1.56759675 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.41098700 -0.21225700 -0.13229900 0.00000000 -Co -1.53382615 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.17063200 0.16727300 0.07333600 0.00000000 -Co 1.56759675 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 -0.29961400 0.23448600 0.14996400 0.00000000 -Co -1.67241228 9.96725100 15.49841173 T 1 0.01142800 -0.00027300 -0.00555700 0.01142800 -0.00027300 -0.00555700 0.00000000 -Co -1.53382615 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.43004100 -0.16587200 -0.08502400 0.00000000 -Co 4.66901978 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.77675500 0.55571300 0.67700500 0.00000000 -Co 1.56759675 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.09150000 -0.04313600 -0.38573500 0.00000000 -Co 4.36649858 7.20153496 15.12776325 T 1 -0.01424900 0.02119300 0.02817000 -0.01424900 0.02119300 0.02817000 0.00000000 -Nb 0.01688524 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.03257500 -0.30314800 -0.00906700 0.00000000 -Nb 3.17004900 9.04473752 13.67091477 T 1 -0.00705100 0.00937600 0.01169700 -0.00705100 0.00937600 0.01169700 0.00000000 -Nb 3.11830827 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.01046300 -0.39899700 1.41834600 0.00000000 -Nb 0.01688524 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.05121500 -0.14039100 0.53333700 0.00000000 -Nb 0.00096943 11.77902719 14.89156562 T 1 0.00060900 -0.00518900 -0.00762000 0.00060900 -0.00518900 -0.00762000 0.00000000 -Nb 3.11830827 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 -0.00074200 0.05733300 -0.05740700 0.00000000 -Sn 3.11830827 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.03477600 0.10342500 -0.91366500 0.00000000 -Sn 0.05055815 8.86027462 13.92660103 T 1 -0.01081900 0.00490200 0.00023400 -0.01081900 0.00490200 0.00023400 0.00000000 -Sn 0.01688524 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 0.00716400 -0.01448600 -0.68136300 0.00000000 -Sn 3.11830827 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 0.03865000 0.30058600 0.68836200 0.00000000 -Sn 3.11753255 11.98434634 15.22173837 T 1 0.00843300 0.00793000 0.00054000 0.00843300 0.00793000 0.00054000 0.00000000 -Sn 0.01688524 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 -0.01222600 -0.17648500 -0.94984000 0.00000000 -Co 4.70347315 13.74198882 13.99035597 T 1 0.00590900 0.01609300 -0.00158100 0.00590900 0.01609300 -0.00158100 0.00000000 -Co 10.87186547 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 0.77117300 0.58529100 0.68329200 0.00000000 -Co 1.56759663 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 -0.04244900 -0.07747000 -0.17638400 0.00000000 -Co -1.39177374 3.23135447 16.02168450 T 1 -0.00463200 -0.00451700 -0.00356400 -0.00463200 -0.00451700 -0.00356400 0.00000000 -Co -1.53382663 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 0.49376800 -0.19201000 0.05763300 0.00000000 -Co 7.77044269 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 0.04886000 0.24189000 -0.09752300 0.00000000 -Co -1.53382663 4.09151697 13.53472167 F 0 0.00000000 0.00000000 0.00000000 -0.05644800 0.27804500 -0.09211300 0.00000000 -Co 7.61917864 3.23843360 16.02476440 T 1 0.00155500 -0.00129100 -0.00308000 0.00155500 -0.00129100 -0.00308000 0.00000000 -Co 7.77044269 5.24335670 10.65512305 F 0 0.00000000 0.00000000 0.00000000 -0.49220700 -0.17302000 0.08102400 0.00000000 -Co 1.56759663 2.36375761 9.50328380 F 0 0.00000000 0.00000000 0.00000000 -0.76625000 0.58686600 0.68309300 0.00000000 -Co 10.87186547 1.21191812 12.38288337 F 0 0.00000000 0.00000000 0.00000000 0.02599700 -0.01479900 -0.20787500 0.00000000 -Co -4.74570377 13.76605902 14.00390094 T 1 -0.00484300 -0.00409100 0.00229800 -0.00484300 -0.00409100 0.00229800 0.00000000 -Nb 9.32115432 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 -0.00698900 -0.35372300 0.18512800 0.00000000 -Nb 0.00854218 2.06216749 14.40369824 T 1 0.00622600 -0.00024700 0.00100900 0.00622600 -0.00024700 0.00100900 0.00000000 -Nb 0.01688500 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 -0.00998900 -0.42747500 1.39136600 0.00000000 -Nb 3.11830827 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 -0.05260000 -0.01604700 0.51710800 0.00000000 -Nb 9.32047352 4.95254123 15.45826682 T 1 -0.00076300 -0.00449800 0.00270300 -0.00076300 -0.00449800 0.00270300 0.00000000 -Nb 0.01688500 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 -0.01323800 0.10113500 0.02160200 0.00000000 -Sn 0.01688500 3.22763729 11.51900321 F 0 0.00000000 0.00000000 0.00000000 -0.00263000 -0.12354300 -0.28782400 0.00000000 -Sn 9.31246637 1.96191748 14.56184100 T 1 -0.00421300 -0.00131800 -0.00263000 -0.00421300 -0.00131800 -0.00263000 0.00000000 -Sn 9.32115432 4.37947702 8.63940364 F 0 0.00000000 0.00000000 0.00000000 -0.00394000 -0.02015400 -0.74616300 0.00000000 -Sn 6.21973105 13.01827376 12.09492201 F 0 0.00000000 0.00000000 0.00000000 -0.06439300 -0.16489000 -0.80216100 0.00000000 -Sn 0.03754289 5.36489202 15.80729197 T 1 0.01324000 -0.01177500 -0.00340100 0.01324000 -0.01177500 -0.00340100 0.00000000 -Sn 9.32115432 0.34803843 10.36716300 F 0 0.00000000 0.00000000 0.00000000 0.01106900 -0.16632400 -0.93982100 0.00000000 -Co 7.84869199 6.96992836 14.52797731 T 1 0.00657500 0.00397600 0.00411700 0.00657500 0.00397600 0.00411700 0.00000000 -Co 7.77044269 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 0.80202600 0.58804600 0.70090000 0.00000000 -Co -1.53382663 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 -0.10420900 -0.03520900 -0.22043500 0.00000000 -Co 7.82546589 10.00724157 15.64460252 T 1 0.00135100 0.01151500 0.02326100 0.00135100 0.01151500 0.02326100 0.00000000 -Co -4.63524942 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 0.38653800 -0.20018600 -0.07665700 0.00000000 -Co 4.66901978 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 0.32060900 0.26064400 -0.10937400 0.00000000 -Co -4.63524942 11.00255442 12.95880157 F 0 0.00000000 0.00000000 0.00000000 -0.09530800 0.18160400 0.13169200 0.00000000 -Co 4.41725227 9.74138298 15.92326572 T 1 0.00688700 0.01308000 0.00305900 0.00688700 0.01308000 0.00305900 0.00000000 -Co 4.66901978 12.15439367 10.07920295 F 0 0.00000000 0.00000000 0.00000000 -0.38314100 -0.17424500 -0.19087200 0.00000000 -Co -1.53382663 9.27479506 8.92736369 F 0 0.00000000 0.00000000 0.00000000 -0.77069600 0.57842400 0.67538500 0.00000000 -Co 7.77044269 8.12295580 11.80696231 F 0 0.00000000 0.00000000 0.00000000 0.07326200 -0.04331000 -0.27684800 0.00000000 -Co -1.66132297 6.95014289 14.56093323 T 1 0.01025200 0.00241300 -0.01046800 0.01025200 0.00241300 -0.01046800 0.00000000 -Nb 6.21973129 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 0.05104500 -0.26610900 -0.08662800 0.00000000 -Nb -3.08397738 9.00910335 13.81608318 T 1 -0.00847300 -0.00175700 -0.02194000 -0.00847300 -0.00175700 -0.02194000 0.00000000 -Nb -3.08453778 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.00117800 -0.43972600 1.40927700 0.00000000 -Nb 6.21973129 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.11399200 -0.15229000 0.56137000 0.00000000 -Nb 6.19008171 11.81449762 14.90264348 T 1 0.00127300 -0.00469700 -0.00349200 0.00127300 -0.00469700 -0.00349200 0.00000000 -Nb -3.08453778 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.01188500 0.05782800 0.02713100 0.00000000 -Sn -3.08453778 10.13867426 10.94308311 F 0 0.00000000 0.00000000 0.00000000 -0.03224200 -0.11606200 -0.38725900 0.00000000 -Sn 6.18438524 8.89063574 13.91751793 T 1 0.00223500 0.00129500 0.01537000 0.00223500 0.00129500 0.01537000 0.00000000 -Sn 6.21973129 11.29051447 8.06348449 F 0 0.00000000 0.00000000 0.00000000 -0.00796800 -0.01302400 -0.68263100 0.00000000 -Sn 9.32115432 6.10723639 12.67084152 F 0 0.00000000 0.00000000 0.00000000 -0.04080700 -0.26695000 -0.81192900 0.00000000 -Sn -3.09299519 12.10983592 15.22466969 T 1 -0.00549100 0.00649200 0.00659100 -0.00549100 0.00649200 0.00659100 0.00000000 -Sn 6.21973129 7.25907564 9.79124385 F 0 0.00000000 0.00000000 0.00000000 0.02630800 -0.17233000 -0.92860300 0.00000000 -C 6.14137434 10.02113699 16.23431278 T 2 -0.00146600 -0.00376400 -0.02275000 -0.00146600 -0.00376400 -0.02275000 0.00000000 -C 3.07524350 8.33761001 15.84851610 T 2 -0.00643900 0.00087500 -0.01835800 -0.00643900 0.00087500 -0.01835800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz deleted file mode 100644 index 2ef3623a7..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_171_9735_4_222-0.xyz +++ /dev/null @@ -1,910 +0,0 @@ -89 -Lattice="12.514668464660645 0.0 1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-555.28987031 energy=-555.28987031 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-555.30191457 pbc="T T T" -Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 -0.01667900 -0.09957300 -0.41563900 0.00000000 -Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.60187700 -0.36558700 1.22131700 0.00000000 -Cr 0.85698521 8.32449171 8.66772723 F 0 0.00000000 0.00000000 0.00000000 -1.03414900 -0.60670000 0.84146200 0.00000000 -Cr 10.31623682 2.59656951 10.26117480 F 0 0.00000000 0.00000000 0.00000000 0.33419100 -0.07283500 -0.42538300 0.00000000 -Cr 0.74367889 3.31453988 12.31198740 F 0 0.00000000 0.00000000 0.00000000 -0.70288100 0.26711000 0.01850000 0.00000000 -Cr 10.05643022 9.04246220 12.48840416 F 0 0.00000000 0.00000000 0.00000000 -0.34882200 0.01089000 0.28064400 0.00000000 -Cr 1.43915188 7.28305133 11.74970126 F 0 0.00000000 0.00000000 0.00000000 0.51286000 0.27050400 0.27544200 0.00000000 -Cr 10.89840349 1.55512902 13.34314692 F 0 0.00000000 0.00000000 0.00000000 -0.09877300 0.27569500 0.64448500 0.00000000 -Cr 7.12527261 2.46303957 15.61971510 T 1 0.01208200 -0.01025300 -0.02749000 0.01208200 -0.01025300 -0.02749000 0.00000000 -Cr 10.55327854 8.01433056 15.50305067 T 1 0.00030400 0.00030900 0.00963800 0.00030400 0.00030900 0.00963800 0.00000000 -Cr 8.41043552 6.44709707 15.18122547 T 1 0.00831400 0.00126100 0.00145500 0.00831400 0.00126100 0.00145500 0.00000000 -Cr 11.23834185 0.67465742 15.81310708 T 1 0.01426000 -0.00625400 0.01107100 0.01426000 -0.00625400 0.01107100 0.00000000 -S 9.14500117 7.89925423 10.50233352 F 0 0.00000000 0.00000000 0.00000000 -0.17605500 -0.03811500 -0.52627400 0.00000000 -S 11.76475176 3.21277234 8.42385257 F 0 0.00000000 0.00000000 0.00000000 0.54172600 -0.75327200 -0.16244700 0.00000000 -S 8.38891992 3.10234925 9.02421439 F 0 0.00000000 0.00000000 0.00000000 0.08830600 -0.29122100 -0.87187300 0.00000000 -S 11.44433677 8.83027169 8.61067760 F 0 0.00000000 0.00000000 0.00000000 -0.00057600 0.68204400 0.11674300 0.00000000 -S 0.79204449 6.10289952 7.92928839 F 0 0.00000000 0.00000000 0.00000000 0.21661500 0.61592700 0.33542700 0.00000000 -S 10.25129613 0.37497756 9.52273524 F 0 0.00000000 0.00000000 0.00000000 0.03418600 0.50345400 -0.25324600 0.00000000 -S 9.96204528 5.85707852 7.88599170 F 0 0.00000000 0.00000000 0.00000000 1.41265500 0.68190100 1.34547600 0.00000000 -S 0.64929422 0.12915632 7.70957327 F 0 0.00000000 0.00000000 0.00000000 -0.13445800 0.05148000 -1.11664000 0.00000000 -S 9.72716793 6.85781380 13.58430636 F 0 0.00000000 0.00000000 0.00000000 0.94368700 -0.25929400 -1.32059000 0.00000000 -S 12.34691843 2.17133185 11.50582660 F 0 0.00000000 0.00000000 0.00000000 0.02171500 -0.42948600 -0.12557100 0.00000000 -S 8.97108671 2.06090876 12.10618747 F 0 0.00000000 0.00000000 0.00000000 -0.23663200 0.13784400 0.13598400 0.00000000 -S 12.02650368 7.78883132 11.69265068 F 0 0.00000000 0.00000000 0.00000000 0.27137900 0.63025200 0.09341900 0.00000000 -S 1.37421116 5.06145856 11.01126147 F 0 0.00000000 0.00000000 0.00000000 0.14874100 0.47999800 0.04462800 0.00000000 -S 11.26912915 9.74794099 14.26965320 F 0 0.00000000 0.00000000 0.00000000 0.14932800 0.33350300 -0.00077200 0.00000000 -S 10.54421195 4.81563803 10.96796382 F 0 0.00000000 0.00000000 0.00000000 -0.36729300 -0.30491200 -0.01428300 0.00000000 -S 7.92446152 9.50211999 13.04644573 F 0 0.00000000 0.00000000 0.00000000 -0.46052700 -0.34845300 -0.06855400 0.00000000 -S 10.20298355 5.81257122 16.60545672 T 1 0.00364200 0.00268500 0.00347900 0.00364200 0.00268500 0.00347900 0.00000000 -S 0.41441664 1.12989136 13.40788889 F 0 0.00000000 0.00000000 0.00000000 -0.32366900 -0.35005600 -1.08451300 0.00000000 -S 9.28992414 1.24990903 15.13038328 T 1 -0.01159500 0.00217400 0.00495500 -0.01159500 0.00217400 0.00495500 0.00000000 -S 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14.54169628 T 1 -0.02354500 0.00017900 0.00223000 -0.02354500 0.00017900 0.00223000 -Cr 5.09806048 0.75164997 15.42120072 T 1 0.00141500 0.00253100 0.00027300 0.00141500 0.00253100 0.00027300 -S 2.88766682 7.89925423 9.91237903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.50741705 3.21277234 7.83389807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.13158544 3.10234925 8.43425989 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.18700277 8.83027169 8.02072215 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 7.04937872 6.10289952 8.51924372 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.99396166 0.37497756 8.93278075 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.70471128 5.85707852 7.29603625 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.90662798 0.12915632 8.29952860 F 0 0.00000000 0.00000000 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0.00335200 -S 6.67175039 1.12989136 13.99784327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.14005412 1.23594301 14.57121135 T 1 -0.00693300 -0.00026700 -0.00201500 -0.00693300 -0.00026700 -0.00201500 -S 6.35133585 6.74739072 14.18466807 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.93298514 4.25542306 14.06922211 T 1 0.00229200 0.00168800 -0.00108400 0.00229200 0.00168800 -0.00108400 -S 5.42382658 9.11519939 17.36336930 T 1 0.00908700 0.03393100 0.03562000 0.00908700 0.03393100 0.03562000 -S 4.80468420 3.74553705 13.39536485 T 1 -0.00212000 0.00597200 -0.01407200 -0.00212000 0.00597200 -0.01407200 -S 2.28824265 8.48292434 15.70728057 T 1 0.01007500 0.00684300 0.00786100 0.01007500 0.00684300 0.00786100 -V 4.89554342 6.62854096 9.10371161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 7.51529440 1.94205901 7.02523089 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -V 5.47771009 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1.1799098253250122 0.43566635251045227 10.414403915405273 1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-555.1549319 energy=-555.1549319 pbc="T T T" -Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 0.85698521 8.32449171 8.66772723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 10.31623682 2.59656951 10.26117480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 0.74367889 3.31453988 12.31198740 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 10.05643022 9.04246220 12.48840416 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 1.43915188 7.28305133 11.74970126 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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1.6649439334869385 0.0 0.0 31.89472007751465" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-555.11808786 energy=-555.11808786 pbc="T T T" -Cr 12.67618069 4.35598037 10.40992320 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 9.47426343 10.08390257 9.40643108 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 0.85698521 8.32449171 8.66772723 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 10.31623682 2.59656951 10.26117480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 0.74367889 3.31453988 12.31198740 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 10.05643022 9.04246220 12.48840416 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 1.43915188 7.28305133 11.74970126 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cr 10.89840349 1.55512902 13.34314692 F 0 0.00000000 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7.78883132 11.69265068 F 0 0.00000000 0.00000000 0.00000000 0.27405800 0.66614300 0.03582500 0.00000000 -S 1.37421116 5.06145856 11.01126147 F 0 0.00000000 0.00000000 0.00000000 0.12060900 0.47543000 0.02479100 0.00000000 -S 11.26912915 9.74794099 14.26965320 F 0 0.00000000 0.00000000 0.00000000 0.14524300 0.18199200 0.09987200 0.00000000 -S 10.54421195 4.81563803 10.96796382 F 0 0.00000000 0.00000000 0.00000000 -0.36955500 -0.30276700 -0.02416200 0.00000000 -S 7.92446152 9.50211999 13.04644573 F 0 0.00000000 0.00000000 0.00000000 -0.52552200 -0.43326600 -0.11357200 0.00000000 -S 10.30793543 5.77745299 16.59976458 T 1 -0.00955400 0.00665600 0.01191700 -0.00955400 0.00665600 0.01191700 0.00000000 -S 0.41441664 1.12989136 13.40788889 F 0 0.00000000 0.00000000 0.00000000 -0.21916500 -0.39421700 -1.14376800 0.00000000 -S 9.32610961 1.24816609 15.11760390 T 1 -0.01742300 0.01043900 -0.00610900 -0.01742300 0.01043900 -0.00610900 0.00000000 -S 12.60867008 6.74739072 14.77462352 F 0 0.00000000 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0.28730600 0.19603700 -0.55295900 0.00000000 -V 12.18616242 4.49900101 15.69138991 T 1 -0.01239900 -0.00430700 -0.01163100 -0.01239900 -0.00430700 -0.01163100 0.00000000 -V 9.11853027 10.19307300 14.84898496 T 1 0.01375400 0.00725600 -0.00256500 0.01375400 0.00725600 -0.00256500 0.00000000 -Cr 6.41884645 4.35598037 9.81996775 F 0 0.00000000 0.00000000 0.00000000 -0.05984100 -0.08124000 -0.36941800 0.00000000 -Cr 3.21692907 10.08390257 8.81647659 F 0 0.00000000 0.00000000 0.00000000 0.60065700 -0.36348100 1.22275600 0.00000000 -Cr 7.11431944 8.32449171 9.25768256 F 0 0.00000000 0.00000000 0.00000000 -1.01339600 -0.62210600 0.87874800 0.00000000 -Cr 4.05890211 2.59656951 9.67121935 F 0 0.00000000 0.00000000 0.00000000 0.39655200 -0.09532000 -0.34980400 0.00000000 -Cr 7.00101313 3.31453988 12.90194178 F 0 0.00000000 0.00000000 0.00000000 -0.62618400 0.39075700 0.19088300 0.00000000 -Cr 3.79909575 9.04246220 11.89844966 F 0 0.00000000 0.00000000 0.00000000 -0.39452400 0.07003700 0.23390000 0.00000000 -Cr 7.69648611 7.28305133 12.33965564 F 0 0.00000000 0.00000000 0.00000000 0.53218300 0.19107400 0.08262100 0.00000000 -Cr 4.64106878 1.55512902 12.75319338 F 0 0.00000000 0.00000000 0.00000000 0.14010200 0.61889600 0.55951400 0.00000000 -Cr 0.86979172 2.56436153 14.98191474 T 1 -0.02333500 0.02784100 -0.00023800 -0.02333500 0.02784100 -0.00023800 0.00000000 -Cr 4.32835047 8.03557450 14.97191408 T 1 0.00072900 -0.00796200 -0.00285800 0.00072900 -0.00796200 -0.00285800 0.00000000 -Cr 2.16721251 6.42647052 14.60933204 T 1 0.01200600 0.01005900 0.00387600 0.01200600 0.01005900 0.00387600 0.00000000 -Cr 5.05395392 0.80769839 15.38609173 T 1 0.00614400 -0.01479200 0.01369400 0.00614400 -0.01479200 0.01369400 0.00000000 -S 2.88766682 7.89925423 9.91237903 F 0 0.00000000 0.00000000 0.00000000 -0.16844000 -0.02965000 -0.51222300 0.00000000 -S 5.50741705 3.21277234 7.83389807 F 0 0.00000000 0.00000000 0.00000000 0.51438500 -0.75212000 -0.16450000 0.00000000 -S 2.13158544 3.10234925 8.43425989 F 0 0.00000000 0.00000000 0.00000000 0.07537100 -0.28753000 -0.87411300 0.00000000 -S 5.18700277 8.83027169 8.02072215 F 0 0.00000000 0.00000000 0.00000000 0.00228200 0.68055000 0.11810300 0.00000000 -S 7.04937872 6.10289952 8.51924372 F 0 0.00000000 0.00000000 0.00000000 0.22404600 0.62917000 0.32405600 0.00000000 -S 3.99396166 0.37497756 8.93278075 F 0 0.00000000 0.00000000 0.00000000 0.03845000 0.49928700 -0.26166000 0.00000000 -S 3.70471128 5.85707852 7.29603625 F 0 0.00000000 0.00000000 0.00000000 1.41432500 0.68006500 1.34493800 0.00000000 -S 6.90662798 0.12915632 8.29952860 F 0 0.00000000 0.00000000 0.00000000 -0.13462800 0.04631200 -1.11338700 0.00000000 -S 3.46983370 6.85781380 12.99435282 F 0 0.00000000 0.00000000 0.00000000 0.85244000 -0.21815800 -1.16292700 0.00000000 -S 6.08958372 2.17133185 10.91587115 F 0 0.00000000 0.00000000 0.00000000 0.02103600 -0.38558400 -0.12110200 0.00000000 -S 2.71375212 2.06090876 11.51623202 F 0 0.00000000 0.00000000 0.00000000 -0.14639200 0.27205500 0.19122300 0.00000000 -S 5.76916945 7.78883132 11.10269523 F 0 0.00000000 0.00000000 0.00000000 0.17259200 0.63965500 0.10413800 0.00000000 -S 7.63154539 5.06145856 11.60121584 F 0 0.00000000 0.00000000 0.00000000 0.02692600 0.49338600 -0.07057300 0.00000000 -S 5.01179468 9.74794099 13.67969775 F 0 0.00000000 0.00000000 0.00000000 0.21834000 0.51248900 0.18863100 0.00000000 -S 4.28687796 4.81563803 10.37801028 F 0 0.00000000 0.00000000 0.00000000 -0.36699800 -0.31926700 0.05597000 0.00000000 -S 1.66712725 9.50211999 12.45649028 F 0 0.00000000 0.00000000 0.00000000 -0.50870500 -0.39277800 -0.13277000 0.00000000 -S 3.93747481 5.87712953 16.01404250 T 1 0.01004400 0.00736300 0.00291600 0.01004400 0.00736300 0.00291600 0.00000000 -S 6.67175039 1.12989136 13.99784327 F 0 0.00000000 0.00000000 0.00000000 -0.31369600 -0.80163400 -1.54909900 0.00000000 -S 3.12169113 1.24477003 14.54458943 T 1 -0.02374400 0.01082700 -0.01759600 -0.02374400 0.01082700 -0.01759600 0.00000000 -S 6.35133585 6.74739072 14.18466807 F 0 0.00000000 0.00000000 0.00000000 -0.35715500 0.67079300 -0.01258100 0.00000000 -S 1.93693084 4.24085302 14.05008153 T 1 -0.01328300 -0.00918300 0.02199800 -0.01328300 -0.00918300 0.02199800 0.00000000 -S 5.27753013 9.08099972 16.91757202 T 1 0.01723500 -0.00145400 -0.00719700 0.01723500 -0.00145400 -0.00719700 0.00000000 -S 4.83625983 3.76287893 13.46443779 T 1 -0.00392000 -0.01114500 -0.00115000 -0.00392000 -0.01114500 -0.00115000 0.00000000 -S 2.21966061 8.50165047 15.62388153 T 1 -0.00826800 0.01305400 -0.00156400 -0.00826800 0.01305400 -0.00156400 0.00000000 -V 4.89554342 6.62854096 9.10371161 F 0 0.00000000 0.00000000 0.00000000 -1.43933300 -1.07173200 -2.06791700 0.00000000 -V 7.51529440 1.94205901 7.02523089 F 0 0.00000000 0.00000000 0.00000000 -0.10878600 -0.31589500 3.43822300 0.00000000 -V 5.47771009 5.58710000 12.18568468 F 0 0.00000000 0.00000000 0.00000000 0.39091300 -0.39026400 -0.25288200 0.00000000 -V 1.84012684 0.90061900 9.51724863 F 0 0.00000000 0.00000000 0.00000000 0.24314000 0.17903200 -0.52214600 0.00000000 -V 6.08415368 4.58314632 15.25862328 T 1 0.00535000 0.00040700 0.01419500 0.00535000 0.00040700 0.01419500 0.00000000 -V 2.86220983 10.22740232 14.24788125 T 1 -0.00785600 -0.00987900 0.01063500 -0.00785600 -0.00987900 0.01063500 0.00000000 -H 6.45414022 6.28506138 17.17373766 T 2 -0.00167400 -0.01339900 0.02148300 -0.00167400 -0.01339900 0.02148300 0.00000000 -H 4.80981961 2.73243523 17.12655901 T 2 -0.01883000 0.01342200 -0.01645600 -0.01883000 0.01342200 -0.01645600 0.00000000 -O 6.99600115 5.58313297 16.75866962 T 2 0.00961500 -0.00175500 -0.00277700 0.00961500 -0.00175500 -0.00277700 0.00000000 -C 5.74045190 2.30479527 16.70976363 T 2 -0.02347800 -0.01033400 -0.02205500 -0.02347800 -0.01033400 -0.02205500 0.00000000 -H 6.46610743 2.16215485 17.56579837 T 2 -0.01444900 -0.00610200 0.00280100 -0.01444900 -0.00610200 0.00280100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz deleted file mode 100644 index c5bbca920..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_295_6103_4_211-0.xyz +++ /dev/null @@ -1,710 +0,0 @@ -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-420.03427846 energy=-420.03427846 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-420.04226881 pbc="T T T" -Ga 4.89822573 9.68423756 14.12875280 T 1 0.00090400 0.00204300 0.00890900 0.00090400 0.00204300 0.00890900 0.00000000 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.17664100 0.01947300 0.14107200 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00549800 0.04923800 0.03543400 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01037900 -0.15557400 -0.66914300 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00185600 -0.02359700 0.03605800 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00194200 0.08515900 -0.01522700 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00788000 -0.04301900 -0.15223600 0.00000000 -Ga 7.29894849 5.43893096 13.09033596 T 1 -0.01441500 0.03772200 -0.01112700 -0.01441500 0.03772200 -0.01112700 0.00000000 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00389200 0.14944000 2.29554200 0.00000000 -Ir 2.63245841 0.02450406 12.62263619 T 1 -0.00185100 -0.02036300 -0.00214700 -0.00185100 -0.02036300 -0.00214700 0.00000000 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00715400 -0.20552600 -0.47659900 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00229700 0.10158100 -0.25924000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.20257300 0.11913500 -0.11325600 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00270400 -0.02995000 -0.20833500 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00222000 -0.07812700 0.43131200 0.00000000 -Ir 5.04077933 3.66608438 13.64119615 T 1 -0.00821100 0.00148100 0.00580700 -0.00821100 0.00148100 0.00580700 0.00000000 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00214200 0.27480600 -0.61912900 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00228900 -0.35389800 0.06822900 0.00000000 -Sc 7.33934679 2.72091231 12.75201240 T 1 -0.00022200 -0.00641700 0.00115000 -0.00022200 -0.00641700 0.00115000 0.00000000 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.03677600 -0.10661300 0.61884400 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.02429300 -0.07938300 0.24317800 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00086700 -0.10372600 -1.18258700 0.00000000 -Sc 4.92761718 0.99460602 14.07105340 T 1 -0.00111300 -0.01691300 -0.00510100 -0.00111300 -0.01691300 -0.00510100 0.00000000 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.10126600 0.26484300 -0.09001700 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.08463600 -0.02631600 -0.08299900 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.02401400 0.13582600 -0.08852600 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00462000 -0.14905000 -0.06468800 0.00000000 -Sc 5.10757167 6.78033964 14.25584599 T 1 0.00519300 -0.00127400 -0.00279900 0.00519300 -0.00127400 -0.00279900 0.00000000 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.01113900 -0.11329400 -0.02798900 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00440700 -0.21790800 0.04453900 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00432500 0.43935500 0.19683600 0.00000000 -Sc 7.31140566 8.60446243 12.79604834 T 1 0.01224600 -0.00830400 0.01319600 0.01224600 -0.00830400 0.01319600 0.00000000 -Ga 0.35901555 9.67541233 14.13273800 T 1 0.01369600 -0.00636900 0.00532400 0.01369600 -0.00636900 0.00532400 0.00000000 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.18121300 0.02571900 0.08091400 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01122300 0.04062500 0.00242600 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01244700 -0.14673400 -0.65408700 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.01617200 -0.04217900 0.11583500 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00291300 0.10257100 -0.00725800 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00912800 -0.06468600 -0.16253400 0.00000000 -Ga 2.66569867 5.80112099 12.96389832 T 1 -0.00150600 -0.02915300 0.00075900 -0.00150600 -0.02915300 0.00075900 0.00000000 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00325300 0.14430100 2.30939500 0.00000000 -Ir 7.33284045 11.48618824 12.63080439 T 1 -0.00011500 -0.00805900 0.00916100 -0.00011500 -0.00805900 0.00916100 0.00000000 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00858700 -0.13581100 -0.33022300 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00217600 0.12605000 -0.28436000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.18225500 0.11969900 -0.02586800 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01076100 -0.03756600 -0.21132900 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00967900 -0.07972500 0.42753600 0.00000000 -Ir 0.24172924 3.69825030 13.65382820 T 1 0.00680800 -0.00040900 -0.00562300 0.00680800 -0.00040900 -0.00562300 0.00000000 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00099300 0.26938100 -0.63713400 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00215400 -0.37636000 0.07812600 0.00000000 -Sc 2.63125087 2.86876264 12.77973068 T 1 -0.00052300 0.00869500 0.00315100 -0.00052300 0.00869500 0.00315100 0.00000000 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.03225200 -0.06978600 0.29166600 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01850800 -0.06096300 0.19082800 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00200400 -0.09936900 -1.18725000 0.00000000 -Sc 0.34833037 0.99051330 14.06983946 T 1 -0.00006900 -0.01851400 -0.00231600 -0.00006900 -0.01851400 -0.00231600 0.00000000 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.09270300 0.17355500 -0.09300300 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.08571300 -0.00183300 -0.03546400 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.02803300 0.12607700 -0.08222400 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00148200 -0.15801500 -0.05936400 0.00000000 -Sc 0.16579335 6.77493873 14.05654210 T 1 -0.00056600 0.00392500 0.00186800 -0.00056600 0.00392500 0.00186800 0.00000000 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00634000 0.03755100 0.01127200 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00580200 -0.18856100 -0.00066600 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00420600 0.44137300 0.21275400 0.00000000 -Sc 2.63828033 8.65964298 12.73924444 T 1 0.00020000 -0.00158000 -0.00182600 0.00020000 -0.00158000 -0.00182600 0.00000000 -H 4.79770820 4.86148784 15.79354345 T 2 -0.01716900 -0.02381100 -0.01218300 -0.01716900 -0.02381100 -0.01218300 0.00000000 -H 3.75423957 5.77155495 16.54661388 T 2 -0.03783500 0.00416800 0.00131900 -0.03783500 0.00416800 0.00131900 0.00000000 -O 4.69066463 5.75368801 16.26706057 T 2 0.01419400 0.01685500 0.00630000 0.01419400 0.01685500 0.00630000 0.00000000 -C 7.34763692 7.13686757 14.40515061 T 2 0.00882100 -0.02588300 -0.02523100 0.00882100 -0.02588300 -0.02523100 0.00000000 -H 7.39833032 6.80429462 15.47321295 T 2 0.00442700 -0.00602900 0.00034800 0.00442700 -0.00602900 0.00034800 0.00000000 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-421.03233065 energy=-421.03233065 pbc="T T T" -Ga 4.76470568 9.70884108 14.15046742 T 1 0.00587600 -0.01134700 -0.00330800 0.00587600 -0.01134700 -0.00330800 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.23297249 5.74416840 12.79069987 T 1 -0.00274300 0.00067500 0.00400200 -0.00274300 0.00067500 0.00400200 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63639668 -0.01793971 12.62288054 T 1 -0.00139100 -0.00356400 0.00249600 -0.00139100 -0.00356400 0.00249600 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 5.06704201 3.64228784 13.70472982 T 1 -0.01638400 -0.00537900 0.01791300 -0.01638400 -0.00537900 0.01791300 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.35871493 2.84463300 12.76297628 T 1 -0.00202100 0.00803000 0.00966400 -0.00202100 0.00803000 0.00966400 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.03546212 1.00534271 14.04756131 T 1 0.00068900 0.00345600 -0.00150100 0.00068900 0.00345600 -0.00150100 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04727178 6.65789983 14.66087013 T 1 0.02224700 -0.03307600 -0.02844600 0.02224700 -0.03307600 -0.02844600 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.23626520 8.66522049 12.91902888 T 1 0.00733500 0.00163400 -0.00353900 0.00733500 0.00163400 -0.00353900 -Ga 0.42234726 9.64757929 14.10914589 T 1 0.01804300 0.00359200 0.00814800 0.01804300 0.00359200 0.00814800 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.66067669 5.75084453 12.97339221 T 1 -0.00694900 -0.00180400 -0.00091000 -0.00694900 -0.00180400 -0.00091000 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.34335043 11.54741527 12.61454492 T 1 0.00166700 0.00127100 -0.00312600 0.00166700 0.00127100 -0.00312600 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.33813648 3.68589978 13.65657542 T 1 0.00180500 -0.00468400 -0.01512800 0.00180500 -0.00468400 -0.01512800 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.65817125 2.83017543 12.77362641 T 1 -0.00003800 0.00393000 0.00556200 -0.00003800 0.00393000 0.00556200 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.30540435 0.96684914 14.05587042 T 1 -0.00859500 0.01071600 -0.00821900 -0.00859500 0.01071600 -0.00821900 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.13190359 6.75448397 14.07034467 T 1 0.00878300 -0.00191600 -0.00721300 0.00878300 -0.00191600 -0.00721300 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.64609533 8.60099665 12.69340824 T 1 0.00522100 -0.00520900 -0.00391500 0.00522100 -0.00520900 -0.00391500 -H 5.37713639 4.54458952 15.07181889 T 2 -0.13640700 -0.08456300 0.08314700 -0.13640700 -0.08456300 0.08314700 -H 4.11206939 6.19627723 17.22519800 T 2 0.01756700 0.02733800 0.00008900 0.01756700 0.02733800 0.00008900 -O 4.52117539 6.65535697 16.47882842 T 2 0.03309100 0.03163000 0.01554300 0.03309100 0.03163000 0.01554300 -C 7.35222553 7.10004691 14.43520547 T 2 -0.00070700 -0.00129100 -0.00880200 -0.00070700 -0.00129100 -0.00880200 -H 7.51771630 6.61161379 15.43074762 T 2 -0.00419300 0.01322500 0.00319700 -0.00419300 0.01322500 0.00319700 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.87629376 energy=-420.87629376 pbc="T T T" -Ga 4.75030646 9.74959160 14.14794599 T 1 0.01156300 -0.01041700 -0.00399400 0.01156300 -0.01041700 -0.00399400 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.22499131 5.74661802 12.79990936 T 1 0.00175500 0.02132900 0.02096700 0.00175500 0.02132900 0.02096700 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.64789609 -0.00008519 12.62584188 T 1 -0.01210000 -0.01442400 -0.00015500 -0.01210000 -0.01442400 -0.00015500 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 5.12159232 3.70932445 13.68113641 T 1 -0.03535400 -0.07481000 -0.00556200 -0.03535400 -0.07481000 -0.00556200 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.37264629 2.83838509 12.75270758 T 1 0.01262600 0.01452800 -0.00095700 0.01262600 0.01452800 -0.00095700 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04652949 1.03553986 14.05355661 T 1 -0.00028400 -0.01221900 -0.00672400 -0.00028400 -0.01221900 -0.00672400 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.00748576 6.73712940 14.68018449 T 1 0.05501600 -0.02803900 -0.03238700 0.05501600 -0.02803900 -0.03238700 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.21343559 8.65677780 12.91783341 T 1 0.02688400 0.02536800 -0.01119500 0.02688400 0.02536800 -0.01119500 -Ga 0.36780899 9.63889407 14.10706621 T 1 0.05927100 0.02156700 0.00501000 0.05927100 0.02156700 0.00501000 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.66463947 5.76677704 12.97614146 T 1 0.01471100 -0.00653300 0.01012200 0.01471100 -0.00653300 0.01012200 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.33558442 0.04040091 12.62242142 T 1 0.01086100 0.00973900 -0.00758300 0.01086100 0.00973900 -0.00758300 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.34157291 3.67511888 13.65558986 T 1 0.00400500 0.01433300 -0.00734300 0.00400500 0.01433300 -0.00734300 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.65955295 2.84397839 12.77128294 T 1 -0.00619600 -0.00106500 -0.00572000 -0.00619600 -0.00106500 -0.00572000 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.32967362 0.96107955 14.05297223 T 1 -0.01339500 0.01943100 0.00361600 -0.01339500 0.01943100 0.00361600 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.12087012 6.74818064 14.06703914 T 1 0.01848200 0.01305900 -0.00744900 0.01848200 0.01305900 -0.00744900 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63195752 8.61720081 12.70227632 T 1 0.01788000 -0.00983000 -0.00587500 0.01788000 -0.00983000 -0.00587500 -H 5.72114191 4.74990578 14.84105851 T 2 -0.23155000 -0.21458200 0.25100200 -0.23155000 -0.21458200 0.25100200 -H 4.05328550 6.18494620 17.25116930 T 2 0.03498200 0.04020400 -0.03803200 0.03498200 0.04020400 -0.03803200 -O 4.45733882 6.61475362 16.48478406 T 2 0.05203000 0.03737200 -0.00757400 0.05203000 0.03737200 -0.00757400 -C 7.34562354 7.11096375 14.44333836 T 2 0.02161700 0.02417600 -0.01573700 0.02161700 0.02417600 -0.01573700 -H 7.52708912 6.60413764 15.42699280 T 2 -0.02434000 0.02386300 -0.00183800 -0.02434000 0.02386300 -0.00183800 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.60167673 energy=-420.60167673 pbc="T T T" -Ga 4.73778278 9.76876226 14.14239645 T 1 0.01285300 -0.00011100 0.00294300 0.01285300 -0.00011100 0.00294300 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.23981381 5.73347507 12.78667552 T 1 -0.05791400 0.06013100 0.10770100 -0.05791400 0.06013100 0.10770100 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.65796239 11.51427565 12.63200985 T 1 -0.00767600 -0.00505700 -0.01189700 -0.00767600 -0.00505700 -0.01189700 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 5.15862924 3.79458543 13.68415418 T 1 -0.02182400 -0.12429200 -0.04512600 -0.02182400 -0.12429200 -0.04512600 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.37475022 2.82599746 12.75675297 T 1 0.02859700 0.02177100 -0.02744300 0.02859700 0.02177100 -0.02744300 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04712565 1.04973907 14.06260031 T 1 -0.00002500 0.00032700 -0.00843300 -0.00002500 0.00032700 -0.00843300 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.95739509 6.78070001 14.70537798 T 1 0.14289000 0.00135500 -0.02696600 0.14289000 0.00135500 -0.02696600 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.18406965 8.63058168 12.92253785 T 1 0.05373500 0.06441900 -0.02158000 0.05373500 0.06441900 -0.02158000 -Ga 0.31130842 9.61281455 14.09735834 T 1 0.08143100 0.05264400 0.01535000 0.08143100 0.05264400 0.01535000 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.66290814 5.77526167 12.97664184 T 1 0.02438400 -0.00349900 0.01010400 0.02438400 -0.00349900 0.01010400 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32861242 0.03014302 12.63275749 T 1 0.00247000 0.02969500 -0.01385100 0.00247000 0.02969500 -0.01385100 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.33731462 3.65911221 13.65261015 T 1 0.01003300 0.01910800 0.00697100 0.01003300 0.01910800 0.00697100 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.66286179 2.85297670 12.78171198 T 1 -0.02148000 -0.01150200 -0.02525100 -0.02148000 -0.01150200 -0.02525100 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.33968341 0.94585420 14.05041525 T 1 -0.00214400 0.02187900 0.00610500 -0.00214400 0.02187900 0.00610500 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.10325519 6.73357006 14.06510716 T 1 0.05025000 0.04066600 0.01387500 0.05025000 0.04066600 0.01387500 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.61727715 8.62639240 12.70726674 T 1 0.02313900 -0.00689000 0.00128400 0.02313900 -0.00689000 0.00128400 -H 5.98154603 4.98809576 14.57336358 T 2 -0.39595400 -0.53346200 0.24730700 -0.39595400 -0.53346200 0.24730700 -H 4.02362670 6.17226400 17.29409054 T 2 0.03084400 0.04539300 -0.04880900 0.03084400 0.04539300 -0.04880900 -O 4.40442091 6.57409172 16.50144439 T 2 0.07328200 0.03370600 -0.05289800 0.07328200 0.03370600 -0.05289800 -C 7.32877425 7.09696677 14.45639278 T 2 0.14206900 0.18998100 -0.03866400 0.14206900 0.18998100 -0.03866400 -H 7.55102249 6.58979283 15.43358333 T 2 -0.06610600 0.02944600 -0.05462400 -0.06610600 0.02944600 -0.05462400 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.03600085 energy=-420.03600085 pbc="T T T" -Ga 4.73425232 9.77034167 14.14042984 T 1 0.00619500 0.01982500 -0.00039100 0.00619500 0.01982500 -0.00039100 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.26758087 5.70017857 12.73028286 T 1 -0.11559900 0.11484100 0.24306100 -0.11559900 0.11484100 0.24306100 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.66303113 11.51777727 12.63545894 T 1 -0.00235100 0.01397600 -0.00918400 -0.00235100 0.01397600 -0.00918400 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 5.16923416 3.86682862 13.71165728 T 1 0.29109000 0.20731200 0.05893800 0.29109000 0.20731200 0.05893800 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.36494263 2.81517257 12.76915246 T 1 0.03428500 0.01779100 -0.01864100 0.03428500 0.01779100 -0.01864100 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04494710 1.04861312 14.07018003 T 1 -0.00702000 0.03702500 -0.01105100 -0.00702000 0.03702500 -0.01105100 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.88712749 6.78593606 14.71791104 T 1 0.24610900 0.00130600 -0.00398200 0.24610900 0.00130600 -0.00398200 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.16268167 8.59699797 12.93911015 T 1 0.03990500 0.02743500 0.00445100 0.03990500 0.02743500 0.00445100 -Ga 0.27071857 9.58433441 14.08989688 T 1 0.06950500 0.07133000 0.01234700 0.06950500 0.07133000 0.01234700 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.64981645 5.77621847 12.96796318 T 1 0.01938900 0.00105900 0.01061400 0.01938900 0.00105900 0.01061400 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32579304 0.02047166 12.63905219 T 1 -0.00905900 0.03429600 0.00214600 -0.00905900 0.03429600 0.00214600 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.33306412 3.64737068 13.64791996 T 1 0.01702000 0.00724400 0.00845900 0.01702000 0.00724400 0.00845900 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.67297244 2.85992143 12.79393137 T 1 -0.01702400 -0.00529900 -0.00774700 -0.01702400 -0.00529900 -0.00774700 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.34067278 0.93621792 14.04966816 T 1 0.00751900 0.00342300 -0.00379100 0.00751900 0.00342300 -0.00379100 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.07673849 6.71381093 14.05578205 T 1 -0.01198500 0.06325900 0.06445300 -0.01198500 0.06325900 0.06445300 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.60766378 8.63087915 12.70704113 T 1 0.01387300 -0.00043400 0.00457900 0.01387300 -0.00043400 0.00457900 -H 6.19173948 5.27052263 14.43870664 T 2 -0.92516300 -1.32433500 -0.09484300 -0.92516300 -1.32433500 -0.09484300 -H 4.00570632 6.16032852 17.32326269 T 2 0.01165000 0.03392700 -0.01542500 0.01165000 0.03392700 -0.01542500 -O 4.36968899 6.55859948 16.52210848 T 2 0.05071300 0.02664400 -0.06693600 0.05071300 0.02664400 -0.06693600 -C 7.25503345 6.99862475 14.47545245 T 2 0.51998800 0.72367200 -0.13650400 0.51998800 0.72367200 -0.13650400 -H 7.58357674 6.57466931 15.46377911 T 2 -0.11277100 -0.04007500 -0.11875300 -0.11277100 -0.04007500 -0.11875300 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-419.53192564 energy=-419.53192564 pbc="T T T" -Ga 4.73297467 9.76781035 14.14050754 T 1 0.00822200 0.01163100 0.00396000 0.00822200 0.01163100 0.00396000 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.28751549 5.67688587 12.68267691 T 1 -0.00278100 -0.01134100 0.00431400 -0.00278100 -0.01134100 0.00431400 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.66263736 11.51398561 12.63771315 T 1 -0.00259200 0.00169700 0.00251800 -0.00259200 0.00169700 0.00251800 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 5.11626408 3.82953159 13.70258720 T 1 0.02467300 0.01935600 0.00788000 0.02467300 0.01935600 0.00788000 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.35791890 2.81183006 12.77284665 T 1 -0.00181300 0.00064500 0.00124000 -0.00181300 0.00064500 0.00124000 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04579349 1.04193154 14.07176499 T 1 -0.00082800 0.00667400 -0.00105800 -0.00082800 0.00667400 -0.00105800 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.84231975 6.78583185 14.71713212 T 1 0.01443900 0.00061900 -0.00761800 0.01443900 0.00061900 -0.00761800 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.15690318 8.59285615 12.93716521 T 1 0.00860900 -0.00043600 0.00184100 0.00860900 -0.00043600 0.00184100 -Ga 0.26003185 9.57269554 14.08759447 T 1 0.00909400 0.00585500 0.01069100 0.00909400 0.00585500 0.01069100 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.64733052 5.77492615 12.96670802 T 1 0.00221500 -0.00034500 0.00226100 0.00221500 -0.00034500 0.00226100 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32800683 0.01497770 12.63806145 T 1 0.00084100 0.00641100 -0.00221200 0.00084100 0.00641100 -0.00221200 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.33016967 3.64624265 13.64626196 T 1 0.00285000 -0.00145100 -0.00421000 0.00285000 -0.00145100 -0.00421000 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.67557194 2.85980293 12.79462438 T 1 0.00063800 0.00062500 -0.00200900 0.00063800 0.00062500 -0.00200900 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.33813823 0.93777602 14.05060555 T 1 -0.00324500 0.00727000 0.00071900 -0.00324500 0.00727000 0.00071900 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.07816442 6.70253919 14.04213953 T 1 -0.00830200 0.00351200 -0.00365300 -0.00830200 0.00351200 -0.00365300 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.60548505 8.63042938 12.70493779 T 1 0.00395000 0.00093100 -0.00347000 0.00395000 0.00093100 -0.00347000 -H 6.36534830 5.51467988 14.45902192 T 2 -0.02241200 -0.02402800 -0.01295500 -0.02241200 -0.02402800 -0.01295500 -H 4.00202620 6.15779315 17.33035323 T 2 -0.00462800 0.02261800 0.01757400 -0.00462800 0.02261800 0.01757400 -O 4.36375816 6.55442882 16.52813517 T 2 0.01505900 0.00754100 -0.02609800 0.01505900 0.00754100 -0.02609800 -C 7.16010522 6.87033826 14.50048392 T 2 -0.00304400 0.00660800 -0.00126700 -0.00304400 0.00660800 -0.00126700 -H 7.60664529 6.58833638 15.48924545 T 2 0.00774400 0.01332700 0.00993600 0.00774400 0.01332700 0.00993600 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.10337495 energy=-420.10337495 pbc="T T T" -Ga 4.70505210 9.73556932 14.13971182 T 1 -0.02069200 -0.02031700 -0.00126300 -0.02069200 -0.02031700 -0.00126300 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.29998156 5.68186807 12.66119442 T 1 0.02389500 0.01622700 -0.04286000 0.02389500 0.01622700 -0.04286000 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.64976208 11.48530030 12.64530318 T 1 -0.00685600 -0.02065900 0.01290100 -0.00685600 -0.02065900 0.01290100 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.99811927 3.69871099 13.66834859 T 1 -0.12786300 -0.12845400 -0.03205000 -0.12786300 -0.12845400 -0.03205000 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.34169659 2.81790830 12.77514110 T 1 -0.01607400 0.00139000 0.00237600 -0.01607400 0.00139000 0.00237600 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.03839860 1.00604660 14.07334695 T 1 -0.00268500 -0.03172200 0.00345800 -0.00268500 -0.03172200 0.00345800 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.80934724 6.77135924 14.69314101 T 1 -0.04513700 0.00695000 -0.02339200 -0.04513700 0.00695000 -0.02339200 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.14769493 8.60083317 12.94169645 T 1 -0.01051100 -0.00993100 0.00465300 -0.01051100 -0.00993100 0.00465300 -Ga 0.27129987 9.57514077 14.07596592 T 1 0.01617000 0.00649600 -0.01123300 0.01617000 0.00649600 -0.01123300 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.66055200 5.74647453 12.97582897 T 1 0.01143400 -0.02374300 0.00849600 0.01143400 -0.02374300 0.00849600 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.33332698 0.00977371 12.63442530 T 1 0.00639900 -0.00846800 -0.00550100 0.00639900 -0.00846800 -0.00550100 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.31461832 3.64948078 13.64605620 T 1 -0.01129700 0.00283200 -0.00174000 -0.01129700 0.00283200 -0.00174000 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.65284451 2.82939729 12.78215339 T 1 -0.02243600 -0.02364100 -0.01582100 -0.02243600 -0.02364100 -0.01582100 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.31532458 0.94302326 14.05401849 T 1 -0.01784900 0.00992900 0.00690800 -0.01784900 0.00992900 0.00690800 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.12378077 6.67815746 14.03153956 T 1 0.03575500 -0.03606000 -0.02456600 0.03575500 -0.03606000 -0.02456600 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.60306220 8.60680372 12.69562711 T 1 0.00308700 -0.01470500 -0.01203200 0.00308700 -0.01470500 -0.01203200 -H 6.66142780 5.78676256 14.68852694 T 2 0.27360600 0.28294200 0.20644000 0.27360600 0.28294200 0.20644000 -H 3.99589766 6.15186318 17.32495871 T 2 -0.00805600 0.01853000 0.00816600 -0.00805600 0.01853000 0.00816600 -O 4.36415965 6.49645598 16.50189983 T 2 0.01188000 -0.01963400 -0.04109800 0.01188000 -0.01963400 -0.04109800 -C 7.13973204 6.83473685 14.57084422 T 2 -0.04568000 -0.06300100 0.08032500 -0.04568000 -0.06300100 0.08032500 -H 7.68340697 6.87675476 15.54859297 T 2 0.08439600 0.25641300 0.06366500 0.08439600 0.25641300 0.06366500 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.40723624 energy=-420.40723624 pbc="T T T" -Ga 4.69259320 9.70292148 14.14242042 T 1 0.00235000 -0.01639300 -0.00016900 0.00235000 -0.01639300 -0.00016900 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.26446633 5.70090246 12.70064468 T 1 -0.01456500 0.01830400 0.01288000 -0.01456500 0.01830400 0.01288000 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63461815 11.45520988 12.65197239 T 1 -0.00817600 -0.01061700 0.00459000 -0.00817600 -0.01061700 0.00459000 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97672910 3.65746806 13.65549112 T 1 -0.00759300 -0.01604400 -0.00632700 -0.00759300 -0.01604400 -0.00632700 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.33609970 2.83299803 12.77242912 T 1 -0.00098200 0.00933800 -0.00177700 -0.00098200 0.00933800 -0.00177700 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.03059260 0.98191390 14.07080027 T 1 -0.00272000 -0.00970500 0.00010600 -0.00272000 -0.00970500 0.00010600 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.88038514 6.70682523 14.65016200 T 1 0.02684500 -0.02880300 -0.01726400 0.02684500 -0.02880300 -0.01726400 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.16720410 8.61397334 12.94448878 T 1 0.00990500 0.00222000 0.00165900 0.00990500 0.00222000 0.00165900 -Ga 0.34510756 9.59315686 14.07019936 T 1 0.03910500 0.01358200 -0.00534500 0.03910500 0.01358200 -0.00534500 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.66352896 5.70305769 12.98945418 T 1 0.00750800 -0.01453000 -0.00055400 0.00750800 -0.01453000 -0.00055400 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.33262000 0.01577628 12.62725812 T 1 0.00037900 0.00426600 -0.00662900 0.00037900 0.00426600 -0.00662900 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.31488352 3.65729814 13.65124817 T 1 0.00419300 0.00502700 0.00253500 0.00419300 0.00502700 0.00253500 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63991569 2.79819670 12.78022605 T 1 -0.00389800 -0.01125500 0.00117600 -0.00389800 -0.01125500 0.00117600 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28625495 0.94775918 14.05658418 T 1 -0.01435200 0.00197700 0.00198300 -0.01435200 0.00197700 0.00198300 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.15101040 6.66290276 14.05198616 T 1 0.01198500 -0.00683600 0.00757600 0.01198500 -0.00683600 0.00757600 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.61493392 8.56973248 12.68167292 T 1 0.00887400 -0.01407700 -0.00625500 0.00887400 -0.01407700 -0.00625500 -H 6.95421627 5.91130382 15.00797305 T 2 0.14968300 0.06428100 0.15203100 0.14968300 0.06428100 0.15203100 -H 3.99894891 6.13509907 17.28019809 T 2 -0.01109000 0.00527400 0.01108500 -0.01109000 0.00527400 0.01108500 -O 4.40051256 6.41301243 16.44799542 T 2 0.03794500 -0.01459300 -0.05748400 0.03794500 -0.01459300 -0.05748400 -C 7.22940609 6.93633413 14.63746725 T 2 0.03843100 0.04207200 0.01691500 0.03843100 0.04207200 0.01691500 -H 7.69967645 7.40692501 15.53601135 T 2 0.00969900 0.26392600 0.00532900 0.00969900 0.26392600 0.00532900 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-420.64937434 energy=-420.64937434 pbc="T T T" -Ga 4.70160761 9.68928176 14.13327700 T 1 -0.00148100 -0.00103400 -0.00219700 -0.00148100 -0.00103400 -0.00219700 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.22531285 5.75345173 12.75355864 T 1 -0.01318200 0.01847100 0.01869500 -0.01318200 0.01847100 0.01869500 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.62949317 11.43672272 12.65627975 T 1 -0.00168900 -0.00466200 0.00153400 -0.00168900 -0.00466200 0.00153400 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 4.97349260 3.66145462 13.65366335 T 1 0.00041900 0.00160500 0.00100100 0.00041900 0.00160500 0.00100100 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.33753526 2.86661775 12.76703039 T 1 0.00113100 0.01227700 -0.00230700 0.00113100 0.01227700 -0.00230700 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 5.04005642 0.97895202 14.06870040 T 1 0.00407900 0.00124000 0.00163200 0.00407900 0.00124000 0.00163200 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 4.93629539 6.66578611 14.61560841 T 1 0.01975100 -0.01175700 -0.00658400 0.01975100 -0.01175700 -0.00658400 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.22341967 8.65228625 12.94408874 T 1 0.01870400 0.00830800 0.00111400 0.01870400 0.00830800 0.00111400 -Ga 0.47794364 9.62888609 14.09184037 T 1 0.04805500 0.01143300 0.01259600 0.04805500 0.01143300 0.01259600 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 2.68191705 5.65974884 13.00860574 T 1 0.00844500 -0.01369800 0.00755700 0.00844500 -0.01369800 0.00755700 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 7.32875741 0.03585556 12.61801392 T 1 -0.00267400 0.00497900 -0.00378600 -0.00267400 0.00497900 -0.00378600 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.32656537 3.67232307 13.65669150 T 1 0.00428400 0.00608800 0.00387100 0.00428400 0.00608800 0.00387100 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63874495 2.77682857 12.78374831 T 1 0.00002400 -0.00456200 -0.00055300 0.00002400 -0.00456200 -0.00055300 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.25090305 0.95952651 14.05750349 T 1 -0.01013900 0.00422800 0.00162500 -0.01013900 0.00422800 0.00162500 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 0.20092256 6.67725172 14.05181630 T 1 0.01330500 0.00611200 0.00175300 0.01330500 0.00611200 0.00175300 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sc 2.64181859 8.53392962 12.66442038 T 1 0.00904400 -0.00831300 -0.00540800 0.00904400 -0.00831300 -0.00540800 -H 7.25742692 6.13354807 15.30479394 T 2 0.09516500 0.07397900 0.08546400 0.09516500 0.07397900 0.08546400 -H 4.01173914 6.11054431 17.22482561 T 2 0.00312200 0.00917000 -0.01286000 0.00312200 0.00917000 -0.01286000 -O 4.48656157 6.36259395 16.42264598 T 2 0.03647400 -0.00657100 -0.01778500 0.03647400 -0.00657100 -0.01778500 -C 7.31393933 7.02168558 14.63725046 T 2 0.02615200 0.02519000 -0.00233500 0.02615200 0.02519000 -0.00233500 -H 7.55961721 7.89135245 15.30254622 T 2 -0.05216100 0.16210300 -0.06979900 -0.05216100 0.16210300 -0.06979900 -69 -Lattice="9.392830848693848 0.0 5.751450061854449e-16 -7.044058867660362e-16 11.50382137298584 7.044058867660362e-16 0.0 0.0 32.5377197265625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-420.77488024 energy=-420.77488024 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-420.78153314 pbc="T T T" -Ga 4.66218580 9.71156878 14.13323521 T 1 0.00340200 -0.00144400 -0.00369200 0.00340200 -0.00144400 -0.00369200 0.00000000 -Ga 4.97997267 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.07705600 0.05879900 0.15352900 0.00000000 -Ga 4.97997267 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.00871800 0.03504500 0.03740800 0.00000000 -Ga 4.97997267 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01024800 -0.15287500 -0.66008200 0.00000000 -Ga 2.63176496 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.02475000 0.07657800 -0.07946200 0.00000000 -Ga 2.63176496 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00463400 0.08637200 -0.01432000 0.00000000 -Ga 7.32818038 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00870700 -0.04515000 -0.14844200 0.00000000 -Ga 7.18634412 5.84881729 12.82069994 T 1 -0.01069100 0.01031900 -0.01490300 -0.01069100 0.01031900 -0.01490300 0.00000000 -Ir 7.32818038 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00044500 0.11235200 2.27768600 0.00000000 -Ir 2.63299102 11.41938228 12.66298753 T 1 0.00624200 -0.00288200 -0.01409000 0.00624200 -0.00288200 -0.01409000 0.00000000 -Ir 7.32818038 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.01402400 -0.16100300 -0.59219900 0.00000000 -Ir 7.32818038 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00732700 0.10060700 -0.27086100 0.00000000 -Ir 4.97997267 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.30454400 0.16382100 -0.31074100 0.00000000 -Ir 4.97997267 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01566800 -0.04213000 -0.20161700 0.00000000 -Ir 4.97997267 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00582400 -0.07076100 0.44943700 0.00000000 -Ir 4.94261306 3.70548948 13.65989512 T 1 0.01023000 -0.01076500 0.00532200 0.01023000 -0.01076500 0.00532200 0.00000000 -Sc 7.32818038 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00025900 0.28799400 -0.65758300 0.00000000 -Sc 2.63176496 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00430400 -0.36498900 0.08449000 0.00000000 -Sc 7.33455789 2.94339060 12.75647276 T 1 0.00059700 0.00825600 0.01466800 0.00059700 0.00825600 0.01466800 0.00000000 -Sc 7.32818038 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.04325900 0.09077100 0.38586900 0.00000000 -Sc 4.97997267 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01345800 -0.10937000 0.31238500 0.00000000 -Sc 4.97997267 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00129700 -0.11051000 -1.18588700 0.00000000 -Sc 5.07165056 1.00256001 14.06788503 T 1 0.00533900 0.00619400 0.00673000 0.00533900 0.00619400 0.00673000 0.00000000 -Sc 4.97997267 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.22069700 0.18576600 -0.10268100 0.00000000 -Sc 4.97997267 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.05024800 -0.09962900 -0.02799900 0.00000000 -Sc 4.97997267 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.00178400 0.11398700 -0.09177400 0.00000000 -Sc 4.97997267 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01252700 -0.15077100 -0.06630200 0.00000000 -Sc 4.98194280 6.66888313 14.61707357 T 1 0.00090200 0.01187600 0.01763000 0.00090200 0.01187600 0.01763000 0.00000000 -Sc 7.32818038 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 -0.00429600 0.13146400 -0.10958800 0.00000000 -Sc 7.32818038 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.01073000 -0.23104900 0.00795300 0.00000000 -Sc 7.32818038 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 -0.00268900 0.45584600 0.20686400 0.00000000 -Sc 7.32205732 8.76137306 12.91899469 T 1 -0.00553000 -0.00520900 0.00326200 -0.00553000 -0.00520900 0.00326200 0.00000000 -Ga 0.70967731 9.72332904 14.16671964 T 1 0.01823900 -0.00193700 0.00615700 0.01823900 -0.00193700 0.00615700 0.00000000 -Ga 0.28355701 1.94061145 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.08686200 0.06345600 0.10092100 0.00000000 -Ga 0.28355701 5.77521822 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.01499900 0.02648100 -0.01772600 0.00000000 -Ga 0.28355701 9.60982522 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01517800 -0.15161300 -0.64513100 0.00000000 -Ga 7.32818038 9.60982522 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.02601900 -0.09488800 0.31011200 0.00000000 -Ga 7.32818038 1.94061145 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00392700 0.14463000 0.07532400 0.00000000 -Ga 2.63176496 5.77521822 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00802000 -0.05370900 -0.15217700 0.00000000 -Ga 2.69836069 5.60450989 13.11641767 T 1 -0.00839000 -0.02561600 -0.00612900 -0.00839000 -0.02561600 -0.00612900 0.00000000 -Ir 2.63176496 0.02330741 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00630700 0.13658200 2.30194500 0.00000000 -Ir 7.32775918 0.10782763 12.60160480 T 1 -0.00412600 -0.01152400 -0.01576300 -0.00412600 -0.01152400 -0.01576300 0.00000000 -Ir 2.63176496 3.85791454 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00878600 -0.22211200 -0.33833200 0.00000000 -Ir 2.63176496 7.69252190 7.31800968 F 0 0.00000000 0.00000000 0.00000000 0.00912200 0.09972900 -0.27831100 0.00000000 -Ir 0.28355701 7.69252190 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.20108700 0.07917100 0.07160300 0.00000000 -Ir 0.28355701 0.02330741 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01512100 -0.04106100 -0.16592200 0.00000000 -Ir 0.28355701 3.85791454 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.01168300 -0.07514700 0.42887400 0.00000000 -Ir 0.34990786 3.71544638 13.66640453 T 1 -0.00111400 -0.00766800 -0.00839100 -0.00111400 -0.00766800 -0.00839100 0.00000000 -Sc 2.63176496 10.56847724 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00350500 0.26342900 -0.61274900 0.00000000 -Sc 7.32818038 2.89926299 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00424900 -0.38306900 0.06701200 0.00000000 -Sc 2.63515834 2.75623123 12.78195274 T 1 0.00194300 0.01511400 0.00382800 0.00194300 0.01511400 0.00382800 0.00000000 -Sc 2.63176496 6.73387012 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.07886600 -0.28265400 0.26454800 0.00000000 -Sc 0.28355701 8.65117368 8.67374832 F 0 0.00000000 0.00000000 0.00000000 0.01082000 -0.06144800 0.15732700 0.00000000 -Sc 0.28355701 0.98195895 5.96227200 F 0 0.00000000 0.00000000 0.00000000 -0.00211600 -0.09534000 -1.18827900 0.00000000 -Sc 0.17852090 1.00102635 14.06284674 T 1 -0.00044800 0.00412200 0.00764800 -0.00044800 0.00412200 0.00764800 0.00000000 -Sc 0.28355701 4.81656650 11.38522465 F 0 0.00000000 0.00000000 0.00000000 0.04687000 0.23639800 0.01193100 0.00000000 -Sc 0.28355701 10.56847724 11.38522465 F 0 0.00000000 0.00000000 0.00000000 -0.03007200 -0.07077700 0.13872300 0.00000000 -Sc 0.28355701 2.89926299 8.67374832 F 0 0.00000000 0.00000000 0.00000000 -0.00550100 0.11834800 -0.09615000 0.00000000 -Sc 0.28355701 6.73387012 5.96227200 F 0 0.00000000 0.00000000 0.00000000 0.00658400 -0.15978800 -0.05589300 0.00000000 -Sc 0.24729973 6.78544057 14.02862726 T 1 -0.01249700 0.00856300 -0.01017300 -0.01249700 0.00856300 -0.01017300 0.00000000 -Sc 2.63176496 0.98195895 10.02948696 F 0 0.00000000 0.00000000 0.00000000 0.00621700 -0.11483900 0.07715800 0.00000000 -Sc 2.63176496 4.81656650 7.31800968 F 0 0.00000000 0.00000000 0.00000000 -0.00571800 -0.19163500 0.02364000 0.00000000 -Sc 2.63176496 8.65117368 4.60653336 F 0 0.00000000 0.00000000 0.00000000 0.00356300 0.44161600 0.19721900 0.00000000 -Sc 2.67475769 8.48158255 12.63658988 T 1 -0.00846500 -0.00884000 -0.00664100 -0.00846500 -0.00884000 -0.00664100 0.00000000 -H 7.52307142 6.52203202 15.48486990 T 2 0.00733000 0.00461300 0.00055000 0.00733000 0.00461300 0.00055000 0.00000000 -H 4.30510645 5.98416353 17.25727452 T 2 0.00347100 0.02761800 -0.01394300 0.00347100 0.02761800 -0.01394300 0.00000000 -O 4.70051724 6.35621005 16.45794807 T 2 -0.00648700 -0.02054100 -0.02252700 -0.00648700 -0.02054100 -0.02252700 0.00000000 -C 7.40344344 7.20148523 14.61475589 T 2 0.00271300 0.00207500 -0.02136800 0.00271300 0.00207500 -0.02136800 0.00000000 -H 7.09530517 8.19220060 15.06527539 T 2 -0.00334100 0.02475400 0.00007100 -0.00334100 0.02475400 0.00007100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz deleted file mode 100644 index 7daf6ef3f..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_2_10414_20_122-4.xyz +++ /dev/null @@ -1,380 +0,0 @@ -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-138.22163402 energy=-138.22163402 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-138.24113135 pbc="T T T" -Pt 8.97505825 5.81462736 14.19177325 T 1 0.00930100 0.01274300 0.00496600 0.00930100 0.01274300 0.00496600 0.00000000 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.38705400 0.19804400 0.25828500 0.00000000 -Pt 10.42170423 0.14478908 10.98050255 T 1 -0.00629700 -0.02529700 0.02173300 -0.00629700 -0.02529700 0.02173300 0.00000000 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 -0.22629400 -0.11646300 0.30653700 0.00000000 -Rb 12.08861814 5.14109131 12.60907891 T 1 0.00997700 -0.01073100 0.00280600 0.00997700 -0.01073100 0.00280600 0.00000000 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.01262000 0.29369900 0.24135700 0.00000000 -Rb 8.60091888 3.10950793 11.11051811 T 1 -0.00454200 0.00477800 0.00384600 -0.00454200 0.00477800 0.00384600 0.00000000 -Rb 0.60697554 0.22358901 13.84913310 T 1 -0.01285000 0.00557500 0.00446900 -0.01285000 0.00557500 0.00446900 0.00000000 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.26668400 -0.01427700 0.05296400 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.25988000 0.53916500 -0.09608600 0.00000000 -S 1.68865096 3.74208753 15.08540548 T 1 -0.03461100 -0.00457500 0.01204200 -0.03461100 -0.00457500 0.01204200 0.00000000 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.05177000 0.23906000 -0.54175100 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 -0.34915700 -0.54738000 -0.36301800 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 -0.35016100 -0.55689200 0.11467800 0.00000000 -S 10.28443458 7.75891701 14.22349929 T 1 0.00572400 0.01012000 -0.02036900 0.00572400 0.01012000 -0.02036900 0.00000000 -Pt 2.55169953 5.68160790 14.22961553 T 1 0.02305800 0.01848400 -0.00677300 0.02305800 0.01848400 -0.00677300 0.00000000 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.39640900 0.17563700 0.28282100 0.00000000 -Pt 3.83690106 0.14109339 11.07501261 T 1 -0.01109000 -0.02815300 0.01117900 -0.01109000 -0.02815300 0.01117900 0.00000000 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 -0.20942800 -0.07681600 0.31170600 0.00000000 -Rb 5.58001171 5.21692415 12.49483500 T 1 0.00224400 -0.00147100 -0.00030600 0.00224400 -0.00147100 -0.00030600 0.00000000 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.02590800 0.29186600 0.24404900 0.00000000 -Rb 2.01027306 3.14101588 11.17969146 T 1 -0.00698000 0.00006800 0.00061900 -0.00698000 0.00006800 0.00061900 0.00000000 -Rb 7.06973807 0.57030371 14.01869512 T 1 0.00083500 -0.00064200 -0.00008700 0.00083500 -0.00064200 -0.00008700 0.00000000 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.24463800 -0.00587500 0.03441700 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.15913600 0.55117700 -0.10507800 0.00000000 -S 8.19257262 3.96018421 15.21093903 T 1 -0.01121100 -0.01485600 -0.00437600 -0.01121100 -0.01485600 -0.00437600 0.00000000 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.04875400 0.22980600 -0.45638700 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 -0.33792300 -0.54063600 -0.36452500 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 -0.41067000 -0.61943000 0.03460100 0.00000000 -S 3.75835263 7.71160516 14.31264904 T 1 -0.00076000 -0.01337800 -0.01175700 -0.00076000 -0.01337800 -0.01175700 0.00000000 -C 6.49701757 4.19062938 15.88619312 T 2 0.02242700 0.00237600 0.02084900 0.02242700 0.00237600 0.02084900 0.00000000 -H 6.17302961 5.24078836 15.78297207 T 2 -0.00153900 -0.01151900 0.01965200 -0.00153900 -0.01151900 0.01965200 0.00000000 -H 6.52793021 3.92236798 16.96047979 T 2 -0.00322800 -0.00877100 0.00625900 -0.00322800 -0.00877100 0.00625900 0.00000000 -H 4.67735167 3.58903766 15.36922907 T 2 0.01059400 0.02091300 0.01026200 0.01059400 0.02091300 0.01026200 0.00000000 -O 5.59727170 3.30767175 15.16942532 T 2 0.00719400 0.00906900 -0.01027100 0.00719400 0.00906900 -0.01027100 0.00000000 -H 2.62145745 2.79382824 14.78618030 T 2 0.03253700 -0.00541700 -0.01931500 0.03253700 -0.00541700 -0.01931500 0.00000000 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-138.12485281 energy=-138.12485281 pbc="T T T" -Pt 9.16725692 5.78576993 14.17048008 T 1 -0.00552300 -0.04932800 -0.01447400 -0.00552300 -0.04932800 -0.01447400 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.41257006 0.16057261 10.98077324 T 1 0.00015700 0.00474400 0.00028200 0.00015700 0.00474400 0.00028200 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.14444739 5.20160853 12.51749801 T 1 0.01051400 -0.00843100 -0.00551000 0.01051400 -0.00843100 -0.00551000 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.57846888 3.12559048 11.12168348 T 1 0.01099500 0.00277400 -0.00732100 0.01099500 0.00277400 -0.00732100 -Rb 0.52596327 0.36051987 14.03187985 T 1 0.00359500 -0.01521200 -0.03597700 0.00359500 -0.01521200 -0.03597700 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.56834560 3.88994187 15.23454104 T 1 0.01523500 -0.00415700 -0.00097300 0.01523500 -0.00415700 -0.00097300 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.29899274 7.83019285 14.22913112 T 1 -0.00155900 -0.05880000 -0.01982900 -0.00155900 -0.05880000 -0.01982900 -Pt 2.42302442 5.78655671 14.28018517 T 1 0.03221400 -0.00221000 0.01365000 0.03221400 -0.00221000 0.01365000 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.82527287 0.14914694 11.07749940 T 1 0.00489300 -0.00199200 0.00220300 0.00489300 -0.00199200 0.00220300 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.54519437 5.07327995 12.92068832 T 1 0.01477800 0.06381800 -0.10656400 0.01477800 0.06381800 -0.10656400 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.02160845 3.12972553 11.20156335 T 1 -0.00289900 0.00026300 -0.01109900 -0.00289900 0.00026300 -0.01109900 -Rb 7.06299026 0.48825991 14.06316797 T 1 0.07547200 -0.02687700 -0.08659200 0.07547200 -0.02687700 -0.08659200 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.61672930 3.76697967 15.03576189 T 1 -0.01817000 -0.00623400 0.06018000 -0.01817000 -0.00623400 0.06018000 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.66832053 7.78819598 14.33460736 T 1 0.02917200 -0.00151900 0.00086500 0.02917200 -0.00151900 0.00086500 -C 7.15836524 3.94597271 16.12043127 T 2 -0.07701300 -0.02953300 0.02265800 -0.07701300 -0.02953300 0.02265800 -H 6.77298031 4.97945645 16.07719445 T 2 -0.03899100 -0.00759700 0.02874400 -0.03899100 -0.00759700 0.02874400 -H 7.49598808 3.72891164 17.15284990 T 2 -0.11560900 -0.06466300 0.01540800 -0.11560900 -0.06466300 0.01540800 -H 5.34157495 3.11885021 16.27264746 T 2 0.03631100 0.04786100 0.00657000 0.03631100 0.04786100 0.00657000 -O 6.12506909 3.00074460 15.69817512 T 2 0.05515500 -0.01349000 0.02691400 0.05515500 -0.01349000 0.02691400 -H 2.62335844 3.03707130 15.10227685 T 2 -0.00377400 -0.02612400 -0.01971600 -0.00377400 -0.02612400 -0.01971600 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.09067111 energy=-137.09067111 pbc="T T T" -Pt 9.20102754 5.94129302 14.23259937 T 1 0.09307700 -0.06770000 -0.09511300 0.09307700 -0.06770000 -0.09511300 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.41520157 0.16662744 10.98590838 T 1 -0.00855600 0.02353300 -0.02024500 -0.00855600 0.02353300 -0.02024500 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.10807012 5.22636226 12.53867937 T 1 0.01937000 0.00066500 -0.03035500 0.01937000 0.00066500 -0.03035500 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.54734675 3.11512365 11.14334378 T 1 0.00966500 -0.00256200 -0.01801000 0.00966500 -0.00256200 -0.01801000 -Rb 0.50993494 0.40300178 14.13753771 T 1 -0.01748100 -0.01208000 -0.04802000 -0.01748100 -0.01208000 -0.04802000 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.52658514 3.89415912 15.24507458 T 1 0.01199000 0.00147900 0.02024000 0.01199000 0.00147900 0.02024000 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.28939074 7.99114337 14.27352409 T 1 -0.04217400 -0.03054300 -0.00712400 -0.04217400 -0.03054300 -0.00712400 -Pt 2.33792128 5.79730293 14.27175507 T 1 0.04886900 0.00267500 0.05833100 0.04886900 0.00267500 0.05833100 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.81140902 0.15641283 11.08217200 T 1 -0.01023300 -0.01027700 -0.00564900 -0.01023300 -0.01027700 -0.00564900 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.49984303 4.86387209 13.27949567 T 1 0.00496100 0.14119300 -0.20877100 0.00496100 0.14119300 -0.20877100 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.02595875 3.12993548 11.23556762 T 1 -0.01125800 0.00180000 -0.03365500 -0.01125800 0.00180000 -0.03365500 -Rb 6.84272617 0.56457535 14.32961549 T 1 0.13250400 -0.11307600 -0.18480100 0.13250400 -0.11307600 -0.18480100 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.68279957 3.80168741 14.84444574 T 1 -0.15321700 0.01038000 0.13679000 -0.15321700 0.01038000 0.13679000 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.57529655 7.79120433 14.33810786 T 1 0.07259100 0.04084500 0.03290100 0.07259100 0.04084500 0.03290100 -C 7.44606210 4.05977440 16.05263830 T 2 -0.88038500 -0.61005000 -0.09109200 -0.88038500 -0.61005000 -0.09109200 -H 6.88858555 4.99225051 15.99379257 T 2 0.02610100 0.25251200 0.07856700 0.02610100 0.25251200 0.07856700 -H 7.82528700 3.85050439 17.07205272 T 2 -0.55344900 -0.36881000 -0.09832500 -0.55344900 -0.36881000 -0.09832500 -H 5.25568022 3.01479813 16.29161082 T 2 0.47495900 0.28229600 0.05786900 0.47495900 0.28229600 0.05786900 -O 5.98279268 2.97839366 15.62617376 T 2 0.87376600 0.32632400 0.36056900 0.87376600 0.32632400 0.36056900 -H 2.63809465 3.10990291 15.16578378 T 2 -0.02872100 -0.05107400 -0.00677300 -0.02872100 -0.05107400 -0.00677300 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-136.61876311 energy=-136.61876311 pbc="T T T" -Pt 9.17107912 5.96460450 14.26445121 T 1 0.00131900 -0.00181000 0.00188200 0.00131900 -0.00181000 0.00188200 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.41878208 0.15802373 10.99226836 T 1 -0.00117600 0.00014700 -0.00407400 -0.00117600 0.00014700 -0.00407400 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.10141575 5.22688996 12.54964602 T 1 -0.00037300 0.00074400 0.00089500 -0.00037300 0.00074400 0.00089500 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.54342292 3.11612804 11.14924713 T 1 -0.00051600 -0.00013800 0.00086700 -0.00051600 -0.00013800 0.00086700 -Rb 0.51606110 0.40668511 14.15433572 T 1 0.00052900 -0.00043900 0.00185500 0.00052900 -0.00043900 0.00185500 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.52342478 3.89481547 15.23854656 T 1 -0.00219200 -0.00017500 0.00307800 -0.00219200 -0.00017500 0.00307800 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.30368188 7.99962003 14.27755590 T 1 0.00189300 -0.00111100 -0.00026000 0.00189300 -0.00111100 -0.00026000 -Pt 2.32268986 5.79459442 14.25348456 T 1 0.00080500 0.00020400 0.00081000 0.00080500 0.00020400 0.00081000 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.81400974 0.16015115 11.08394821 T 1 0.00062100 0.00158200 0.00070100 0.00062100 0.00158200 0.00070100 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.49775939 4.81622912 13.35034249 T 1 0.00082200 -0.00255400 0.00479200 0.00082200 -0.00255400 0.00479200 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.03012059 3.12926618 11.24695901 T 1 0.00002900 0.00033800 0.00070300 0.00002900 0.00033800 0.00070300 -Rb 6.79957755 0.60080262 14.39236437 T 1 0.00438200 -0.00323400 0.00240200 0.00438200 -0.00323400 0.00240200 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.73606497 3.79827301 14.79611728 T 1 0.00889800 -0.00694100 -0.00743800 0.00889800 -0.00694100 -0.00743800 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.55054255 7.77882100 14.32546918 T 1 0.00143100 0.00210500 -0.00167400 0.00143100 0.00210500 -0.00167400 -C 7.74961022 4.26529627 16.08518621 T 2 0.01173200 0.00298600 0.00338600 0.01173200 0.00298600 0.00338600 -H 6.88004199 4.90682198 15.97022002 T 2 -0.00291300 -0.00698500 0.00874100 -0.00291300 -0.00698500 0.00874100 -H 8.01622358 3.97412998 17.10822014 T 2 0.02064200 -0.00118500 0.00631200 0.02064200 -0.00118500 0.00631200 -H 5.09110486 2.91759580 16.27533139 T 2 0.00048300 -0.00559100 -0.00117300 0.00048300 -0.00559100 -0.00117300 -O 5.68422788 2.86319574 15.50369290 T 2 -0.01206100 -0.00309200 0.00185900 -0.01206100 -0.00309200 0.00185900 -H 2.64884253 3.12752653 15.16909949 T 2 0.00262000 -0.00352900 0.00406900 0.00262000 -0.00352900 0.00406900 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-136.77629253 energy=-136.77629253 pbc="T T T" -Pt 9.10510180 5.92696957 14.31002828 T 1 -0.10943400 -0.06392400 0.06459000 -0.10943400 -0.06392400 0.06459000 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.41245134 0.15539760 11.00736776 T 1 -0.01327300 -0.00047000 0.02946400 -0.01327300 -0.00047000 0.02946400 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.08538324 5.22792386 12.57235476 T 1 -0.02483000 0.00026700 0.03837900 -0.02483000 0.00026700 0.03837900 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.53909683 3.12131929 11.16514972 T 1 -0.00636300 0.00766700 0.02520100 -0.00636300 0.00766700 0.02520100 -Rb 0.51430016 0.40474593 14.16893693 T 1 -0.00544000 -0.00499700 0.02662100 -0.00544000 -0.00499700 0.02662100 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.52435600 3.88875499 15.23510084 T 1 -0.00068900 -0.01006200 -0.00213700 -0.00068900 -0.01006200 -0.00213700 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.28457787 7.95348234 14.27683419 T 1 -0.02130900 -0.07109900 0.00456500 -0.02130900 -0.07109900 0.00456500 -Pt 2.31162581 5.79072761 14.24725856 T 1 -0.02056700 -0.00621500 -0.00545400 -0.02056700 -0.00621500 -0.00545400 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.81658599 0.16067389 11.08901970 T 1 0.00507900 0.00503500 0.00937900 0.00507900 0.00503500 0.00937900 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.49336429 4.79847636 13.38428919 T 1 -0.00486800 -0.03214700 0.06172700 -0.00486800 -0.03214700 0.06172700 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.03447651 3.13012923 11.26484777 T 1 0.00586400 0.00088200 0.02925900 0.00586400 0.00088200 0.02925900 -Rb 6.77663542 0.61023975 14.42425862 T 1 -0.03336100 0.00909500 0.05723400 -0.03336100 0.00909500 0.05723400 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.72087653 3.73089642 14.73595467 T 1 -0.01373600 -0.10552800 -0.10013400 -0.01373600 -0.10552800 -0.10013400 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.53226851 7.77873272 14.32473840 T 1 -0.02975300 0.00460100 -0.00338200 -0.02975300 0.00460100 -0.00338200 -C 7.89541302 4.45436527 16.03832838 T 2 0.25439900 0.29888100 -0.06864300 0.25439900 0.29888100 -0.06864300 -H 6.86906850 4.81262274 15.93691441 T 2 -0.00362800 -0.15251700 -0.04262500 -0.00362800 -0.15251700 -0.04262500 -H 8.17139169 4.16171062 17.06288034 T 2 0.26908500 0.31332200 -0.07740600 0.26908500 0.31332200 -0.07740600 -H 5.06852549 2.90220008 16.26446069 T 2 -0.04797600 -0.03368200 -0.00874000 -0.04797600 -0.03368200 -0.00874000 -O 5.58412833 2.83789113 15.44176194 T 2 -0.17715200 -0.05101100 -0.10623000 -0.17715200 -0.05101100 -0.10623000 -H 2.66302751 3.13684138 15.17200513 T 2 0.02800200 0.00957800 0.00949700 0.02800200 0.00957800 0.00949700 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.15205089 energy=-137.15205089 pbc="T T T" -Pt 9.03760188 5.88640035 14.33939686 T 1 -0.10598300 -0.07238400 0.05355500 -0.10598300 -0.07238400 0.05355500 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.40119341 0.15432244 11.02774787 T 1 -0.01656200 -0.00690100 0.02979500 -0.01656200 -0.00690100 0.02979500 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.06423160 5.22126146 12.60792489 T 1 -0.03525100 -0.00677900 0.05476200 -0.03525100 -0.00677900 0.05476200 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.53312579 3.12872360 11.18620001 T 1 -0.01059800 0.01351500 0.03586100 -0.01059800 0.01351500 0.03586100 -Rb 0.50654315 0.40237195 14.19440282 T 1 -0.01288100 -0.00523000 0.03797600 -0.01288100 -0.00523000 0.03797600 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.53355735 3.87577853 15.22959638 T 1 0.01275400 -0.02467400 0.00103600 0.01275400 -0.02467400 0.00103600 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.24892471 7.90269171 14.28299022 T 1 -0.05311900 -0.07746500 0.01121300 -0.05311900 -0.07746500 0.01121300 -Pt 2.29487364 5.78830236 14.24366684 T 1 -0.01463200 -0.00069000 -0.00372500 -0.01463200 -0.00069000 -0.00372500 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.81709252 0.16140831 11.09313874 T 1 0.00290300 0.00509500 -0.00045200 0.00290300 0.00509500 -0.00045200 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.48663032 4.78028874 13.42342074 T 1 -0.01021900 -0.02049400 0.05862100 -0.01021900 -0.02049400 0.05862100 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.03958822 3.13132115 11.29380423 T 1 0.00918000 0.00135300 0.04783400 0.00918000 0.00135300 0.04783400 -Rb 6.74164170 0.60519821 14.46340387 T 1 -0.04345700 -0.00831800 0.05082000 -0.04345700 -0.00831800 0.05082000 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.70272560 3.65811172 14.69950136 T 1 -0.02856700 -0.11440100 -0.05337200 -0.02856700 -0.11440100 -0.05337200 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.50285189 7.78522823 14.32499871 T 1 -0.04822400 0.01110300 0.00196600 -0.04822400 0.01110300 0.00196600 -C 8.01663767 4.63212387 15.96182698 T 2 0.20130200 0.28782400 -0.11672500 0.20130200 0.28782400 -0.11672500 -H 6.92651134 4.77597679 15.93177121 T 2 0.10539100 -0.05309200 0.00906500 0.10539100 -0.05309200 0.00906500 -H 8.35944664 4.40560801 16.98476840 T 2 0.31866300 0.38023800 -0.11934900 0.31866300 0.38023800 -0.11934900 -H 5.07601124 2.89762510 16.24352198 T 2 0.00463700 -0.01304000 -0.01512700 0.00463700 -0.01304000 -0.01512700 -O 5.44745330 2.79878763 15.34932213 T 2 -0.21714300 -0.07350400 -0.14171600 -0.21714300 -0.07350400 -0.14171600 -H 2.69494780 3.15129104 15.17730455 T 2 0.04312300 0.02198600 0.00812600 0.04312300 0.02198600 0.00812600 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.4143491 energy=-137.4143491 pbc="T T T" -Pt 9.00137793 5.86197100 14.29241858 T 1 -0.01312500 -0.01989300 -0.03413600 -0.01312500 -0.01989300 -0.03413600 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.39369798 0.15527773 11.03839821 T 1 0.00115500 0.00703900 0.00779200 0.00115500 0.00703900 0.00779200 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.04074809 5.21112077 12.66550579 T 1 -0.01672000 -0.00585500 0.03717800 -0.01672000 -0.00585500 0.03717800 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.53176907 3.13862178 11.22142723 T 1 -0.00815500 0.00538300 0.02467500 -0.00815500 0.00538300 0.02467500 -Rb 0.46856212 0.39954921 14.23805563 T 1 -0.01939900 -0.00370500 0.02862800 -0.01939900 -0.00370500 0.02862800 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.56288185 3.85437894 15.22316637 T 1 0.02463400 -0.00942500 0.00035200 0.02463400 -0.00942500 0.00035200 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.19398488 7.90028400 14.29434616 T 1 -0.03358200 -0.00055700 0.00636700 -0.03358200 -0.00055700 0.00636700 -Pt 2.27789516 5.78993557 14.24329470 T 1 0.00029700 -0.00856900 0.00485800 0.00029700 -0.00856900 0.00485800 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.81259359 0.16377667 11.09565089 T 1 -0.00201100 0.00103300 -0.00153400 -0.00201100 0.00103300 -0.00153400 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.47797990 4.78289031 13.47200327 T 1 -0.00856200 0.00347800 0.02629500 -0.00856200 0.00347800 0.02629500 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.04506941 3.12912041 11.34764340 T 1 0.00901600 -0.00058100 0.03250600 0.00901600 -0.00058100 0.03250600 -Rb 6.69191310 0.59857169 14.47985905 T 1 -0.03332500 -0.00595600 0.02200100 -0.03332500 -0.00595600 0.02200100 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.68485256 3.62600601 14.73053400 T 1 -0.00394200 -0.01586800 0.01041700 -0.00394200 -0.01586800 0.01041700 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.45536812 7.80420343 14.33044788 T 1 -0.03177200 0.00721200 0.00219200 -0.03177200 0.00721200 0.00219200 -C 8.15628988 4.76505852 15.96118617 T 2 0.09031700 0.08566600 -0.00378300 0.09031700 0.08566600 -0.00378300 -H 7.06197984 4.86815615 16.04742124 T 2 0.09556900 0.04749000 0.07786600 0.09556900 0.04749000 0.07786600 -H 8.63561705 4.65979838 16.94377787 T 2 0.17918400 0.15746900 -0.02246900 0.17918400 0.15746900 -0.02246900 -H 5.05913798 2.90210664 16.24011910 T 2 -0.00492600 -0.00356800 -0.01936800 -0.00492600 -0.00356800 -0.01936800 -O 5.24759194 2.74323318 15.29792002 T 2 -0.15023500 -0.02496600 -0.01564800 -0.15023500 -0.02496600 -0.01564800 -H 2.75814246 3.17506950 15.18695557 T 2 0.04298900 0.01605600 0.00320500 0.04298900 0.01605600 0.00320500 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-137.62036649 energy=-137.62036649 pbc="T T T" -Pt 8.98231339 5.87492226 14.28323040 T 1 -0.00340900 -0.00016400 -0.00628600 -0.00340900 -0.00016400 -0.00628600 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.38729284 0.15497612 11.04851116 T 1 -0.00465100 0.00359300 0.00203400 -0.00465100 0.00359300 0.00203400 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 12.03634141 5.20341275 12.75258612 T 1 -0.00516700 -0.00359100 0.04271900 -0.00516700 -0.00359100 0.04271900 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.53900604 3.14475847 11.26339600 T 1 0.00198200 0.00593800 0.02151200 0.00198200 0.00593800 0.02151200 -Rb 0.46406255 0.40853301 14.30118348 T 1 -0.00497000 0.00371600 0.03511200 -0.00497000 0.00371600 0.03511200 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.74047812 3.79121073 15.20961693 T 1 0.06737900 -0.03962800 -0.01113900 0.06737900 -0.03962800 -0.01113900 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.14557451 7.93779977 14.30835422 T 1 -0.02533300 0.01630100 0.00885400 -0.02533300 0.01630100 0.00885400 -Pt 2.30730951 5.77223289 14.24127803 T 1 0.01764300 -0.00761200 -0.01171900 0.01764300 -0.00761200 -0.01171900 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.80719818 0.16365180 11.09706387 T 1 0.00517900 -0.00598700 0.00699000 0.00517900 -0.00598700 0.00699000 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.47624064 4.80776783 13.49903960 T 1 -0.00045500 0.01667400 0.01614900 -0.00045500 0.01667400 0.01614900 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.05539641 3.12772433 11.41507862 T 1 0.00464300 0.00120000 0.03060000 0.00464300 0.00120000 0.03060000 -Rb 6.57514351 0.65540821 14.51226739 T 1 -0.05679900 0.02918300 0.01398300 -0.05679900 0.02918300 0.01398300 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.63301092 3.63900100 14.78027744 T 1 -0.02368800 0.02573600 0.02032200 -0.02368800 0.02573600 0.02032200 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.41982746 7.82657518 14.32995939 T 1 -0.02692900 0.00477500 0.00414400 -0.02692900 0.00477500 0.00414400 -C 8.28640596 4.85503836 16.02245723 T 2 0.07056000 0.05381600 0.02798600 0.07056000 0.05381600 0.02798600 -H 7.21077184 4.99846214 16.22358491 T 2 0.08661500 0.06618900 0.10371100 0.08661500 0.06618900 0.10371100 -H 8.87382827 4.77159732 16.94653105 T 2 0.11280000 0.05557700 0.00027600 0.11280000 0.05557700 0.00027600 -H 4.94500202 2.92457981 16.21888095 T 2 -0.04270100 0.01381100 -0.01829600 -0.04270100 0.01381100 -0.01829600 -O 4.86224331 2.73141778 15.26648586 T 2 -0.18804600 -0.01611800 0.00790800 -0.18804600 -0.01611800 0.00790800 -H 3.04097004 3.19481010 15.19456706 T 2 0.14306700 0.01931300 0.00403000 0.14306700 0.01931300 0.00403000 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-138.67681685 energy=-138.67681685 pbc="T T T" -Pt 8.90805823 5.97256807 14.32858086 T 1 -0.01905500 0.03250500 0.00707400 -0.01905500 0.03250500 0.00707400 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 10.37090713 0.16314805 11.07005838 T 1 -0.01091500 0.00447100 0.00574000 -0.01091500 0.00447100 0.00574000 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 11.98366741 5.16730339 12.92732831 T 1 -0.00900700 -0.01627500 0.05762200 -0.00900700 -0.01627500 0.05762200 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 8.57910322 3.17310518 11.29336147 T 1 0.01443400 0.00475100 0.01019400 0.01443400 0.00475100 0.01019400 -Rb 0.44579963 0.44518462 14.32308793 T 1 -0.00432600 0.00731600 0.00584500 -0.00432600 0.00731600 0.00584500 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 1.52883385 3.82358593 15.03382971 T 1 -0.06258200 0.00061600 -0.03846300 -0.06258200 0.00061600 -0.03846300 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 10.05801099 8.03171768 14.33947093 T 1 -0.02487300 0.04166500 0.01205700 -0.02487300 0.04166500 0.01205700 -Pt 2.28760285 5.77464084 14.24936803 T 1 -0.00254800 0.01512000 -0.00560100 -0.00254800 0.01512000 -0.00560100 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 3.80626443 0.14831326 11.09780292 T 1 -0.00391900 -0.00477100 -0.00117900 -0.00391900 -0.00477100 -0.00117900 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 5.47731307 4.98534616 13.29429541 T 1 0.00844800 0.06669800 -0.06523600 0.00844800 0.06669800 -0.06523600 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Rb 2.01990984 3.13351996 11.45298339 T 1 -0.01046100 0.00622000 0.00873900 -0.01046100 0.00622000 0.00873900 -Rb 6.69893993 0.59718851 14.33577825 T 1 0.03788300 -0.01974800 -0.04246000 0.03788300 -0.01974800 -0.04246000 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 8.34728973 3.75241543 14.83563534 T 1 -0.08511000 0.01717100 0.02566200 -0.08511000 0.01717100 0.02566200 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -S 3.48298009 7.80980323 14.33944446 T 1 0.02627900 0.00006500 0.00836300 0.02627900 0.00006500 0.00836300 -C 8.45591117 4.99238968 16.12667188 T 2 0.04744600 0.05934900 0.02492200 0.04744600 0.05934900 0.02492200 -H 7.47468595 5.23232343 16.57193156 T 2 0.06160200 0.07060900 0.10807900 0.06160200 0.07060900 0.10807900 -H 9.21097845 4.79024523 16.89857110 T 2 0.11587300 0.00452900 0.00015100 0.11587300 0.00452900 0.00015100 -H 4.78318353 3.02739418 16.26458938 T 2 -0.01480800 0.06067200 0.00495800 -0.01480800 0.06067200 0.00495800 -O 4.57155892 2.73602811 15.35998634 T 2 -0.07782900 -0.02041500 -0.00514400 -0.07782900 -0.02041500 -0.00514400 -H 3.60083350 2.99084532 15.25374142 T 2 0.13085700 -0.05169200 0.01580600 0.13085700 -0.05169200 0.01580600 -36 -Lattice="13.158207893371582 -2.1086906728591733e-17 -0.1721876561641693 -0.18570350110530853 8.383971214294434 0.9866071343421936 -0.0 3.788417537032955e-15 30.934778213500977" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-138.88926485 energy=-138.88926485 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-138.91838253 pbc="T T T" -Pt 9.08180703 5.92870584 14.33915996 T 1 0.00508900 -0.00830200 -0.01599000 0.00508900 -0.00830200 -0.01599000 0.00000000 -Pt 11.50424164 2.91158049 8.75003743 F 0 0.00000000 0.00000000 0.00000000 0.54545900 0.03123800 0.91470600 0.00000000 -Pt 10.42442849 0.14328878 11.04556790 T 1 -0.00520200 0.00501000 -0.00966800 -0.00520200 0.00501000 -0.00966800 0.00000000 -Rb 0.04044099 8.18015663 10.01506296 F 0 0.00000000 0.00000000 0.00000000 -0.21091800 -0.13391200 0.46124000 0.00000000 -Rb 12.08992897 5.22484205 12.80765658 T 1 -0.01161600 -0.00874900 0.00916200 -0.01161600 -0.00874900 0.00916200 0.00000000 -Rb 1.26076048 2.59084265 6.76507768 F 0 0.00000000 0.00000000 0.00000000 0.04123500 0.27677500 0.33364300 0.00000000 -Rb 8.64067356 3.13993518 11.37464938 T 1 0.01620900 0.01029700 0.00131900 0.01620900 0.01029700 0.00131900 0.00000000 -Rb 0.52070671 0.12077474 14.82364990 T 1 0.02343000 -0.01954400 -0.00272400 0.02343000 -0.01954400 -0.00272400 0.00000000 -Rb 9.62413068 6.02697511 8.64380628 F 0 0.00000000 0.00000000 0.00000000 0.19922900 0.00735200 0.25725700 0.00000000 -S 8.87210358 6.52545474 12.00901014 F 0 0.00000000 0.00000000 0.00000000 0.10319400 0.49416700 -0.49043500 0.00000000 -S 1.41924117 3.98966650 15.02087979 T 1 0.00724700 0.00560700 0.01312200 0.00724700 0.00560700 0.01312200 0.00000000 -S 10.09242326 0.93614070 8.75902486 F 0 0.00000000 0.00000000 0.00000000 0.13428200 0.35121600 -0.40745400 0.00000000 -S 12.91605967 4.88702003 8.74104905 F 0 0.00000000 0.00000000 0.00000000 -0.50161000 -0.77496300 -0.51501400 0.00000000 -S 11.88144368 2.09236280 11.00442815 F 0 0.00000000 0.00000000 0.00000000 -0.47068800 -0.25092000 -0.58777600 0.00000000 -S 10.36340929 7.90895353 14.28586565 T 1 0.00921900 -0.01667600 0.01066600 0.00921900 -0.01667600 0.01066600 0.00000000 -Pt 2.42326068 5.81984853 14.26535103 T 1 -0.00836000 0.01613700 0.00956900 -0.00836000 0.01613700 0.00956900 0.00000000 -Pt 4.92513722 2.91158049 8.83613118 F 0 0.00000000 0.00000000 0.00000000 0.52824900 0.14444700 0.73586400 0.00000000 -Pt 3.85849247 0.13395797 11.06805884 T 1 0.00455900 -0.00974100 -0.00004200 0.00455900 -0.00974100 -0.00004200 0.00000000 -Rb 6.61954446 8.18015663 9.92896905 F 0 0.00000000 0.00000000 0.00000000 -0.10332800 -0.18211800 0.45354000 0.00000000 -Rb 5.61343269 5.22056144 12.90693856 T 1 -0.00607900 0.01717300 -0.00101600 -0.00607900 0.01717300 -0.00101600 0.00000000 -Rb 7.83986443 2.59084265 6.67898378 F 0 0.00000000 0.00000000 0.00000000 0.02193800 0.26453700 0.31685700 0.00000000 -Rb 2.02798618 3.05419582 11.61689266 T 1 -0.00165300 -0.01154600 -0.00305800 -0.00165300 -0.01154600 -0.00305800 0.00000000 -Rb 7.34302489 0.29637874 14.42737024 T 1 -0.00456300 -0.01214200 -0.01878800 -0.00456300 -0.01214200 -0.01878800 0.00000000 -Rb 3.04502625 6.02697511 8.72990003 F 0 0.00000000 0.00000000 0.00000000 0.23983800 -0.07324800 0.21008400 0.00000000 -S 2.29299970 6.52545474 12.09510389 F 0 0.00000000 0.00000000 0.00000000 0.35324000 0.63385200 -0.23611400 0.00000000 -S 8.06640961 3.91352975 15.02518448 T 1 0.01203100 0.01367700 0.01331700 0.01203100 0.01367700 0.01331700 0.00000000 -S 3.51331871 0.93614070 8.84511861 F 0 0.00000000 0.00000000 0.00000000 0.06635300 0.35112000 -0.52999500 0.00000000 -S 6.33695572 4.88702003 8.82714280 F 0 0.00000000 0.00000000 0.00000000 -0.52833000 -0.80620600 -0.50604600 0.00000000 -S 5.30233925 2.09236280 11.09052190 F 0 0.00000000 0.00000000 0.00000000 -0.42921200 -0.33202700 -0.42458200 0.00000000 -S 3.80659684 7.75304674 14.28591647 T 1 0.00304300 -0.01266600 0.00878200 0.00304300 -0.01266600 0.00878200 0.00000000 -C 9.03344750 4.92141163 16.15868864 T 2 -0.01164100 -0.01888000 0.00876700 -0.01164100 -0.01888000 0.00876700 0.00000000 -H 8.45369182 5.32478985 17.00546210 T 2 -0.00604800 0.02239300 -0.01220900 -0.00604800 0.02239300 -0.01220900 0.00000000 -H 9.96881121 4.45078885 16.50122474 T 2 0.00314000 0.00459100 -0.00154400 0.00314000 0.00459100 -0.00154400 0.00000000 -H 3.49580715 0.79273915 15.20618815 T 2 -0.00995100 0.00895600 -0.00619100 -0.00995100 0.00895600 -0.00619100 0.00000000 -O 3.07677167 1.19139369 16.00635189 T 2 -0.00596700 0.00666800 -0.00071000 -0.00596700 0.00666800 -0.00071000 0.00000000 -H 2.86527691 2.12020937 15.74244841 T 2 -0.00181700 0.00643000 0.01146000 -0.00181700 0.00643000 0.01146000 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz deleted file mode 100644 index c88fea073..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_306_9788_21_111-0.xyz +++ /dev/null @@ -1,290 +0,0 @@ -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-85.1473335 energy=-85.1473335 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-85.16004503 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.07657500 -0.07750500 0.04099000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.15694400 -0.18108800 0.12259200 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.01370100 0.11315600 0.47914500 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.01309400 -0.00600600 -0.03077000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.19330100 0.02404700 -0.13177300 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.29746600 -0.10309900 0.31038000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.17465500 -0.06149300 0.02916200 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.13143700 0.08176700 0.19016000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.16196100 -0.05557600 -0.30435200 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.39347100 0.07556300 -0.32681800 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.11979500 0.09043800 -0.26998500 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.08418000 -0.08448000 -0.17007400 0.00000000 -Sr 7.52720674 2.27363223 17.61127912 T 1 0.00516500 0.02703000 -0.00526000 0.00516500 0.02703000 -0.00526000 0.00000000 -Sr 3.57428096 2.17030021 15.59894343 T 1 0.01263800 0.00274100 0.01213500 0.01263800 0.00274100 0.01213500 0.00000000 -Sr 3.56312420 6.76720857 15.32873641 T 1 0.01372300 0.00246400 -0.00445300 0.01372300 0.00246400 -0.00445300 0.00000000 -Sr 7.75105868 6.74388237 18.04055418 T 1 0.01557300 -0.00438800 -0.01495200 0.01557300 -0.00438800 -0.01495200 0.00000000 -Ag 10.83923485 8.43387720 17.91765014 T 1 0.03311500 -0.00428000 -0.00490800 0.03311500 -0.00428000 -0.00490800 0.00000000 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.02542700 -0.01828600 0.09614400 0.00000000 -Ag 4.89309281 4.64417304 18.06970352 T 1 0.01878200 0.01722900 0.00398400 0.01878200 0.01722900 0.00398400 0.00000000 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.07316200 -0.02906700 0.18128900 0.00000000 -Bi 10.74308026 4.75448933 17.87044339 T 1 -0.02952100 0.03432300 0.00321300 -0.02952100 0.03432300 0.00321300 0.00000000 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 -0.18446400 0.14015100 -0.27906700 0.00000000 -Bi 0.62564336 0.05207094 15.36556172 T 1 -0.04373400 0.01178100 0.02072600 -0.04373400 0.01178100 0.02072600 0.00000000 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.11626700 0.01100700 0.02465300 0.00000000 -H 6.51755500 4.45099954 18.82882218 T 2 0.02238800 -0.00050400 0.03177300 0.02238800 -0.00050400 0.03177300 0.00000000 -C 8.94506279 8.77434045 19.33989011 T 2 0.01663000 0.00975700 -0.00081900 0.01663000 0.00975700 -0.00081900 0.00000000 -C 5.43184916 0.72396163 17.28336091 T 2 -0.02898200 -0.01568100 -0.00311400 -0.02898200 -0.01568100 -0.00311400 0.00000000 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.89599408 energy=-79.89599408 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.13567369 2.32388169 17.65754745 T 1 0.00843600 0.02133700 -0.01094100 0.00843600 0.02133700 -0.01094100 -Sr 3.57448269 2.41844169 15.48289334 T 1 -0.02097100 0.01990800 -0.00240400 -0.02097100 0.01990800 -0.00240400 -Sr 3.42859102 6.64739073 15.37745981 T 1 -0.01077800 -0.00382500 -0.00278600 -0.01077800 -0.00382500 -0.00278600 -Sr 8.08902493 7.23823965 18.21749028 T 1 0.00132100 -0.00162200 -0.00849600 0.00132100 -0.00162200 -0.00849600 -Ag 10.88464575 9.40748990 17.82226695 T 1 0.00466200 0.01314200 -0.00383100 0.00466200 0.01314200 -0.00383100 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.92654113 4.81373399 18.21315891 T 1 0.00609800 -0.01330800 0.01471800 0.00609800 -0.01330800 0.01471800 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.67224212 5.17646828 18.65783592 T 1 0.00523500 0.00078800 -0.00617900 0.00523500 0.00078800 -0.00617900 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.57508339 -0.43639923 15.44608344 T 1 -0.02499100 0.02718800 -0.00750800 -0.02499100 0.02718800 -0.00750800 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 7.37248790 4.96062593 19.23653011 T 2 0.00259900 0.00837000 0.01477400 0.00259900 0.00837000 0.01477400 -C 6.51749356 9.44366202 19.14303412 T 2 -0.01322400 0.01434200 0.00221600 -0.01322400 0.01434200 0.00221600 -C 10.79516008 4.31723417 16.88064808 T 2 0.00500800 -0.01566400 0.00201800 0.00500800 -0.01566400 0.00201800 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.89426426 energy=-79.89426426 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.10266005 2.39336096 17.71370074 T 1 -0.00695000 0.00983600 -0.00087600 -0.00695000 0.00983600 -0.00087600 -Sr 3.43945073 2.52355525 15.43150916 T 1 -0.00124400 0.00980200 -0.00050700 -0.00124400 0.00980200 -0.00050700 -Sr 3.37908371 6.66995920 15.42329960 T 1 0.00537400 -0.00107200 -0.00202700 0.00537400 -0.00107200 -0.00202700 -Sr 8.03489517 7.48687797 18.33587333 T 1 -0.00719000 0.00176700 0.00046900 -0.00719000 0.00176700 0.00046900 -Ag 10.81899986 9.99103220 17.92813297 T 1 -0.01082800 -0.02699000 -0.00608500 -0.01082800 -0.02699000 -0.00608500 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.69487832 5.26860681 18.09816479 T 1 0.00951200 0.00464400 0.00653800 0.00951200 0.00464400 0.00653800 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.48016611 5.34476666 18.75770261 T 1 0.01087800 0.00731400 0.01454300 0.01087800 0.00731400 0.01454300 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.42930171 -0.28583641 15.42987179 T 1 0.00993900 -0.00369000 -0.00905800 0.00993900 -0.00369000 -0.00905800 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 7.00915191 5.40942101 19.29348026 T 2 0.01550400 -0.01229500 -0.00155300 0.01550400 -0.01229500 -0.00155300 -C 6.40634553 9.57572406 19.10833139 T 2 -0.00367800 -0.00825700 0.01376800 -0.00367800 -0.00825700 0.01376800 -C 10.74119768 4.42227315 16.95378971 T 2 -0.00729500 0.00508700 -0.00600900 -0.00729500 0.00508700 -0.00600900 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.83946493 energy=-79.83946493 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.28905409 2.31612712 17.76188036 T 1 -0.03557300 0.02665900 0.00207200 -0.03557300 0.02665900 0.00207200 -Sr 3.44281033 2.48398651 15.33775321 T 1 -0.00995600 0.02113900 0.01651300 -0.00995600 0.02113900 0.01651300 -Sr 3.35221282 6.66811100 15.39570001 T 1 -0.00082200 -0.00535700 0.00888100 -0.00082200 -0.00535700 0.00888100 -Sr 8.00794647 7.42582260 18.25880046 T 1 -0.00156800 0.01665400 0.02140200 -0.00156800 0.01665400 0.02140200 -Ag 10.95993658 10.32763069 18.11047210 T 1 -0.03628100 -0.04820200 -0.02558800 -0.03628100 -0.04820200 -0.02558800 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.61375224 5.26551477 18.05344477 T 1 0.02555800 -0.01017800 0.01641300 0.02555800 -0.01017800 0.01641300 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.39530662 5.37446752 18.72839495 T 1 0.01846200 0.00147900 0.00435100 0.01846200 0.00147900 0.00435100 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.37592572 -0.27190049 15.40588098 T 1 0.02731000 0.01477400 0.02651100 0.02731000 0.01477400 0.02651100 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.71458413 5.59580568 19.39501900 T 2 0.06276400 -0.06251500 -0.01343200 0.06276400 -0.06251500 -0.01343200 -C 6.44887950 9.51187109 19.01454402 T 2 -0.02144600 0.00087700 0.02169400 -0.02144600 0.00087700 0.02169400 -C 10.78482858 4.36841838 16.91103766 T 2 0.00629500 0.00646800 -0.00424000 0.00629500 0.00646800 -0.00424000 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.73808931 energy=-79.73808931 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.45129531 2.20651950 17.78741965 T 1 -0.03249700 0.04664600 0.01458200 -0.03249700 0.04664600 0.01458200 -Sr 3.47973127 2.44074468 15.27023395 T 1 0.00407800 0.03586100 0.01199800 0.00407800 0.03586100 0.01199800 -Sr 3.33731569 6.64958292 15.37366065 T 1 -0.00230400 0.01370400 0.00727000 -0.00230400 0.01370400 0.00727000 -Sr 8.04430093 7.37377823 18.17649531 T 1 -0.03135700 0.02420600 0.04386100 -0.03135700 0.02420600 0.04386100 -Ag 11.11957789 10.50058816 18.25895147 T 1 -0.02235700 -0.01348900 -0.01244900 -0.02235700 -0.01348900 -0.01244900 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.56199308 5.32171690 18.03041133 T 1 0.00975600 -0.06810200 -0.02707300 0.00975600 -0.06810200 -0.02707300 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.34783789 5.31254487 18.70492527 T 1 0.02265900 0.03088600 0.03421100 0.02265900 0.03088600 0.03421100 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.34215983 -0.27918489 15.38215567 T 1 0.03941600 0.00526800 0.02558300 0.03941600 0.00526800 0.02558300 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.46511848 5.89389754 19.41444052 T 2 0.09852600 -0.18320900 0.04309300 0.09852600 -0.18320900 0.04309300 -C 6.49679736 9.44110767 18.90405474 T 2 -0.01834600 0.03271100 0.01844700 -0.01834600 0.03271100 0.01844700 -C 10.82085714 4.28143472 16.86898006 T 2 0.00200200 0.03487300 0.00180000 0.00200200 0.03487300 0.00180000 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.54849745 energy=-79.54849745 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.52028960 2.11340129 17.78690379 T 1 -0.02093200 0.07510500 0.01782200 -0.02093200 0.07510500 0.01782200 -Sr 3.47939018 2.38117605 15.24337284 T 1 0.02316100 0.07485300 0.00560300 0.02316100 0.07485300 0.00560300 -Sr 3.34783880 6.61141357 15.36313955 T 1 -0.02854100 0.03284900 -0.00400000 -0.02854100 0.03284900 -0.00400000 -Sr 8.10099137 7.29483939 18.08191664 T 1 -0.07624100 0.07450100 0.09029300 -0.07624100 0.07450100 0.09029300 -Ag 11.15032846 10.55761925 18.28924122 T 1 0.00860300 -0.03165900 -0.00489400 0.00860300 -0.03165900 -0.00489400 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.50841524 5.41109668 18.04171860 T 1 0.01702400 -0.08219700 -0.09372600 0.01702400 -0.08219700 -0.09372600 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.30849486 5.25638518 18.68310477 T 1 -0.00035500 0.03277200 0.01849800 -0.00035500 0.03277200 0.01849800 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.31798504 -0.26885858 15.33401611 T 1 0.03269100 -0.03306000 0.06560700 0.03269100 -0.03306000 0.06560700 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.28089253 6.26047831 19.36420771 T 2 0.07924800 -0.41691800 0.07611800 0.07924800 -0.41691800 0.07611800 -C 6.50857101 9.33099900 18.86892768 T 2 0.03103300 0.20452200 -0.06905700 0.03103300 0.20452200 -0.06905700 -C 10.84935563 4.19536586 16.83242608 T 2 -0.02060300 0.05904000 0.03135600 -0.02060300 0.05904000 0.03135600 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.23399568 energy=-79.23399568 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.52834112 2.05876051 17.78055774 T 1 0.00789600 0.06770700 0.00950900 0.00789600 0.06770700 0.00950900 -Sr 3.46110703 2.32615578 15.23741975 T 1 -0.00197500 0.02818400 0.03511500 -0.00197500 0.02818400 0.03511500 -Sr 3.36102191 6.57248701 15.35970829 T 1 -0.01725900 0.03642900 0.00208000 -0.01725900 0.03642900 0.00208000 -Sr 8.16559112 7.23168991 18.01113378 T 1 -0.10659400 0.07783700 0.10102600 -0.10659400 0.07783700 0.10102600 -Ag 11.15097446 10.58164514 18.28862484 T 1 0.00395800 -0.03820400 -0.00332600 0.00395800 -0.03820400 -0.00332600 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.50362583 5.47986147 18.12512074 T 1 0.02240200 -0.09958000 -0.12412900 0.02240200 -0.09958000 -0.12412900 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.30151301 5.22521999 18.67088459 T 1 0.00499300 0.01670900 0.01124700 0.00499300 0.01670900 0.01124700 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.28715402 -0.25188322 15.27742200 T 1 0.08684600 -0.02233700 0.12534900 0.08684600 -0.02233700 0.12534900 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.22446049 6.59469133 19.30124275 T 2 0.01929700 -0.62555300 0.08651800 0.01929700 -0.62555300 0.08651800 -C 6.48497566 9.16792159 18.92030627 T 2 0.07969200 0.50169400 -0.19492900 0.07969200 0.50169400 -0.19492900 -C 10.88361394 4.14335566 16.81195172 T 2 -0.06580700 0.05375900 0.00259600 -0.06580700 0.05375900 0.00259600 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-78.96265171 energy=-78.96265171 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.52995486 2.02188674 17.77294080 T 1 0.00887500 0.01033200 0.00585100 0.00887500 0.01033200 0.00585100 -Sr 3.45091879 2.30547418 15.22483130 T 1 0.00785800 -0.00587500 -0.00015600 0.00785800 -0.00587500 -0.00015600 -Sr 3.36742513 6.55667608 15.35553454 T 1 0.00249300 0.00316300 0.00478800 0.00249300 0.00316300 0.00478800 -Sr 8.21579190 7.18946605 17.96718324 T 1 -0.00802100 -0.00013500 0.00450700 -0.00802100 -0.00013500 0.00450700 -Ag 11.14641782 10.59289909 18.29323996 T 1 -0.00157500 -0.00016800 -0.00913000 -0.00157500 -0.00016800 -0.00913000 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.49338930 5.52653489 18.18141521 T 1 0.00429800 -0.00249200 0.00669700 0.00429800 -0.00249200 0.00669700 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.30037603 5.22551753 18.67152906 T 1 0.00068300 0.00259800 -0.00512700 0.00068300 0.00259800 -0.00512700 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.23912814 -0.24234121 15.22498857 T 1 -0.00661800 0.00439400 -0.00509600 -0.00661800 0.00439400 -0.00509600 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.21761721 6.89499727 19.26339967 T 2 0.01012500 -0.00418700 -0.00546000 0.01012500 -0.00418700 -0.00546000 -C 6.45113971 8.93299413 19.01041260 T 2 0.00236600 -0.00284900 -0.01727000 0.00236600 -0.00284900 -0.01727000 -C 10.91441839 4.11622862 16.80184557 T 2 -0.00137800 -0.00913400 -0.00310100 -0.00137800 -0.00913400 -0.00310100 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-79.88314652 energy=-79.88314652 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sr 9.54144064 1.99776343 17.75666721 T 1 0.08598300 -0.18901200 -0.08986100 0.08598300 -0.18901200 -0.08986100 -Sr 3.45431366 2.30220471 15.21904122 T 1 0.03865400 -0.03863600 -0.06755600 0.03865400 -0.03863600 -0.06755600 -Sr 3.36518199 6.55740083 15.35059273 T 1 -0.00476300 -0.00081400 -0.05517500 -0.00476300 -0.00081400 -0.05517500 -Sr 8.25057684 7.17383306 17.94040244 T 1 0.21884100 -0.13250300 -0.16546900 0.21884100 -0.13250300 -0.16546900 -Ag 11.14815182 10.59170550 18.29943034 T 1 -0.00199000 -0.00779300 0.02747300 -0.00199000 -0.00779300 0.02747300 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ag 5.45920874 5.48610184 18.14357042 T 1 -0.23606100 -0.27901600 -0.26435800 -0.23606100 -0.27901600 -0.26435800 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 11.29628213 5.23276375 18.67572135 T 1 -0.04308000 0.04689400 0.02073600 -0.04308000 0.04689400 0.02073600 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.21208102 -0.26381235 15.20445416 T 1 -0.16075600 -0.14440700 -0.13597400 -0.16075600 -0.14440700 -0.13597400 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 6.26445212 7.28093440 19.27252619 T 2 0.31424300 2.69311400 0.07408500 0.31424300 2.69311400 0.07408500 -C 6.41894209 8.67392649 19.09749590 T 2 -0.23615200 -1.78522800 0.57595600 -0.23615200 -1.78522800 0.57595600 -C 15.26593690 12.99725231 19.31085948 T 2 0.01459600 -0.16373200 -0.00922300 0.01459600 -0.16373200 -0.00922300 -27 -Lattice="8.694450378417969 0.0 5.323815419916867e-16 4.347225189208984 8.90892219543457 2.5098717212677 0.0 0.0 35.138206481933594" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-80.46531691 energy=-80.46531691 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-80.47141177 pbc="T T T" -Sr 7.85419847 2.32730060 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.12501000 -0.02722700 -0.24626400 0.00000000 -Sr 3.50697328 2.32730060 10.35243469 F 0 0.00000000 0.00000000 0.00000000 0.24572200 -0.18252500 -0.03963900 0.00000000 -Sr 3.50697328 6.78176170 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.00003000 0.17379700 0.47350600 0.00000000 -Sr 7.85419847 6.78176170 12.86230713 F 0 0.00000000 0.00000000 0.00000000 -0.04410900 0.09565600 -0.31067300 0.00000000 -Ag 6.40512373 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.10348500 0.05495500 -0.21240600 0.00000000 -Ag 2.05789854 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.41493600 -0.12687200 0.32199200 0.00000000 -Ag 4.95604851 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.20841200 0.09566100 -0.24205800 0.00000000 -Ag 9.30327358 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.19295700 0.11877000 0.11590700 0.00000000 -Bi 10.75234868 4.55453115 12.86230713 F 0 0.00000000 0.00000000 0.00000000 0.09624000 -0.07509900 -0.11162800 0.00000000 -Bi 6.40512373 4.55453115 10.35243469 F 0 0.00000000 0.00000000 0.00000000 -0.38660300 0.03952600 -0.20887700 0.00000000 -Bi 0.60882332 0.10006958 10.35243541 F 0 0.00000000 0.00000000 0.00000000 -0.21617200 0.05021300 -0.05769500 0.00000000 -Bi 4.95604898 0.10006958 7.84256297 F 0 0.00000000 0.00000000 0.00000000 0.10091200 -0.09476900 -0.14091800 0.00000000 -Sr 7.92431448 2.42601209 17.43189746 T 1 -0.02030900 -0.00993500 -0.00314500 -0.02030900 -0.00993500 -0.00314500 0.00000000 -Sr 3.58709676 2.39671072 15.13930364 T 1 0.00065800 0.00043500 0.00135900 0.00065800 0.00043500 0.00135900 0.00000000 -Sr 3.50339358 6.83724100 15.33339891 T 1 -0.02152500 -0.00740200 0.02509400 -0.02152500 -0.00740200 0.02509400 0.00000000 -Sr 7.90633240 6.82029873 17.64901398 T 1 0.00559900 0.00287000 -0.00609400 0.00559900 0.00287000 -0.00609400 0.00000000 -Ag 10.81771616 8.66956237 17.88961742 T 1 0.01581300 0.02155500 0.00155200 0.01581300 0.02155500 0.00155200 0.00000000 -Ag 2.05789854 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 -0.20948100 -0.03356200 0.16948000 0.00000000 -Ag 5.13282379 5.21669907 18.01931926 T 1 0.03390600 0.01547600 0.00373600 0.03390600 0.01547600 0.00373600 0.00000000 -Ag 9.30327358 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 0.32579800 -0.06881900 0.11314600 0.00000000 -Bi 10.90286221 4.63289230 18.20037533 T 1 -0.00182600 -0.02422900 -0.02120100 -0.00182600 -0.02422900 -0.02120100 0.00000000 -Bi 6.40512373 4.55453115 15.37217766 F 0 0.00000000 0.00000000 0.00000000 -0.20971100 -0.26656600 0.23558700 0.00000000 -Bi 5.07645010 8.89571266 18.12649393 T 1 -0.00443000 -0.01805500 0.00859700 -0.00443000 -0.01805500 0.00859700 0.00000000 -Bi 4.95604898 0.10006958 12.86230594 F 0 0.00000000 0.00000000 0.00000000 0.11632200 0.27749700 0.17245900 0.00000000 -H 5.31380457 7.01916125 20.13540196 T 2 0.01371500 0.02888000 -0.00815900 0.01371500 0.02888000 -0.00815900 0.00000000 -C 5.84742506 6.96888766 19.16087598 T 2 -0.02560400 -0.02981200 0.00687300 -0.02560400 -0.02981200 0.00687300 0.00000000 -C 10.35900918 6.69481230 18.47117684 T 2 -0.01678300 -0.01042000 -0.04053200 -0.01678300 -0.01042000 -0.04053200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz deleted file mode 100644 index 3017dba18..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_351_2818_1_000-2.xyz +++ /dev/null @@ -1,700 +0,0 @@ -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-425.7277722 energy=-425.7277722 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-425.74866532 pbc="T T T" -Y 1.04795158 8.97912291 17.94707729 T 1 -0.00443600 -0.00305000 0.00387700 -0.00443600 -0.00305000 0.00387700 0.00000000 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.14014000 -0.12734600 -0.22447500 0.00000000 -Y 12.18818482 12.63389909 17.91554282 T 1 0.01106400 0.01389100 -0.00257700 0.01106400 0.01389100 -0.00257700 0.00000000 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.10965200 -0.09260900 -0.29696300 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.01871600 -0.06161600 0.46715000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.04451500 0.03292800 0.09483200 0.00000000 -Y 9.15040921 13.71014794 16.03858262 T 1 -0.00263500 0.00266400 -0.00398200 -0.00263500 0.00266400 -0.00398200 0.00000000 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.09386200 0.12821500 0.13439200 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00018200 0.09213100 0.05279900 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.02745000 -0.06264000 0.43297800 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.16999100 -0.16260500 0.34874800 0.00000000 -Y 9.84694296 10.11844653 16.30973498 T 1 0.00854200 0.00452400 0.01120500 0.00854200 0.00452400 0.01120500 0.00000000 -Pt 7.61356454 11.78897696 17.41438316 T 1 0.00915600 0.00282500 -0.02154800 0.00915600 0.00282500 -0.02154800 0.00000000 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.11799200 0.00902000 -0.38732900 0.00000000 -Pt 11.26208877 0.89837437 17.42893096 T 1 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0.00241200 0.02611100 -0.00431500 0.00241200 0.00000000 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.05917900 0.12994600 0.18936500 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.02217800 0.11005400 0.12258000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.03053800 -0.07163600 0.42399000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.12857500 -0.13556500 0.19660800 0.00000000 -Y 10.01128164 2.99815722 16.03040796 T 1 -0.00706400 -0.00769300 -0.00759700 -0.00706400 -0.00769300 -0.00759700 0.00000000 -Pt 7.90200776 4.34737438 17.39756363 T 1 -0.00128900 -0.00641400 0.00237300 -0.00128900 -0.00641400 0.00237300 0.00000000 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.06203900 0.02533100 -0.25132800 0.00000000 -Pt 11.51256956 8.02597570 17.49021570 T 1 -0.03030600 0.01525100 -0.00886700 -0.03030600 0.01525100 -0.00886700 0.00000000 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.09253500 -0.02795900 -0.24049000 0.00000000 -Y 7.12610397 8.96570477 18.10188920 T 1 -0.01969000 -0.00399500 0.00726800 -0.01969000 -0.00399500 0.00726800 0.00000000 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.00435300 0.09836200 -0.75024000 0.00000000 -Y 4.90576263 12.48602261 17.88402661 T 1 -0.00798800 0.00427500 -0.00129000 -0.00798800 0.00427500 -0.00129000 0.00000000 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.05210900 0.10377900 -0.53753500 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03186500 -0.05028800 0.42221700 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00843300 0.11861800 0.03006300 0.00000000 -Y 2.44561912 13.75813348 15.82432081 T 1 0.01163200 -0.02715800 -0.00028200 0.01163200 -0.02715800 -0.00028200 0.00000000 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.00754600 -0.16817000 0.25967500 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01191500 0.08108000 0.06381300 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01555100 -0.07930200 0.42767500 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.03541500 0.17859300 0.25789200 0.00000000 -Y 3.43252129 10.18408176 15.74282670 T 1 -0.00023500 -0.03087000 -0.00233000 -0.00023500 -0.03087000 -0.00233000 0.00000000 -Pt 1.63017965 11.63147416 17.40347040 T 1 0.01329100 0.03411400 -0.00021100 0.01329100 0.03411400 -0.00021100 0.00000000 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.01471800 -0.01696800 -0.32019300 0.00000000 -Pt 4.37954167 0.87587343 17.41532404 T 1 -0.02439600 0.00167500 0.00251000 -0.02439600 0.00167500 0.00251000 0.00000000 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.04536400 -0.01596300 -0.28824600 0.00000000 -Y 7.03664979 1.76379723 17.89067084 T 1 -0.01502200 0.00680400 -0.00335300 -0.01502200 0.00680400 -0.00335300 0.00000000 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.06537200 -0.00737300 -0.62246900 0.00000000 -Y 5.49113591 5.75050703 18.11111117 T 1 -0.00014600 0.00549300 -0.00216100 -0.00014600 0.00549300 -0.00216100 0.00000000 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00103800 -0.10308400 -0.69702500 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03078900 -0.06472400 0.42846400 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00531200 0.10441500 0.10256400 0.00000000 -Y 2.50539747 6.56287676 15.88636757 T 1 0.00456700 0.00293400 -0.01162900 0.00456700 0.00293400 -0.01162900 0.00000000 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.07594500 -0.00896300 0.25742000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.02141300 0.04933800 0.05665000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01723200 -0.06529500 0.43364300 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.13360500 0.18297800 0.14773700 0.00000000 -Y 3.52188513 3.06230320 15.93841683 T 1 -0.01136700 0.00353900 -0.00442900 -0.01136700 0.00353900 -0.00442900 0.00000000 -Pt 1.53091518 4.45438488 17.42897362 T 1 0.02579000 -0.01768100 0.00187700 0.02579000 -0.01768100 0.00187700 0.00000000 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.06344500 -0.01667400 -0.17286500 0.00000000 -Pt 4.25624840 8.16011778 17.34266542 T 1 -0.00060800 0.01165600 -0.01130200 -0.00060800 0.01165600 -0.01130200 0.00000000 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.06982400 0.02653800 -0.26720300 0.00000000 -O 6.57207583 7.15632870 19.48734796 T 2 -0.00663700 0.00135800 -0.00304100 -0.00663700 0.00135800 -0.00304100 0.00000000 -H 7.25067519 6.75776548 20.06566868 T 2 -0.00878600 0.01193000 0.00608200 -0.00878600 0.01193000 0.00608200 0.00000000 -C 9.40569413 8.42974926 17.81502854 T 2 0.01133500 -0.02807300 0.00042500 0.01133500 -0.02807300 0.00042500 0.00000000 -H 9.18575325 7.84397080 18.75251927 T 2 -0.00199800 -0.00832000 -0.01633200 -0.00199800 -0.00832000 -0.01633200 0.00000000 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.6687462 energy=-425.6687462 pbc="T T T" -Y 1.01798957 8.97907238 17.93976567 T 1 0.00522500 0.00046100 0.00056600 0.00522500 0.00046100 0.00056600 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.19051180 12.67266696 17.90556730 T 1 0.00082400 0.00087300 -0.00069000 0.00082400 0.00087300 -0.00069000 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.14797774 13.73948607 16.03125607 T 1 -0.00352000 0.00214500 0.00648700 -0.00352000 0.00214500 0.00648700 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.90355948 10.18836277 16.24154199 T 1 -0.00506900 -0.00181900 0.00859100 -0.00506900 -0.00181900 0.00859100 -Pt 7.64270331 11.80287035 17.39708685 T 1 -0.00499800 -0.00027200 0.00357800 -0.00499800 -0.00027200 0.00357800 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.27910161 0.94360284 17.42075092 T 1 0.00494200 -0.00700900 0.00099500 0.00494200 -0.00700900 0.00099500 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.83172475 1.81798586 17.84761098 T 1 0.00157900 -0.00091500 -0.00386900 0.00157900 -0.00091500 -0.00386900 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.05619043 5.36517593 17.88621602 T 1 0.01027700 0.01188300 -0.00170100 0.01027700 0.01188300 -0.00170100 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.07974925 6.64089422 16.17797308 T 1 0.00483900 -0.00933100 -0.00196900 0.00483900 -0.00933100 -0.00196900 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.99646820 2.99725733 15.98995050 T 1 -0.00096700 0.00211400 0.00747000 -0.00096700 0.00211400 0.00747000 -Pt 7.93553818 4.34702128 17.40283825 T 1 -0.01181700 0.00046100 0.00113400 -0.01181700 0.00046100 0.00113400 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.50767819 7.98617753 17.46739441 T 1 0.00243900 0.00909000 -0.00299200 0.00243900 0.00909000 -0.00299200 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.14714775 8.95730449 18.03413418 T 1 0.00604000 -0.00664300 0.00300300 0.00604000 -0.00664300 0.00300300 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.93203726 12.49790329 17.87528841 T 1 -0.00328600 0.00215200 0.00048700 -0.00328600 0.00215200 0.00048700 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.45371641 13.74109208 15.81400043 T 1 -0.00147700 0.00118000 -0.00126900 -0.00147700 0.00118000 -0.00126900 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.43264943 10.17420767 15.75294890 T 1 -0.00020500 0.00018200 -0.00208800 -0.00020500 0.00018200 -0.00208800 -Pt 1.62701050 11.63371967 17.40435356 T 1 0.00281800 0.00233700 0.00045600 0.00281800 0.00233700 0.00045600 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.34475866 0.87987770 17.41911434 T 1 -0.00420900 0.00109900 0.00144700 -0.00420900 0.00109900 0.00144700 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.99996928 1.79125071 17.88811820 T 1 -0.00546900 0.00179300 -0.00139700 -0.00546900 0.00179300 -0.00139700 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.52659390 5.75499018 18.10885635 T 1 -0.01209000 -0.00065500 -0.00059700 -0.01209000 -0.00065500 -0.00059700 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50341774 6.56033969 15.89146304 T 1 -0.00022600 0.00199600 -0.00100400 -0.00022600 0.00199600 -0.00100400 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.52357887 3.06971026 15.93336302 T 1 -0.00143300 -0.00092600 -0.00412700 -0.00143300 -0.00092600 -0.00412700 -Pt 1.50537890 4.44290091 17.42445945 T 1 0.00911400 0.00041100 0.00268000 0.00911400 0.00041100 0.00268000 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.23613070 8.15030362 17.36090008 T 1 -0.00120700 0.00185000 -0.00456700 -0.00120700 0.00185000 -0.00456700 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.67214338 7.13967881 19.43497686 T 2 -0.04366900 0.00944000 -0.00260500 -0.04366900 0.00944000 -0.00260500 -H 7.50118157 6.73035859 19.75416448 T 2 -0.02385500 -0.02796800 0.05769300 -0.02385500 -0.02796800 0.05769300 -C 9.42603983 8.47422124 17.78624529 T 2 -0.00378600 0.00302800 -0.00460900 -0.00378600 0.00302800 -0.00460900 -H 9.33022111 8.46179615 18.90988484 T 2 -0.01334500 -0.07136900 0.03918200 -0.01334500 -0.07136900 0.03918200 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.60332494 energy=-425.60332494 pbc="T T T" -Y 0.99285486 8.96111676 17.93595542 T 1 0.00397600 -0.00022700 0.00136700 0.00397600 -0.00022700 0.00136700 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.16679343 12.67988197 17.89728708 T 1 0.00132300 0.00110000 -0.00091300 0.00132300 0.00110000 -0.00091300 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.15265936 13.74188282 16.00758044 T 1 -0.00112000 0.00329300 0.00901700 -0.00112000 0.00329300 0.00901700 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.92941080 10.21095347 16.18382902 T 1 0.00331400 0.00275100 -0.00323300 0.00331400 0.00275100 -0.00323300 -Pt 7.67220508 11.80713795 17.38762988 T 1 -0.00723600 -0.00854900 0.00742100 -0.00723600 -0.00854900 0.00742100 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.26390753 0.95844989 17.41865376 T 1 0.00089800 -0.00619900 -0.00259500 0.00089800 -0.00619900 -0.00259500 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.81880787 1.81805088 17.84489465 T 1 0.00736600 -0.00128500 -0.00144000 0.00736600 -0.00128500 -0.00144000 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.00718663 5.31025213 17.89118592 T 1 0.01001300 0.00331000 0.00145000 0.01001300 0.00331000 0.00145000 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.07599277 6.69532803 16.21961842 T 1 0.00128300 -0.00779100 0.00025500 0.00128300 -0.00779100 0.00025500 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.99842594 2.99479676 15.95538873 T 1 -0.00558900 0.00065300 0.00832500 -0.00558900 0.00065300 0.00832500 -Pt 7.97204835 4.33524407 17.39555343 T 1 -0.01397000 0.00486800 0.00149500 -0.01397000 0.00486800 0.00149500 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.50671011 7.94408980 17.47644243 T 1 0.01584500 0.00192900 -0.00239700 0.01584500 0.00192900 -0.00239700 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.12793501 8.96992524 17.99948803 T 1 0.01656400 -0.01826600 0.00763000 0.01656400 -0.01826600 0.00763000 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.95619786 12.50635769 17.87449465 T 1 0.00198300 -0.00161500 -0.00538600 0.00198300 -0.00161500 -0.00538600 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.45661147 13.73870029 15.82597361 T 1 0.00129700 0.00153100 -0.00028000 0.00129700 0.00153100 -0.00028000 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.43517261 10.16651071 15.77120060 T 1 -0.00142700 0.00304600 -0.00229000 -0.00142700 0.00304600 -0.00229000 -Pt 1.60136085 11.62268739 17.39793689 T 1 0.00649700 0.00306900 0.00212400 0.00649700 0.00306900 0.00212400 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.36826352 0.88351172 17.41584553 T 1 -0.00518400 -0.00210500 -0.00154800 -0.00518400 -0.00210500 -0.00154800 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.03494544 1.77377924 17.88271280 T 1 -0.00780700 0.00558300 -0.00528600 -0.00780700 0.00558300 -0.00528600 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.59219845 5.76196354 18.12473003 T 1 -0.02436600 -0.00733800 -0.00860000 -0.02436600 -0.00733800 -0.00860000 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.51259881 6.55213175 15.89422229 T 1 -0.00105900 -0.00409200 -0.00368400 -0.00105900 -0.00409200 -0.00368400 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.51991278 3.07332323 15.94168889 T 1 0.00244100 -0.00675900 -0.00250400 0.00244100 -0.00675900 -0.00250400 -Pt 1.47973834 4.44210911 17.42560037 T 1 0.00435900 -0.00391700 -0.00200700 0.00435900 -0.00391700 -0.00200700 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.23250057 8.12933147 17.37961346 T 1 0.00216900 0.00497000 -0.00496400 0.00216900 0.00497000 -0.00496400 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.79491120 7.13872958 19.39528589 T 2 -0.05235100 -0.00650300 0.03243800 -0.05235100 -0.00650300 0.03243800 -H 7.71121443 6.81315119 19.52478675 T 2 -0.05953600 -0.06637100 0.09170200 -0.05953600 -0.06637100 0.09170200 -C 9.42679680 8.44753088 17.76332368 T 2 -0.00251200 0.00696900 0.00280300 -0.00251200 0.00696900 0.00280300 -H 9.44787749 9.03994036 18.72776962 T 2 -0.00340000 -0.02532100 -0.00066700 -0.00340000 -0.02532100 -0.00066700 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.48854488 energy=-425.48854488 pbc="T T T" -Y 0.97891013 8.94316062 17.93530316 T 1 0.00359500 0.01200500 -0.00541600 0.00359500 0.01200500 -0.00541600 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.15674590 12.67935724 17.89770492 T 1 0.00333000 0.00757600 0.00132500 0.00333000 0.00757600 0.00132500 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.16227229 13.74155080 15.97887402 T 1 -0.00045700 0.00968400 0.00411300 -0.00045700 0.00968400 0.00411300 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.92965407 10.21930966 16.18616194 T 1 0.01228100 0.01104800 -0.02393500 0.01228100 0.01104800 -0.02393500 -Pt 7.66424331 11.85838724 17.38320714 T 1 0.00101800 -0.00767700 -0.00240600 0.00101800 -0.00767700 -0.00240600 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.24790915 0.95577229 17.41855369 T 1 0.00157900 0.00637000 -0.00020700 0.00157900 0.00637000 -0.00020700 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.80285747 1.81701461 17.84455084 T 1 0.00546100 -0.00026700 -0.00114400 0.00546100 -0.00026700 -0.00114400 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.96657763 5.30227313 17.89028614 T 1 0.00423000 0.00323600 -0.00486200 0.00423000 0.00323600 -0.00486200 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.06305150 6.71564671 16.21950188 T 1 0.00381000 -0.00734800 -0.01350000 0.00381000 -0.00734800 -0.01350000 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.01186179 2.98677247 15.92588061 T 1 -0.00141800 -0.00177800 0.00888000 -0.00141800 -0.00177800 0.00888000 -Pt 8.02162364 4.30932240 17.38977051 T 1 -0.01353200 0.01589600 0.00049700 -0.01353200 0.01589600 0.00049700 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.49262396 7.94118539 17.48236920 T 1 0.00911600 -0.00590800 -0.01061200 0.00911600 -0.00590800 -0.01061200 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.09163832 9.05330647 17.96277474 T 1 0.06092400 -0.03428900 -0.01364900 0.06092400 -0.03428900 -0.01364900 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.93858436 12.52707778 17.88373581 T 1 0.00549700 -0.00928500 -0.00791200 0.00549700 -0.00928500 -0.00791200 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.45184416 13.74118127 15.83092244 T 1 0.00626000 -0.00151500 0.00016400 0.00626000 -0.00151500 0.00016400 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.43820017 10.16342749 15.78686375 T 1 -0.00428000 -0.00506100 -0.00489000 -0.00428000 -0.00506100 -0.00489000 -Pt 1.58527868 11.61433812 17.39409220 T 1 0.00666200 0.00410400 0.00532400 0.00666200 0.00410400 0.00532400 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.37596338 0.89989104 17.41276941 T 1 0.00570200 -0.00846100 -0.00140400 0.00570200 -0.00846100 -0.00140400 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.07027922 1.73911197 17.87395840 T 1 -0.00788400 0.01565100 -0.00114200 -0.00788400 0.01565100 -0.00114200 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.69253133 5.78491719 18.13576425 T 1 -0.03747400 -0.01506700 -0.02661300 -0.03747400 -0.01506700 -0.02661300 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.52355225 6.54389659 15.89799733 T 1 0.00166800 0.00211300 0.00016500 0.00166800 0.00211300 0.00016500 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.51230667 3.07880362 15.94303089 T 1 0.00272900 -0.00494800 0.00635800 0.00272900 -0.00494800 0.00635800 -Pt 1.44489431 4.44262040 17.41722430 T 1 0.00522300 0.00108300 0.00569200 0.00522300 0.00108300 0.00569200 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.24092746 8.11325706 17.39030890 T 1 0.00759200 0.00029200 -0.00224700 0.00759200 0.00029200 -0.00224700 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.96947001 7.16983355 19.28360995 T 2 -0.07092800 -0.02042500 0.07298900 -0.07092800 -0.02042500 0.07298900 -H 7.93876279 6.99159552 19.21556957 T 2 -0.09643400 -0.14048600 0.16427700 -0.09643400 -0.14048600 0.16427700 -C 9.41043457 8.46252344 17.76084639 T 2 0.02315000 0.01081100 -0.02885100 0.02315000 0.01081100 -0.02885100 -H 9.44738973 9.13183814 18.67361986 T 2 0.00152200 -0.01841400 -0.00649000 0.00152200 -0.01841400 -0.00649000 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.29695234 energy=-425.29695234 pbc="T T T" -Y 0.97011148 8.92978374 17.93237795 T 1 0.00301300 0.01139200 -0.00018100 0.00301300 0.01139200 -0.00018100 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.15355926 12.67617074 17.89884722 T 1 0.00852500 0.01369400 0.00214200 0.00852500 0.01369400 0.00214200 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.17063686 13.72891472 15.96942335 T 1 0.00556200 0.00637500 -0.00604800 0.00556200 0.00637500 -0.00604800 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.95796231 5.29887883 17.89096556 T 1 -0.00204500 -0.01017100 -0.00402800 -0.00204500 -0.01017100 -0.00402800 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.04978779 6.72383018 16.24353863 T 1 0.01620200 0.00362900 -0.02498800 0.01620200 0.00362900 -0.02498800 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 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8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.03639177 6.71660554 16.27371426 T 1 -0.00451300 -0.01465700 0.00046000 -0.00451300 -0.01465700 0.00046000 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.02539353 2.97150788 15.90062991 T 1 0.00345200 -0.00569800 0.00083300 0.00345200 -0.00569800 0.00083300 -Pt 8.05736328 4.26119122 17.39194485 T 1 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0.00107300 0.00516900 0.00430700 0.00107300 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.09446939 1.69693581 17.86354220 T 1 0.00458600 -0.00244800 -0.00308200 0.00458600 -0.00244800 -0.00308200 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.80010244 5.82936030 18.19198542 T 1 -0.00659000 -0.01676600 -0.00705600 -0.00659000 -0.01676600 -0.00705600 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.52895375 6.53233804 15.89098729 T 1 -0.00223300 -0.00593700 -0.00520500 -0.00223300 -0.00593700 -0.00520500 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.51090089 3.07890793 15.94174666 T 1 -0.00582500 -0.00430700 0.00134900 -0.00582500 -0.00430700 0.00134900 -Pt 1.43250448 4.44424994 17.41252104 T 1 -0.00004200 -0.00089200 0.00027600 -0.00004200 -0.00089200 0.00027600 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.21440649 8.09401276 17.40830981 T 1 -0.00190600 -0.00014900 0.00646400 -0.00190600 -0.00014900 0.00646400 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 7.17787008 7.18289862 19.04575754 T 2 0.02051300 0.01403600 -0.00672900 0.02051300 0.01403600 -0.00672900 -H 8.27766114 7.43871352 18.68398802 T 2 -0.02314300 -0.00637800 0.01388300 -0.02314300 -0.00637800 0.01388300 -C 9.33345310 8.37604534 17.91542024 T 2 0.02705000 0.00375000 -0.01366200 0.02705000 0.00375000 -0.01366200 -H 9.43969290 9.14435354 18.73256982 T 2 -0.00581000 0.00565300 0.01471500 -0.00581000 0.00565300 0.01471500 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-425.61208103 energy=-425.61208103 pbc="T T T" -Y 0.96252100 8.92511588 17.93083593 T 1 -0.03665800 -0.00846400 -0.01143600 -0.03665800 -0.00846400 -0.01143600 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.14921633 12.66823271 17.89709420 T 1 -0.00191800 -0.01650300 -0.00429300 -0.00191800 -0.01650300 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7.65892752 11.86437150 17.38937776 T 1 0.00891200 -0.04064300 -0.00165200 0.00891200 -0.04064300 -0.00165200 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.23904444 0.94628134 17.41790762 T 1 -0.00031300 -0.00942300 -0.00516400 -0.00031300 -0.00942300 -0.00516400 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.79645680 1.81604995 17.84007435 T 1 0.00229300 -0.00081100 -0.00477600 0.00229300 -0.00081100 -0.00477600 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.95642220 5.29897694 17.89021243 T 1 0.00056600 0.00672900 -0.01062000 0.00056600 0.00672900 -0.01062000 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.03444514 6.70400801 16.26001176 T 1 -0.00482800 -0.11375300 -0.11514500 -0.00482800 -0.11375300 -0.11514500 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.02585569 2.97129309 15.89984783 T 1 0.00380600 -0.00855200 -0.00141000 0.00380600 -0.00855200 -0.00141000 -Pt 8.06341618 4.26097376 17.39236081 T 1 0.04485200 -0.00574800 0.00123500 0.04485200 -0.00574800 0.00123500 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.46998728 7.92496105 17.50004050 T 1 -0.02001400 -0.01698300 -0.01060700 -0.02001400 -0.01698300 -0.01060700 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.91634508 9.11519006 18.02036492 T 1 -0.16701100 -0.25346200 0.27457100 -0.16701100 -0.25346200 0.27457100 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.92276349 12.55001118 17.89052477 T 1 0.00904800 0.00135700 -0.00609700 0.00904800 0.00135700 -0.00609700 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.44794713 13.73930213 15.82829933 T 1 0.00373500 0.00010900 -0.00071800 0.00373500 0.00010900 -0.00071800 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.44034958 10.15849295 15.79803645 T 1 -0.00806100 -0.00292300 -0.01385000 -0.00806100 -0.00292300 -0.01385000 -Pt 1.57661762 11.60861955 17.39454627 T 1 -0.00138200 0.00166800 0.00146900 -0.00138200 0.00166800 0.00146900 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.37848617 0.91174537 17.40943461 T 1 0.01017700 0.00457000 0.00137500 0.01017700 0.00457000 0.00137500 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.09650045 1.69638243 17.86225438 T 1 0.01952500 0.00405500 -0.01564800 0.01952500 0.00405500 -0.01564800 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79306984 5.82723187 18.20563606 T 1 -0.06716800 -0.03058100 0.12693500 -0.06716800 -0.03058100 0.12693500 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.52839760 6.53231804 15.88821645 T 1 -0.00521100 -0.00153100 -0.02913200 -0.00521100 -0.00153100 -0.02913200 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.50941097 3.07744506 15.94017592 T 1 -0.01705400 -0.01609700 -0.00497300 -0.01705400 -0.01609700 -0.00497300 -Pt 1.43303360 4.44542710 17.41198459 T 1 0.00324200 0.01209000 -0.00583900 0.00324200 0.01209000 -0.00583900 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.19878116 8.09874675 17.40254199 T 1 -0.11573300 0.04339100 -0.04911100 -0.11573300 0.04339100 -0.04911100 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 7.04143603 7.18783198 19.05348798 T 2 -1.11134700 0.04527400 0.07011900 -1.11134700 0.04527400 0.07011900 -H 8.50556233 7.55116230 18.58046181 T 2 1.78931400 0.88689700 -0.82051600 1.78931400 0.88689700 -0.82051600 -C 9.28975199 8.33871752 17.97564918 T 2 -0.34730600 -0.30505700 0.47259800 -0.34730600 -0.30505700 0.47259800 -H 9.43987466 9.14909148 18.73565603 T 2 -0.00387800 0.03000600 0.05461700 -0.00387800 0.03000600 0.05461700 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-426.21712076 energy=-426.21712076 pbc="T T T" -Y 0.96510937 8.92378033 17.92707958 T 1 -0.00116900 0.00305100 -0.00413300 -0.00116900 0.00305100 -0.00413300 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.14535702 12.66015336 17.89494927 T 1 0.00166200 -0.01235700 -0.00481100 0.00166200 -0.01235700 -0.00481100 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.16920034 13.70219066 15.97611037 T 1 -0.00620900 -0.02484300 0.00825300 -0.00620900 -0.02484300 0.00825300 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.86946510 10.09404317 16.29895109 T 1 -0.05727400 -0.04020300 0.01767400 -0.05727400 -0.04020300 0.01767400 -Pt 7.66145868 11.85001555 17.39264349 T 1 -0.00483200 -0.03924000 0.00006600 -0.00483200 -0.03924000 0.00006600 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.23772267 0.94080038 17.41656465 T 1 0.00129800 -0.01479700 -0.00581900 0.00129800 -0.01479700 -0.00581900 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.79387774 1.81768273 17.83915317 T 1 -0.00452400 0.00227600 -0.00175300 -0.00452400 0.00227600 -0.00175300 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.95795220 5.29708353 17.88548336 T 1 0.00173100 0.00438600 -0.01099900 0.00173100 0.00438600 -0.01099900 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.04239212 6.68884619 16.22266416 T 1 0.00973300 -0.04656500 -0.09023100 0.00973300 -0.04656500 -0.09023100 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.02463238 2.97075166 15.90133185 T 1 0.00192300 -0.00945800 0.00755900 0.00192300 -0.00945800 0.00755900 -Pt 8.06870789 4.27844305 17.39328019 T 1 0.00624900 0.03709700 0.00107200 0.00624900 0.03709700 0.00107200 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.48002264 7.92764361 17.49635936 T 1 0.02672100 -0.01568800 -0.03828600 0.02672100 -0.01568800 -0.03828600 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.88552250 9.06995943 18.07279489 T 1 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0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.43722716 10.16108934 15.79226032 T 1 -0.00784200 0.00942200 -0.01999500 -0.00784200 0.00942200 -0.01999500 -Pt 1.57574574 11.61095298 17.39407241 T 1 -0.00455100 0.00029600 -0.00060800 -0.00455100 0.00029600 -0.00060800 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.38368717 0.91237915 17.40841291 T 1 0.01871000 0.00732300 -0.00385700 0.01871000 0.00732300 -0.00385700 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.10161173 1.70838166 17.85999289 T 1 0.01733400 0.02452200 -0.01118300 0.01733400 0.02452200 -0.01118300 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.73797969 5.79555389 18.21136971 T 1 -0.11773800 -0.06919500 0.01142300 -0.11773800 -0.06919500 0.01142300 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.52126382 6.53302002 15.87437423 T 1 -0.01636200 -0.00913000 -0.03754100 -0.01636200 -0.00913000 -0.03754100 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.50540900 3.07490341 15.93806444 T 1 -0.01751300 -0.01193000 -0.01054100 -0.01751300 -0.01193000 -0.01054100 -Pt 1.43802385 4.44765907 17.41207457 T 1 0.01239600 0.00326700 0.00111900 0.01239600 0.00326700 0.00111900 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.15645631 8.10548084 17.39301596 T 1 -0.11597500 0.01617100 -0.01857800 -0.11597500 0.01617100 -0.01857800 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.82792294 7.22889381 19.10379547 T 2 -0.50652600 0.09858800 0.11673100 -0.50652600 0.09858800 0.11673100 -H 8.76499897 7.57785057 18.54929105 T 2 0.61869100 0.05299800 -0.06171500 0.61869100 0.05299800 -0.06171500 -C 9.32280796 8.38121703 17.98158652 T 2 0.10158900 0.08113400 0.01428800 0.10158900 0.08113400 0.01428800 -H 9.45172679 9.18764879 18.74531440 T 2 0.02792100 0.10671400 0.04015900 0.02792100 0.10671400 0.04015900 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-426.42191627 energy=-426.42191627 pbc="T T T" -Y 0.98928380 8.92835911 17.93007311 T 1 0.01771500 0.00764800 -0.00298800 0.01771500 0.00764800 -0.00298800 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.14143597 12.64714233 17.88936243 T 1 0.00158200 -0.00797800 0.00403400 0.00158200 -0.00797800 0.00403400 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.15784593 13.69579619 15.99281955 T 1 -0.00468900 -0.00895600 0.00534500 -0.00468900 -0.00895600 0.00534500 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.85069443 10.08998235 16.29870982 T 1 -0.00127200 -0.01480200 0.00118700 -0.00127200 -0.01480200 0.00118700 -Pt 7.65876310 11.81255677 17.39793703 T 1 0.00241900 -0.02351900 -0.00022900 0.00241900 -0.02351900 -0.00022900 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.23603135 0.92972092 17.41339341 T 1 -0.00023500 -0.00571200 0.00113800 -0.00023500 -0.00571200 0.00113800 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.78130221 1.82704527 17.83917169 T 1 -0.00408600 0.00063700 -0.00262100 -0.00408600 0.00063700 -0.00262100 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 11.98514522 5.32252465 17.87689877 T 1 0.01453800 0.00419400 -0.00906700 0.01453800 0.00419400 -0.00906700 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.04943399 6.69682453 16.20035179 T 1 0.01229100 -0.00596500 -0.01345800 0.01229100 -0.00596500 -0.01345800 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 10.01944692 2.98254916 15.92546864 T 1 -0.00506300 -0.00222200 0.00847500 -0.00506300 -0.00222200 0.00847500 -Pt 8.03575533 4.32242294 17.38865399 T 1 -0.02011700 0.03365400 -0.00569000 -0.02011700 0.03365400 -0.00569000 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 11.51050232 7.95501189 17.47973633 T 1 0.01892800 0.01047100 0.00624600 0.01892800 0.01047100 0.00624600 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.87185217 9.01259799 18.12075561 T 1 -0.00072000 -0.03872100 0.03613600 -0.00072000 -0.03872100 0.03613600 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 4.93648617 12.54920807 17.88324423 T 1 0.00510200 -0.00703900 -0.00503500 0.00510200 -0.00703900 -0.00503500 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.44892617 13.74789298 15.83406702 T 1 0.00653200 0.00012800 -0.00158200 0.00653200 0.00012800 -0.00158200 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.43610176 10.16804076 15.78121967 T 1 -0.00530600 0.00629600 -0.01041400 -0.00530600 0.00629600 -0.01041400 -Pt 1.57669246 11.61663065 17.39135174 T 1 0.00651900 0.00716800 -0.00304800 0.00651900 0.00716800 -0.00304800 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.39836412 0.91545108 17.40427975 T 1 0.01205600 -0.00135300 -0.00205700 0.01205600 -0.00135300 -0.00205700 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 7.10190598 1.74614025 17.86035601 T 1 0.00204200 0.01720700 0.00121700 0.00204200 0.01720700 0.00121700 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.64750822 5.78059052 18.22856597 T 1 -0.05464400 -0.00615100 0.00460000 -0.05464400 -0.00615100 0.00460000 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50650339 6.53396296 15.85370351 T 1 -0.00907400 0.00367100 -0.01473700 -0.00907400 0.00367100 -0.01473700 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Y 3.50093018 3.07206749 15.93242766 T 1 -0.00594600 -0.00572700 0.00001100 -0.00594600 -0.00572700 0.00001100 -Pt 1.45756193 4.45081570 17.41624427 T 1 0.01419500 0.00315300 0.00405200 0.01419500 0.00315300 0.00405200 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Pt 4.09547080 8.11688954 17.39473476 T 1 -0.03405200 0.00088900 0.00045600 -0.03405200 0.00088900 0.00045600 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -O 6.59047515 7.26354833 19.21997339 T 2 -0.15404800 0.01477600 0.07527800 -0.15404800 0.01477600 0.07527800 -H 8.98859101 7.54974594 18.62083261 T 2 0.13716500 -0.02562900 0.07355200 0.13716500 -0.02562900 0.07355200 -C 9.36117219 8.40148684 18.00239173 T 2 0.04114900 0.03310700 -0.01953700 0.04114900 0.03310700 -0.01953700 -H 9.46010451 9.24431773 18.73541375 T 2 0.01118500 0.04365200 -0.00206200 0.01118500 0.04365200 -0.00206200 -68 -Lattice="13.167581558227539 -9.874104351638831e-32 -8.062818215849815e-16 8.739552012685086e-16 14.272771835327148 -8.739552012685086e-16 -0.0 4.7629234371348705e-15 38.89221954345703" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-426.46804446 energy=-426.46804446 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-426.48754171 pbc="T T T" -Y 1.04185178 8.96072289 17.94611827 T 1 -0.02034800 -0.00014100 0.00147700 -0.02034800 -0.00014100 0.00147700 0.00000000 -Y 10.32301224 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.11980700 -0.17621300 -0.23021300 0.00000000 -Y 12.14431474 12.62239387 17.89243223 T 1 -0.00095700 -0.00373100 0.00179300 -0.00095700 -0.00373100 0.00179300 0.00000000 -Y 8.76697541 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.08569600 -0.10127900 -0.35540800 0.00000000 -Y 10.00404513 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03232200 -0.05885800 0.46989600 0.00000000 -Y 0.12835896 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.03604700 0.04276300 0.08908900 0.00000000 -Y 9.15046587 13.67202596 16.00781043 T 1 0.00343200 0.01161600 0.00459200 0.00343200 0.01161600 0.00459200 0.00000000 -Y 12.37783778 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.05999700 0.11699500 0.10385100 0.00000000 -Y 12.37783778 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.00112300 0.08282300 0.04331400 0.00000000 -Y 9.08594239 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.02982000 -0.05814500 0.43079700 0.00000000 -Y 0.12835896 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 -0.18663000 -0.14807800 0.35065100 0.00000000 -Y 9.85450325 10.06416480 16.29951196 T 1 -0.00553700 0.00775200 0.00951400 -0.00553700 0.00775200 0.00951400 0.00000000 -Pt 7.66998244 11.74902376 17.40538819 T 1 -0.00791700 0.00283800 -0.00259900 -0.00791700 0.00283800 -0.00259900 0.00000000 -Pt 11.51266849 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.11461000 0.02155700 -0.39757000 0.00000000 -Pt 11.21943041 0.89762141 17.41441868 T 1 -0.00040900 0.00641600 0.00638700 -0.00040900 0.00641600 0.00638700 0.00000000 -Pt 0.99352849 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.01648100 -0.04531800 -0.21491000 0.00000000 -Y 0.74523005 1.84417150 17.83035610 T 1 0.00291500 -0.00560900 0.01329900 0.00291500 -0.00560900 0.01329900 0.00000000 -Y 10.32301224 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.21200300 0.01016800 -0.24871000 0.00000000 -Y 12.10585280 5.38172898 17.89510011 T 1 -0.00634200 -0.00337900 -0.01671100 -0.00634200 -0.00337900 -0.01671100 0.00000000 -Y 8.76697541 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.23981300 -0.05877300 -0.11861000 0.00000000 -Y 10.00404513 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.02672600 -0.06730500 0.43135200 0.00000000 -Y 0.12835896 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01020400 0.08208800 0.07300700 0.00000000 -Y 9.08960800 6.68629559 16.22825064 T 1 -0.00811100 0.01955200 0.00244900 -0.00811100 0.01955200 0.00244900 0.00000000 -Y 12.37783778 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.04891400 0.14183800 0.06143900 0.00000000 -Y 12.37783778 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.03166100 0.11333000 0.10251500 0.00000000 -Y 9.08594239 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.02568200 -0.07715400 0.42745600 0.00000000 -Y 0.12835896 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.13866400 -0.17863000 0.15364500 0.00000000 -Y 10.02598470 3.00353120 15.98050110 T 1 -0.00491500 0.01425500 0.00215200 -0.00491500 0.01425500 0.00215200 0.00000000 -Pt 7.95632743 4.35375548 17.37707547 T 1 -0.01951000 0.00339800 0.00175300 -0.01951000 0.00339800 0.00175300 0.00000000 -Pt 11.51266849 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.04597300 0.03638700 -0.22775600 0.00000000 -Pt 11.56501830 7.99585741 17.48721180 T 1 -0.01503100 0.00563700 -0.00339400 -0.01503100 0.00563700 -0.00339400 0.00000000 -Pt 0.99352849 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.10205200 -0.03790600 -0.25404200 0.00000000 -Y 6.88937199 8.92043378 18.16650886 T 1 -0.00970300 0.03658200 -0.01356700 -0.00970300 0.03658200 -0.01356700 0.00000000 -Y 3.73922170 12.21383175 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.00218200 0.09850300 -0.74024200 0.00000000 -Y 4.95782188 12.52168732 17.87990633 T 1 -0.00104200 0.00266800 -0.00927200 -0.00104200 0.00266800 -0.00927200 0.00000000 -Y 2.18318475 1.50925311 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.03110600 0.07761100 -0.51864100 0.00000000 -Y 3.42025483 10.11848423 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03099300 -0.05217000 0.42401200 0.00000000 -Y 6.71214974 11.12187847 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00168600 0.13054200 0.03409400 0.00000000 -Y 2.46226170 13.76311481 15.83949784 T 1 -0.00209800 0.00414200 -0.00989400 -0.00209800 0.00414200 -0.00989400 0.00000000 -Y 5.79404748 0.41729983 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02185400 -0.11405400 0.23103200 0.00000000 -Y 5.79404748 0.41729983 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.01602400 0.08553800 0.06166400 0.00000000 -Y 2.50215161 13.68667707 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01963300 -0.07595100 0.42817500 0.00000000 -Y 6.71214974 11.12187847 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02359400 0.13560100 0.27691500 0.00000000 -Y 3.43745506 10.17758748 15.75805369 T 1 0.00020500 -0.00019200 0.00635300 0.00020500 -0.00019200 0.00635300 0.00000000 -Pt 1.59659262 11.64065662 17.38672574 T 1 0.00499400 -0.00820400 0.00976200 0.00499400 -0.00820400 0.00976200 0.00000000 -Pt 4.92887795 9.62984279 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.01241500 -0.03310000 -0.29031400 0.00000000 -Pt 4.44855541 0.90093784 17.40228493 T 1 -0.01928700 0.00014800 0.00043500 -0.01928700 0.00014800 0.00043500 0.00000000 -Pt 7.57731927 13.19803580 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.03638000 -0.03581500 -0.29756800 0.00000000 -Y 7.13447034 1.75402360 17.86794949 T 1 -0.02758200 0.00586800 0.00430500 -0.02758200 0.00586800 0.00430500 0.00000000 -Y 3.73922170 5.07744559 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.03785900 -0.02112900 -0.67051200 0.00000000 -Y 5.50372088 5.74764168 18.22549661 T 1 0.01205400 0.02432600 0.02501100 0.01205400 0.02432600 0.02501100 0.00000000 -Y 2.18318475 8.64563903 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.00645000 -0.09435600 -0.73339900 0.00000000 -Y 3.42025483 2.98209819 9.98236436 F 0 0.00000000 0.00000000 0.00000000 0.03376200 -0.06551900 0.42749900 0.00000000 -Y 6.71214974 3.98549232 11.18356962 F 0 0.00000000 0.00000000 0.00000000 -0.00255000 0.09263600 0.11518900 0.00000000 -Y 2.49393605 6.54552454 15.84716036 T 1 -0.00724400 -0.00349700 0.00180800 -0.00724400 -0.00349700 0.00180800 0.00000000 -Y 5.79404748 7.55368575 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.02351500 -0.08477200 0.25554200 0.00000000 -Y 5.79404748 7.55368575 11.18356962 F 0 0.00000000 0.00000000 0.00000000 0.04233600 0.04209200 0.08079900 0.00000000 -Y 2.50215161 6.55029162 9.98236436 F 0 0.00000000 0.00000000 0.00000000 -0.01938000 -0.05986900 0.43368800 0.00000000 -Y 6.71214974 3.98549232 14.84389181 F 0 0.00000000 0.00000000 0.00000000 0.19490900 0.24923800 0.21847400 0.00000000 -Y 3.50387974 3.05478865 15.92957912 T 1 0.01109700 0.00250200 -0.00630700 0.01109700 0.00250200 -0.00630700 0.00000000 -Pt 1.53557943 4.44892274 17.43788419 T 1 0.00369100 -0.00677400 -0.00651300 0.00369100 -0.00677400 -0.00651300 0.00000000 -Pt 4.92887795 2.49345693 13.01373167 F 0 0.00000000 0.00000000 0.00000000 0.08247200 -0.01225000 -0.17754800 0.00000000 -Pt 4.06603015 8.14673346 17.39516725 T 1 0.00048500 -0.00715500 -0.00878200 0.00048500 -0.00715500 -0.00878200 0.00000000 -Pt 7.57731927 6.06164989 13.01373167 F 0 0.00000000 0.00000000 0.00000000 -0.11409800 0.01744300 -0.27771200 0.00000000 -O 6.37850637 7.24335595 19.27882197 T 2 -0.01208400 -0.04704400 -0.01079700 -0.01208400 -0.04704400 -0.01079700 0.00000000 -H 9.18160632 7.58245649 18.78083186 T 2 -0.01162200 0.00383600 0.01448700 -0.01162200 0.00383600 0.01448700 0.00000000 -C 9.41245155 8.39911606 18.05662629 T 2 -0.00739400 0.00242000 0.00255600 -0.00739400 0.00242000 0.00255600 0.00000000 -H 9.47944398 9.32374342 18.69283613 T 2 -0.00881100 0.01126300 0.00876100 -0.00881100 0.01126300 0.00876100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz deleted file mode 100644 index 4a033cb3b..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_517_4306_4_211-0.xyz +++ /dev/null @@ -1,1030 +0,0 @@ -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-491.7689253 energy=-491.7689253 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-491.7710883 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.06973100 -0.07378800 0.30892800 0.00000000 -Ga 7.81934442 2.18316206 13.49324993 T 1 0.00203900 -0.00969700 0.01074600 0.00203900 -0.00969700 0.01074600 0.00000000 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01845500 0.35002800 -0.36905900 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.03175600 -0.20241600 0.00709200 0.00000000 -Ga 4.79443270 12.81166693 11.12217031 T 1 0.00833400 -0.02750200 -0.01008500 0.00833400 -0.02750200 -0.01008500 0.00000000 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00097200 -0.91604500 0.80248500 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.03840600 0.45752900 0.60031300 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.06161400 -0.01982000 -0.22969300 0.00000000 -Ir 3.26827375 10.84886464 11.95896111 T 1 0.01643600 0.00243400 -0.01716400 0.01643600 0.00243400 -0.01716400 0.00000000 -Ir 6.30008159 10.82769007 11.95782833 T 1 -0.00760300 0.00248200 0.00638600 -0.00760300 0.00248200 0.00638600 0.00000000 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.04026000 0.47676900 0.58622000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.07297700 -0.01143300 -0.20704100 0.00000000 -Ir 6.32772793 0.13899526 14.01063450 T 1 -0.00355900 -0.01316900 0.03007100 -0.00355900 -0.01316900 0.03007100 0.00000000 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.02270700 0.38959100 -0.29325200 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.08096400 -0.02567700 -0.13922100 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.10477800 0.10889200 0.03406000 0.00000000 -Ir 9.42250374 0.22559379 13.99283356 T 1 -0.01290100 0.00090900 0.00775900 -0.01290100 0.00090900 0.00775900 0.00000000 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.00241400 0.31330100 -0.35325000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00223800 -0.12482900 -0.08098200 0.00000000 -Zn 1.74018083 12.80262876 11.13365571 T 1 0.02199200 -0.00639300 -0.02058500 0.02199200 -0.00639300 -0.02058500 0.00000000 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00843600 -0.50124200 0.08186200 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.01478100 -0.07380500 0.00547900 0.00000000 -Zn 10.90384018 2.32770957 13.67512083 T 1 0.00494600 0.00113300 0.01085100 0.00494600 0.00113300 0.01085100 0.00000000 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00072400 0.00389400 -0.78660500 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.01089500 -0.12844000 0.43931100 0.00000000 -Ga 4.78447139 8.97322688 12.94860404 T 1 0.00585500 -0.02932100 -0.01111700 0.00585500 -0.02932100 -0.01111700 0.00000000 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.04767300 0.33857400 -0.41448500 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.01239600 -0.10140500 -0.21069800 0.00000000 -Ga 7.83097870 5.98233127 11.63656691 T 1 -0.04070500 0.02152100 0.00446500 -0.04070500 0.02152100 0.00446500 0.00000000 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.01741100 -0.94836800 0.79419800 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.00653300 0.51133000 0.53544800 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.06402200 -0.03021000 -0.18296600 0.00000000 -Ir 6.22985660 4.07112098 12.66946950 T 1 0.01069700 0.00289400 -0.01730600 0.01069700 0.00289400 -0.01730600 0.00000000 -Ir 9.32496513 4.04415342 12.53328836 T 1 0.00753900 -0.01534200 0.00644200 0.00753900 -0.01534200 0.00644200 0.00000000 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00786500 0.49651900 0.60058500 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.11825200 -0.26687300 -0.37557500 0.00000000 -Ir 3.30543879 6.91705025 13.48974316 T 1 -0.00857900 0.01781800 0.03562600 -0.00857900 0.01781800 0.03562600 0.00000000 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00224600 0.35404600 -0.32640200 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.16639700 0.14833500 -0.08168000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.15874600 -0.01669600 -0.00509900 0.00000000 -Ir 6.30782792 6.84728930 13.44567815 T 1 -0.00681200 0.00199600 0.01377200 -0.00681200 0.00199600 0.01377200 0.00000000 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00450900 0.34976800 -0.29208200 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.02781800 -0.10713600 -0.13393300 0.00000000 -Zn 4.77219032 6.08011191 11.54578532 T 1 0.02336900 -0.00574400 0.01746800 0.02336900 -0.00574400 0.01746800 0.00000000 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00911500 -0.52461500 0.08316300 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.16103500 -0.06702100 0.19575000 0.00000000 -Zn 7.78372763 9.09712748 13.14473745 T 1 0.00268900 -0.02619100 0.00087400 0.00268900 -0.02619100 0.00087400 0.00000000 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.00261800 -0.01245600 -0.85665300 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.04240000 -0.09397700 0.29125200 0.00000000 -Ga 1.74401370 2.22209721 13.48203770 T 1 0.01115500 0.00643500 -0.00202000 0.01115500 0.00643500 -0.00202000 0.00000000 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01180900 0.36512900 -0.37225100 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.01828000 -0.19774600 -0.00820400 0.00000000 -Ga -1.34915009 12.80481771 11.14141233 T 1 0.00691900 -0.01003100 -0.00682000 0.00691900 -0.01003100 -0.00682000 0.00000000 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00213500 -0.92780100 0.81079600 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.01852100 0.48271100 0.60683600 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.06564400 -0.01302400 -0.12233000 0.00000000 -Ir -2.85941158 10.82453056 11.97864340 T 1 -0.02683700 0.00871800 -0.02375600 -0.02683700 0.00871800 -0.02375600 0.00000000 -Ir 0.18562242 10.84199230 11.97458513 T 1 0.00348800 -0.00291000 -0.00540600 0.00348800 -0.00291000 -0.00540600 0.00000000 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.02389500 0.48340700 0.62140300 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.03746300 -0.00533600 -0.15453400 0.00000000 -Ir 0.17555633 0.24678989 13.99481751 T 1 0.00490300 0.00117100 0.01463300 0.00490300 0.00117100 0.01463300 0.00000000 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00305100 0.31119900 -0.33099300 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.07058300 0.11661900 0.00095700 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.06375200 0.01383200 -0.16077700 0.00000000 -Ir 3.20124430 0.16718004 14.01707480 T 1 0.02082400 -0.02020700 0.03332400 0.02082400 -0.02020700 0.03332400 0.00000000 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.02503600 0.38530500 -0.29176900 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00002700 -0.14299600 -0.08511200 0.00000000 -Zn -4.40506853 12.79654025 11.13229806 T 1 -0.01238800 -0.04187200 -0.02191400 -0.01238800 -0.04187200 -0.02191400 0.00000000 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.01263300 -0.50574200 0.08357500 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.00032200 -0.08651600 0.12883200 0.00000000 -Zn 4.78096356 2.13954046 13.64844057 T 1 0.00003000 -0.00481000 -0.00240100 0.00003000 -0.00481000 -0.00240100 0.00000000 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 -0.00841800 -0.00919300 -0.80081700 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.01173500 -0.07734600 0.35241900 0.00000000 -Ga -1.35019551 8.95593305 12.95473722 T 1 0.00678900 0.03528400 -0.01161500 0.00678900 0.03528400 -0.01161500 0.00000000 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.03315800 0.34902800 -0.40258700 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00464400 -0.20040700 0.04417000 0.00000000 -Ga 1.76124531 6.00053929 11.67515827 T 1 0.00228600 0.02409500 0.00822200 0.00228600 0.02409500 0.00822200 0.00000000 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.00378400 -0.94896900 0.81005600 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.00439800 0.48565500 0.58793200 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.23494000 -0.25976100 -0.40580700 0.00000000 -Ir 0.23579819 4.07240348 12.52764643 T 1 0.00145100 -0.03471300 -0.02127700 0.00145100 -0.03471300 -0.02127700 0.00000000 -Ir 3.35814646 4.08245870 12.65106332 T 1 -0.00223600 -0.02080600 0.00943300 -0.00223600 -0.02080600 0.00943300 0.00000000 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.02169300 0.51304900 0.56465900 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00983100 0.01821100 -0.05287600 0.00000000 -Ir -3.01901437 6.99450629 13.42765223 T 1 0.00805400 0.01401500 0.00529300 0.00805400 0.01401500 0.00529300 0.00000000 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.04046000 0.35608200 -0.32585500 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.08185100 -0.08087600 -0.09570900 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.08098700 -0.06243000 -0.10850300 0.00000000 -Ir 0.29779721 7.01448395 13.41575129 T 1 -0.03198700 -0.00133500 0.01328600 -0.03198700 -0.00133500 0.01328600 0.00000000 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.04198400 0.36301100 -0.34132700 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.03664500 -0.11673200 -0.12252500 0.00000000 -Zn -1.34558494 6.00988176 11.74582248 T 1 0.00020600 0.00649600 -0.02402900 0.00020600 0.00649600 -0.02402900 0.00000000 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00088900 -0.51224700 0.08110500 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.15532800 -0.01495800 0.22833400 0.00000000 -Zn 1.76480635 9.08847717 13.09249355 T 1 0.01660700 -0.00462600 0.01988500 0.01660700 -0.00462600 0.01988500 0.00000000 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00996400 0.00497900 -0.79155800 0.00000000 -H 3.84733173 7.29859422 16.22305160 T 2 -0.01245900 0.01645400 -0.00309800 -0.01245900 0.01645400 -0.00309800 0.00000000 -H 2.31551961 7.42589879 16.00833972 T 2 -0.01494800 -0.02803300 -0.00932400 -0.01494800 -0.02803300 -0.00932400 0.00000000 -O 3.06597840 6.80726103 15.90226511 T 2 0.03661600 -0.00753500 -0.00354200 0.03661600 -0.00753500 -0.00354200 0.00000000 -C 4.82301161 5.34859002 13.80745995 T 2 0.00909300 0.01076200 -0.00472900 0.00909300 0.01076200 -0.00472900 0.00000000 -H 4.79050130 5.08111140 14.88342739 T 2 -0.00171000 -0.00284200 -0.00735800 -0.00171000 -0.00284200 -0.00735800 0.00000000 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.40621479 energy=-491.40621479 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85149276 2.15261676 13.52796000 T 1 -0.00074000 0.00802700 -0.00469700 -0.00074000 0.00802700 -0.00469700 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79635165 12.84750434 11.07808400 T 1 -0.00006800 0.00548500 -0.00622700 -0.00006800 0.00548500 -0.00622700 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25326871 10.93593972 11.94058334 T 1 0.00264200 0.00445200 0.00222100 0.00264200 0.00445200 0.00222100 -Ir 6.32493395 10.91167086 11.94379793 T 1 -0.00097600 0.00193600 0.00155800 -0.00097600 0.00193600 0.00155800 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.26854574 0.17056082 14.02058539 T 1 0.00796700 -0.01447500 -0.00012700 0.00796700 -0.01447500 -0.00012700 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.43981189 0.17829749 14.00341773 T 1 -0.00167100 -0.00315900 -0.00394800 -0.00167100 -0.00315900 -0.00394800 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71833214 12.85718800 11.12574779 T 1 0.00119500 -0.00759600 -0.00296300 0.00119500 -0.00759600 -0.00296300 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.91021523 2.29336084 13.70630596 T 1 0.00027500 -0.00655300 0.00361400 0.00027500 -0.00655300 0.00361400 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78508964 9.11754555 12.85898996 T 1 -0.00580500 0.00786900 0.01299900 -0.00580500 0.00786900 0.01299900 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.83315870 5.93689261 11.66641235 T 1 0.01083900 -0.00728400 -0.00812600 0.01083900 -0.00728400 -0.00812600 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.29995596 3.96787151 12.53336200 T 1 -0.00653000 0.00370500 0.01662400 -0.00653000 0.00370500 0.01662400 -Ir 9.37570640 4.00512893 12.52384091 T 1 0.00277000 -0.00900100 0.00618000 0.00277000 -0.00900100 0.00618000 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25991184 7.10730207 13.52287323 T 1 -0.01185300 -0.00739100 -0.00016400 -0.01185300 -0.00739100 -0.00016400 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.44071591 7.11418240 13.47319052 T 1 -0.00130000 -0.02355500 -0.02144900 -0.00130000 -0.02355500 -0.02144900 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78089475 6.00405177 11.69989756 T 1 0.00028700 -0.00028200 -0.01995300 0.00028700 -0.00028200 -0.01995300 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84715895 9.34792564 13.28424677 T 1 0.01123600 0.01096000 -0.00486100 0.01123600 0.01096000 -0.00486100 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.71298374 2.17180514 13.52555369 T 1 0.00571800 -0.00912700 0.00248800 0.00571800 -0.00912700 0.00248800 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33940728 12.85257577 11.09413942 T 1 0.00369400 0.01266100 -0.01500600 0.00369400 0.01266100 -0.01500600 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.83719887 10.89660804 11.95475882 T 1 0.01345300 0.00880400 0.00008000 0.01345300 0.00880400 0.00008000 -Ir 0.17117923 10.90653360 11.95114514 T 1 -0.01102300 0.00800300 0.00349200 -0.01102300 0.00800300 0.00349200 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.15164554 0.19202740 14.01182647 T 1 0.00660500 -0.00775100 -0.00188800 0.00660500 -0.00775100 -0.00188800 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.27905441 0.17935308 14.02316425 T 1 -0.00439500 -0.00838800 -0.00151400 -0.00439500 -0.00838800 -0.00151400 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38247991 12.84935279 11.12528708 T 1 0.00190400 -0.00324300 -0.00153800 0.00190400 -0.00324300 -0.00153800 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78046686 2.23731858 13.71064750 T 1 0.00151900 -0.01340200 -0.00089100 0.00151900 -0.01340200 -0.00089100 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33952032 9.02773303 12.93091881 T 1 0.00535700 -0.00533400 0.00196200 0.00535700 -0.00533400 0.00196200 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.76757635 5.97570542 11.70519344 T 1 -0.00543400 -0.01024000 -0.01309100 -0.00543400 -0.01024000 -0.01309100 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.20156973 4.03270777 12.51971760 T 1 -0.00180700 -0.00863500 0.00444900 -0.00180700 -0.00863500 0.00444900 -Ir 3.26290895 3.96521548 12.52837590 T 1 0.00130500 -0.00424400 0.00970000 0.00130500 -0.00424400 0.00970000 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.08395919 7.13670035 13.42213346 T 1 -0.00101300 -0.00295800 0.00040800 -0.00101300 -0.00295800 0.00040800 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.36069520 7.13554312 13.40810152 T 1 0.01861700 0.00233800 -0.00712300 0.01861700 0.00233800 -0.00712300 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.34148405 6.02658327 11.81273604 T 1 0.00126300 -0.00177800 0.01036400 0.00126300 -0.00177800 0.01036400 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.74296363 9.26093256 13.14104179 T 1 -0.00451600 0.00844700 -0.00065000 -0.00451600 0.00844700 -0.00065000 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.00202917 6.96171149 16.05680359 T 2 -0.08826700 0.04452700 0.19500800 -0.08826700 0.04452700 0.19500800 -H 2.54334761 6.42733458 16.18739882 T 2 -0.03534800 -0.05739500 0.04902800 -0.03534800 -0.05739500 0.04902800 -O 3.06300468 7.20735610 15.91527938 T 2 -0.01969800 -0.00734700 0.03646600 -0.01969800 -0.00734700 0.03646600 -C 4.90471464 6.10233382 14.07905840 T 2 -0.01836000 -0.08717600 -0.11111100 -0.01836000 -0.08717600 -0.11111100 -H 4.89835989 5.30022440 14.84327610 T 2 0.01037100 0.07606900 0.06590100 0.01037100 0.07606900 0.06590100 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.18463943 energy=-491.18463943 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85510889 2.15630509 13.52835015 T 1 0.00153700 -0.01053700 0.00323700 0.00153700 -0.01053700 0.00323700 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79541817 12.84403672 11.07864441 T 1 0.00145400 0.00414200 -0.00382600 0.00145400 0.00414200 -0.00382600 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.24713760 10.93537888 11.94135305 T 1 0.00650500 -0.00206000 -0.00345900 0.00650500 -0.00206000 -0.00345900 -Ir 6.32760284 10.91163894 11.94167045 T 1 0.00680200 0.00696900 -0.00639700 0.00680200 0.00696900 -0.00639700 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25859055 0.18345647 14.01629895 T 1 0.00236400 -0.00820000 0.00729600 0.00236400 -0.00820000 0.00729600 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44473524 0.18435530 14.00277077 T 1 0.00049200 -0.00365800 -0.00174600 0.00049200 -0.00365800 -0.00174600 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71641413 12.85894600 11.13181148 T 1 -0.00150500 0.00451000 -0.01088800 -0.00150500 0.00451000 -0.01088800 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90754698 2.30521172 13.69941563 T 1 0.00133900 -0.01163500 0.00866000 0.00133900 -0.01163500 0.00866000 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78523771 9.11297766 12.84031120 T 1 0.01292900 0.03500600 0.03168300 0.01292900 0.03500600 0.03168300 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.81885620 5.94906105 11.67022391 T 1 0.03630900 -0.05875000 -0.04757400 0.03630900 -0.05875000 -0.04757400 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.30701308 3.96222375 12.51986299 T 1 -0.00147400 -0.00430700 0.02030100 -0.00147400 -0.00430700 0.02030100 -Ir 9.37205108 4.01900393 12.52061624 T 1 0.00671800 -0.01841100 0.00583100 0.00671800 -0.01841100 0.00583100 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.27378779 7.11246321 13.52931961 T 1 0.00194400 -0.00437200 -0.02332500 0.00194400 -0.00437200 -0.02332500 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.43504548 7.12837382 13.50553828 T 1 0.14769400 -0.00928400 -0.01429500 0.14769400 -0.00928400 -0.01429500 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78600383 6.00585087 11.72287866 T 1 0.01828200 -0.01769000 -0.03772700 0.01828200 -0.01769000 -0.03772700 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.83517933 9.33553481 13.28105871 T 1 0.05695700 0.08590900 0.03960600 0.05695700 0.08590900 0.03960600 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.70954023 2.17641206 13.52101604 T 1 0.00319600 -0.00439200 0.00754000 0.00319600 -0.00439200 0.00754000 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34229174 12.83615587 11.10022619 T 1 0.00497400 0.02537400 -0.01662200 0.00497400 0.02537400 -0.01662200 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85296674 10.88541432 11.95132475 T 1 0.03743500 0.02687500 -0.00295200 0.03743500 0.02687500 -0.00295200 -Ir 0.18475820 10.89488172 11.95027279 T 1 -0.02656900 0.01811000 -0.00089300 -0.02656900 0.01811000 -0.00089300 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.14618406 0.20124373 14.00929595 T 1 0.00121500 -0.00798100 0.00355500 0.00121500 -0.00798100 0.00355500 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28470337 0.19506179 14.02087348 T 1 -0.00192100 -0.01574900 -0.00316800 -0.00192100 -0.01574900 -0.00316800 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38112705 12.85282021 11.13018862 T 1 -0.00020600 -0.00347400 0.00006100 -0.00020600 -0.00347400 0.00006100 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77954869 2.25555504 13.70960562 T 1 -0.00784200 -0.01651400 0.00307700 -0.00784200 -0.01651400 0.00307700 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34271917 9.03192251 12.92692098 T 1 0.00543300 -0.00687100 0.01126100 0.00543300 -0.00687100 0.01126100 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.77366379 5.98928218 11.71254681 T 1 -0.01852600 -0.03674900 -0.02732200 -0.01852600 -0.03674900 -0.02732200 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.20305482 4.04450217 12.51642893 T 1 -0.01328200 -0.01446200 0.00556800 -0.01328200 -0.01446200 0.00556800 -Ir 3.25673215 3.96917431 12.51644266 T 1 0.00730900 0.00253300 0.01705300 0.00730900 0.00253300 0.01705300 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.08140501 7.13586100 13.41871126 T 1 -0.05713400 0.00069100 0.00385000 -0.05713400 0.00069100 0.00385000 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.34109980 7.13225160 13.40871298 T 1 0.03995000 0.00452200 -0.00548500 0.03995000 0.00452200 -0.00548500 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.34458611 6.03083317 11.79861399 T 1 0.00751200 -0.01010500 0.01907400 0.00751200 -0.01010500 0.01907400 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.75167170 9.23922324 13.13536356 T 1 -0.02713800 0.03734700 0.00791400 -0.02713800 0.03734700 0.00791400 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.06647090 6.91252811 15.81520432 T 2 -0.27017500 0.11230200 0.49603500 -0.27017500 0.11230200 0.49603500 -H 2.58355634 6.47083072 16.13619705 T 2 0.02485600 -0.06182600 0.08939500 0.02485600 -0.06182600 0.08939500 -O 3.12778534 7.23642322 15.86782790 T 2 -0.03720700 -0.00175000 0.18870500 -0.03720700 -0.00175000 0.18870500 -C 4.94132223 6.18111247 14.21813965 T 2 -0.10155000 -0.25742100 -0.70942300 -0.10155000 -0.25742100 -0.70942300 -H 4.89639754 5.21231398 14.75845936 T 2 0.01781500 0.13977300 0.27433900 0.01781500 0.13977300 0.27433900 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-490.79242247 energy=-490.79242247 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85479920 2.15779050 13.52656684 T 1 0.00035200 -0.00069900 -0.00120600 0.00035200 -0.00069900 -0.00120600 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79542183 12.84342862 11.07841244 T 1 0.00157600 0.00109800 0.00495800 0.00157600 0.00109800 0.00495800 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.24689086 10.93534516 11.94162369 T 1 0.00012800 -0.00022000 -0.00229000 0.00012800 -0.00022000 -0.00229000 -Ir 6.32607976 10.91039994 11.94268401 T 1 0.01295700 0.00734600 -0.00614800 0.01295700 0.00734600 -0.00614800 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25831977 0.18614425 14.01498282 T 1 -0.00274000 -0.00188800 0.00564700 -0.00274000 -0.00188800 0.00564700 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44553139 0.18708885 14.00147338 T 1 -0.00259000 -0.00557200 -0.00028700 -0.00259000 -0.00557200 -0.00028700 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71600917 12.85950703 11.13152848 T 1 -0.00222400 0.00151400 -0.00167500 -0.00222400 0.00151400 -0.00167500 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90658886 2.30733929 13.69703145 T 1 0.00443000 -0.00076800 0.00400800 0.00443000 -0.00076800 0.00400800 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.77873144 9.10286873 12.83155151 T 1 0.01709700 0.04716200 0.00614600 0.01709700 0.04716200 0.00614600 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.81026922 5.96419030 11.68285462 T 1 0.01842600 -0.03869200 -0.04952800 0.01842600 -0.03869200 -0.04952800 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.30805081 3.96436864 12.51408213 T 1 -0.00232100 -0.00960600 0.00445400 -0.00232100 -0.00960600 0.00445400 -Ir 9.36994073 4.02410631 12.51988330 T 1 0.00704400 -0.00773300 -0.00057600 0.00704400 -0.00773300 -0.00057600 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.27584058 7.11158681 13.54264693 T 1 0.05768400 0.02689800 -0.12007500 0.05768400 0.02689800 -0.12007500 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.39091115 7.12670952 13.50779807 T 1 0.09848400 0.03631700 0.01177700 0.09848400 0.03631700 0.01177700 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78147030 6.01071474 11.73300184 T 1 0.01952200 -0.02260600 -0.04236500 0.01952200 -0.02260600 -0.04236500 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.82081251 9.31082842 13.26802284 T 1 0.04698900 0.05892700 0.04607800 0.04698900 0.05892700 0.04607800 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.70878643 2.17714199 13.52096609 T 1 0.00239600 0.00517400 0.00090200 0.00239600 0.00517400 0.00090200 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34443382 12.83034017 11.10442092 T 1 0.00504300 0.00773700 -0.00381000 0.00504300 0.00773700 -0.00381000 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.86271683 10.87702458 11.95128806 T 1 0.02132500 0.01823200 -0.00548200 0.02132500 0.01823200 -0.00548200 -Ir 0.19099208 10.88984038 11.95114634 T 1 -0.01815400 0.01323300 -0.00498300 -0.01815400 0.01323300 -0.00498300 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.14477713 0.20231066 14.00849929 T 1 -0.00265300 -0.00274600 0.00393000 -0.00265300 -0.00274600 0.00393000 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28447363 0.20093512 14.01967763 T 1 0.00155700 -0.01001800 -0.00015800 0.00155700 -0.01001800 -0.00015800 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38138204 12.85144830 11.13288671 T 1 0.00230000 0.00061800 -0.00461700 0.00230000 0.00061800 -0.00461700 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77985043 2.25992051 13.70944918 T 1 -0.00038000 -0.00689400 0.00262600 -0.00038000 -0.00689400 0.00262600 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34414002 9.03043991 12.92325551 T 1 -0.00553900 0.00531800 0.00996900 -0.00553900 0.00531800 0.00996900 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.78046593 5.99867483 11.72094539 T 1 -0.01884200 -0.02514900 -0.01467800 -0.01884200 -0.02514900 -0.01467800 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.20374074 4.04751866 12.51493282 T 1 -0.00240100 -0.00595300 0.00518100 -0.00240100 -0.00595300 0.00518100 -Ir 3.25724526 3.97179367 12.51307799 T 1 0.00262300 0.00005200 0.01952500 0.00262300 0.00005200 0.01952500 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.06610591 7.13466407 13.41902424 T 1 -0.04038100 0.00968600 -0.01245900 -0.04038100 0.00968600 -0.01245900 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.33082619 7.13179844 13.41049435 T 1 0.02218200 0.00209000 -0.00822800 0.02218200 0.00209000 -0.00822800 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.34450773 6.03230601 11.79412767 T 1 -0.00067400 -0.00996600 0.00350000 -0.00067400 -0.00996600 0.00350000 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.75955308 9.22879918 13.13467781 T 1 -0.01060100 0.01203500 0.00784400 -0.01060100 0.01203500 0.00784400 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.13088010 6.88219216 15.68266337 T 2 -0.97222200 0.32256200 0.65076000 -0.97222200 0.32256200 0.65076000 -H 2.57914843 6.48777825 16.10951005 T 2 0.14838800 -0.02256200 0.06383500 0.14838800 -0.02256200 0.06383500 -O 3.13777596 7.23840700 15.81788495 T 2 0.36532900 -0.11203000 0.28642500 0.36532900 -0.11203000 0.28642500 -C 4.96585458 6.25879372 14.41839355 T 2 0.14088800 -0.27314000 -0.87883000 0.14088800 -0.27314000 -0.87883000 -H 4.88876652 5.17727792 14.68110265 T 2 -0.01334900 -0.01959100 0.25360100 -0.01334900 -0.01959100 0.25360100 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-490.52976303 energy=-490.52976303 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85476726 2.15772236 13.52671921 T 1 0.00176400 -0.00487000 0.00045900 0.00176400 -0.00487000 0.00045900 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79529083 12.84361674 11.07870486 T 1 0.00009500 0.00218900 0.00285000 0.00009500 0.00218900 0.00285000 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.24808117 10.93515323 11.94183600 T 1 0.00426500 -0.00528800 0.00001700 0.00426500 -0.00528800 0.00001700 -Ir 6.32465172 10.91073355 11.94336635 T 1 0.00021400 0.00071800 -0.00207300 0.00021400 0.00071800 -0.00207300 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25833228 0.18667999 14.01492034 T 1 -0.00119100 0.00226200 0.00420700 -0.00119100 0.00226200 0.00420700 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44519642 0.18672002 14.00168765 T 1 -0.00356800 0.00027800 0.00287200 -0.00356800 0.00027800 0.00287200 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71591284 12.85964534 11.13199236 T 1 -0.00029300 0.00194000 -0.00160400 -0.00029300 0.00194000 -0.00160400 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90675092 2.30740950 13.69662758 T 1 0.00118000 -0.00042400 -0.00072000 0.00118000 -0.00042400 -0.00072000 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.77552567 9.09499235 12.83169333 T 1 -0.00337600 0.00248400 0.00265700 -0.00337600 0.00248400 0.00265700 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.80626141 5.96933952 11.69055275 T 1 -0.00137000 0.00124100 0.00262300 -0.00137000 0.00124100 0.00262300 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.30894931 3.96608259 12.51368030 T 1 0.00163800 0.00107400 -0.00389900 0.00163800 0.00107400 -0.00389900 -Ir 9.36909097 4.02447352 12.52011264 T 1 0.00137800 -0.00067800 -0.00014700 0.00137800 -0.00067800 -0.00014700 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.26495919 7.10944566 13.55698800 T 1 -0.00950700 0.00301500 -0.00298800 -0.00950700 0.00301500 -0.00298800 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.37536419 7.12142748 13.50847663 T 1 0.00945000 0.00357200 -0.00554800 0.00945000 0.00357200 -0.00554800 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77792157 6.01446953 11.73899094 T 1 -0.00170800 -0.00202600 -0.00059500 -0.00170800 -0.00202600 -0.00059500 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.81382278 9.30079716 13.26135919 T 1 0.00064400 -0.00113200 -0.00163900 0.00064400 -0.00113200 -0.00163900 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.70902581 2.17725416 13.52061493 T 1 0.00206100 -0.00295500 0.00337400 0.00206100 -0.00295500 0.00337400 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34458239 12.82891303 11.10580509 T 1 -0.00005400 0.00386200 0.00384500 -0.00005400 0.00386200 0.00384500 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.86501194 10.87549078 11.95194538 T 1 0.00058400 0.00017700 -0.00165000 0.00058400 0.00017700 -0.00165000 -Ir 0.19293612 10.88914945 11.95083054 T 1 -0.00095700 -0.00108200 -0.00153400 -0.00095700 -0.00108200 -0.00153400 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.14480489 0.20341068 14.00836740 T 1 0.00011000 0.00266000 0.00504700 0.00011000 0.00266000 0.00504700 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28449780 0.20199726 14.01931343 T 1 0.00015300 0.00034600 0.00281000 0.00015300 0.00034600 0.00281000 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38140691 12.85125246 11.13328694 T 1 -0.00063800 -0.00052000 -0.00009600 -0.00063800 -0.00052000 -0.00009600 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78016628 2.26068776 13.70922115 T 1 0.00023600 -0.00309100 0.00188600 0.00023600 -0.00309100 0.00188600 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34359504 9.03043007 12.92198356 T 1 -0.00163000 -0.00211700 0.00061900 -0.00163000 -0.00211700 0.00061900 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.78337011 6.00392220 11.72443796 T 1 -0.00042500 -0.00218600 0.00202200 -0.00042500 -0.00218600 0.00202200 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.20525530 4.04884956 12.51466285 T 1 -0.00103700 0.00102000 -0.00020800 -0.00103700 0.00102000 -0.00020800 -Ir 3.25723211 3.97096494 12.51039216 T 1 0.00107300 -0.00174100 -0.00138900 0.00107300 -0.00174100 -0.00138900 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.06025090 7.13390955 13.42110551 T 1 0.00363400 0.00327500 0.00565600 0.00363400 0.00327500 0.00565600 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.32839472 7.13091484 13.41188115 T 1 -0.00798400 -0.00139100 -0.00425100 -0.00798400 -0.00139100 -0.00425100 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.34467208 6.03335461 11.79301537 T 1 -0.00321300 -0.00310100 -0.00234100 -0.00321300 -0.00310100 -0.00234100 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.76224965 9.22503500 13.13367044 T 1 0.00201300 -0.00281000 0.00627400 0.00201300 -0.00281000 0.00627400 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.27233968 6.83629698 15.58935533 T 2 0.01219600 0.00296900 -0.01152300 0.01219600 0.00296900 -0.01152300 -H 2.55678602 6.49407964 16.10010480 T 2 -0.00373000 0.01662200 -0.00519700 -0.00373000 0.01662200 -0.00519700 -O 3.08381513 7.25509126 15.77659899 T 2 -0.00941800 0.00268700 0.03257200 -0.00941800 0.00268700 0.03257200 -C 4.94787933 6.29638945 14.54737679 T 2 0.00940800 -0.02082400 0.01077700 0.00940800 -0.02082400 0.01077700 -H 4.89123271 5.18176785 14.64527920 T 2 -0.00425200 0.02267800 0.00354800 -0.00425200 0.02267800 0.00354800 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.05777324 energy=-491.05777324 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85475338 2.15666103 13.52666694 T 1 0.00088600 -0.00387900 -0.00372200 0.00088600 -0.00387900 -0.00372200 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79489267 12.84416046 11.07890975 T 1 -0.00021700 0.00197400 0.00067600 -0.00021700 0.00197400 0.00067600 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25013021 10.93274365 11.94282744 T 1 0.01317700 -0.01032200 0.00332800 0.01317700 -0.01032200 0.00332800 -Ir 6.31708515 10.90686240 11.94377085 T 1 -0.01875300 -0.00563700 -0.00104700 -0.01875300 -0.00563700 -0.00104700 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25814209 0.18758682 14.01407886 T 1 -0.00393700 0.00510500 -0.00049500 -0.00393700 0.00510500 -0.00049500 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44527461 0.18625627 14.00228377 T 1 -0.00032000 -0.00278500 -0.00058100 -0.00032000 -0.00278500 -0.00058100 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71680662 12.85853524 11.13266282 T 1 -0.00090800 0.00198200 -0.00176000 -0.00090800 0.00198200 -0.00176000 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90721109 2.30749435 13.69534815 T 1 0.00350800 0.00174800 -0.00459900 0.00350800 0.00174800 -0.00459900 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.76707961 9.08001892 12.84095087 T 1 -0.02857000 -0.03869800 0.03112700 -0.02857000 -0.03869800 0.03112700 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.80753827 5.96431310 11.68424465 T 1 -0.00148300 -0.01399700 -0.02167100 -0.00148300 -0.01399700 -0.02167100 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31195970 3.96878758 12.51164990 T 1 0.01205700 0.00915800 -0.00671300 0.01205700 0.00915800 -0.00671300 -Ir 9.36938749 4.02366267 12.52063299 T 1 0.00308300 0.00139400 0.00214200 0.00308300 0.00139400 0.00214200 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.26127545 7.09682881 13.60055766 T 1 -0.02658600 -0.03945300 0.10913200 -0.02658600 -0.03945300 0.10913200 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.39063526 7.11166019 13.50426497 T 1 0.04329800 -0.03140400 -0.00873700 0.04329800 -0.03140400 -0.00873700 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77299152 6.01957467 11.74659684 T 1 -0.00777900 0.01329600 0.01865800 -0.00777900 0.01329600 0.01865800 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.80755796 9.29830168 13.24944461 T 1 -0.01709600 -0.00864000 -0.03968200 -0.01709600 -0.00864000 -0.03968200 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.71008898 2.17735007 13.52034372 T 1 -0.00107000 -0.00585200 0.00128200 -0.00107000 -0.00585200 0.00128200 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34447045 12.82887225 11.10560539 T 1 0.00061600 -0.00076500 0.00006000 0.00061600 -0.00076500 0.00006000 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.86348160 10.87510473 11.95309670 T 1 0.00804800 -0.00418400 0.00217400 0.00804800 -0.00418400 0.00217400 -Ir 0.19304721 10.88908016 11.95137426 T 1 -0.00703800 0.00292300 -0.00101300 -0.00703800 0.00292300 -0.00101300 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.14467411 0.20517827 14.00835617 T 1 -0.00194500 0.00826400 0.00375500 -0.00194500 0.00826400 0.00375500 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28481745 0.20226647 14.01924150 T 1 -0.00038100 0.00072300 -0.00505700 -0.00038100 0.00072300 -0.00505700 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38290844 12.84895539 11.13471336 T 1 -0.00151800 -0.01006100 0.00569500 -0.00151800 -0.01006100 0.00569500 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78047495 2.26273522 13.70760259 T 1 0.00080100 0.00337700 -0.00181700 0.00080100 0.00337700 -0.00181700 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34163417 9.02833105 12.92044722 T 1 0.00735200 -0.00736100 -0.00859900 0.00735200 -0.00736100 -0.00859900 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.78887295 6.01178980 11.72936827 T 1 0.01833500 0.02688300 0.01830100 0.01833500 0.02688300 0.01830100 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.20829301 4.05097241 12.51424105 T 1 0.00838200 0.00524700 -0.00260300 0.00838200 0.00524700 -0.00260300 -Ir 3.25546346 3.97061575 12.50579850 T 1 -0.00342700 -0.00174300 -0.01508700 -0.00342700 -0.00174300 -0.01508700 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.07255169 7.13136314 13.41813104 T 1 -0.03914500 -0.00703600 -0.00237900 -0.03914500 -0.00703600 -0.00237900 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.32649278 7.12930266 13.41829256 T 1 0.00376900 -0.00291900 0.01936500 0.00376900 -0.00291900 0.01936500 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.34235585 6.03435047 11.79315750 T 1 0.01208400 0.00131000 0.00525100 0.01208400 0.00131000 0.00525100 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.76256593 9.22033700 13.12580198 T 1 0.00245400 -0.02265800 -0.02242800 0.00245400 -0.02265800 -0.02242800 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.59233152 6.77863932 15.60100051 T 2 0.99998600 -0.17669600 0.03849900 0.99998600 -0.17669600 0.03849900 -H 2.51761729 6.49080101 16.05286011 T 2 -0.13372200 -0.03566400 -0.13008600 -0.13372200 -0.03566400 -0.13008600 -O 2.87558323 7.31727663 15.67340540 T 2 -0.66455500 0.23043900 -0.33690100 -0.66455500 0.23043900 -0.33690100 -C 4.91217330 6.31497449 14.62439326 T 2 -0.10492200 0.04396200 0.25314000 -0.10492200 0.04396200 0.25314000 -H 4.89687664 5.20270597 14.64051911 T 2 0.01180400 0.08240100 -0.00566900 0.01180400 0.08240100 -0.00566900 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.5285531 energy=-491.5285531 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.85726280 2.15611135 13.52361796 T 1 0.00430700 0.00259400 -0.00562900 0.00430700 0.00259400 -0.00562900 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.79796660 12.85038137 11.07748464 T 1 0.00599900 0.00794700 -0.00449700 0.00599900 0.00794700 -0.00449700 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25654361 10.94025824 11.94101895 T 1 0.00999000 0.01263100 -0.00449300 0.00999000 0.01263100 -0.00449300 -Ir 6.30973566 10.90599034 11.94317637 T 1 -0.01230600 -0.00149000 -0.00175400 -0.01230600 -0.00149000 -0.00175400 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25671121 0.18846670 14.01338960 T 1 -0.00279000 -0.00105700 -0.00262000 -0.00279000 -0.00105700 -0.00262000 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44549124 0.18461103 14.00196274 T 1 0.00576400 -0.00308700 0.00055500 0.00576400 -0.00308700 0.00055500 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71618071 12.85895479 11.13227277 T 1 -0.00277100 0.00258700 -0.00076500 -0.00277100 0.00258700 -0.00076500 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90817920 2.30744297 13.69149114 T 1 -0.00133100 -0.00170100 -0.00522600 -0.00133100 -0.00170100 -0.00522600 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.76636761 9.07891505 12.84173699 T 1 0.00690800 0.00662500 0.00088500 0.00690800 0.00662500 0.00088500 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.80490112 5.95979419 11.67437302 T 1 -0.00907000 -0.01174800 -0.01460700 -0.00907000 -0.01174800 -0.01460700 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31283506 3.97018938 12.51262343 T 1 0.00055000 0.00574000 -0.00002000 0.00055000 0.00574000 -0.00002000 -Ir 9.37269035 4.02967403 12.52044737 T 1 0.00335000 0.00761300 0.00004200 0.00335000 0.00761300 0.00004200 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28512860 7.10757830 13.61559651 T 1 0.03775500 0.01717500 0.04377900 0.03775500 0.01717500 0.04377900 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.38427352 7.09840113 13.50358798 T 1 -0.01152600 -0.02343900 0.00734300 -0.01152600 -0.02343900 0.00734300 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77389825 6.01540782 11.74357619 T 1 0.00325100 -0.00710400 -0.00333700 0.00325100 -0.00710400 -0.00333700 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.79860363 9.29217392 13.23156827 T 1 -0.01249800 -0.00995700 -0.02809800 -0.01249800 -0.00995700 -0.02809800 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.71156670 2.17723992 13.52089784 T 1 0.00475500 0.00089200 0.00116300 0.00475500 0.00089200 0.00116300 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34675664 12.83097779 11.10490157 T 1 -0.00673600 0.00293400 -0.00237700 -0.00673600 0.00293400 -0.00237700 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85742600 10.86907338 11.95478334 T 1 0.00604200 -0.00615800 0.00262000 0.00604200 -0.00615800 0.00262000 -Ir 0.18648655 10.89412265 11.95001109 T 1 -0.01482100 0.00268700 0.00181200 -0.01482100 0.00268700 0.00181200 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.14682056 0.20772772 14.01031011 T 1 0.00147800 0.00122400 0.00168900 0.00147800 0.00122400 0.00168900 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28443048 0.20352834 14.01987672 T 1 0.00294400 0.00122600 -0.00212500 0.00294400 0.00122600 -0.00212500 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.38195523 12.84355371 11.13827351 T 1 -0.00144700 -0.00753500 0.00784500 -0.00144700 -0.00753500 0.00784500 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78048823 2.26573006 13.70834875 T 1 0.00149900 0.00353500 0.00366500 0.00149900 0.00353500 0.00366500 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33166553 9.00629915 12.91660279 T 1 0.01899800 -0.04191400 -0.00592200 0.01899800 -0.04191400 -0.00592200 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.79436830 6.01969498 11.72701063 T 1 0.00918200 0.01343900 -0.00190600 0.00918200 0.01343900 -0.00190600 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.21234242 4.04967997 12.51187878 T 1 0.00409400 -0.00158300 -0.00174700 0.00409400 -0.00158300 -0.00174700 -Ir 3.25492901 3.97083317 12.50363673 T 1 -0.00306800 -0.00206800 -0.00324700 -0.00306800 -0.00206800 -0.00324700 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.09897937 7.12084165 13.41704504 T 1 -0.04024100 -0.01621300 -0.00088000 -0.04024100 -0.01621300 -0.00088000 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.36797891 7.13159815 13.44230981 T 1 0.06516700 0.01058200 0.03547700 0.06516700 0.01058200 0.03547700 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.32763640 6.04427362 11.81410426 T 1 0.02536200 0.01522800 0.03045000 0.02536200 0.01522800 0.03045000 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.76815176 9.22045929 13.08892027 T 1 0.00115300 0.00393500 -0.05761700 0.00115300 0.00393500 -0.05761700 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.82845958 6.78538917 15.68879621 T 2 0.34986900 0.01337800 0.13820400 0.34986900 0.01337800 0.13820400 -H 2.59422019 6.45386752 16.02174723 T 2 0.09835800 -0.04211700 -0.04531400 0.09835800 -0.04211700 -0.04531400 -O 2.49767122 7.28076757 15.50957186 T 2 -0.54077600 -0.04372300 -0.25936300 -0.54077600 -0.04372300 -0.25936300 -C 4.89883891 6.34080113 14.68021013 T 2 -0.01773100 0.03637100 0.06903100 -0.01773100 0.03637100 0.06903100 -H 4.89071804 5.23240734 14.69082499 T 2 -0.01264300 0.05847900 0.07578900 -0.01264300 0.05847900 0.07578900 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-491.89822866 energy=-491.89822866 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.86494235 2.16243033 13.51792405 T 1 0.00478800 0.00596600 -0.00495700 0.00478800 0.00596600 -0.00495700 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.80587015 12.86454074 11.07201621 T 1 0.00438200 0.00862800 -0.00508000 0.00438200 0.00862800 -0.00508000 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.27331029 10.96162382 11.93437115 T 1 0.01174500 0.01645900 -0.00362400 0.01174500 0.01645900 -0.00362400 -Ir 6.31149401 10.91385787 11.94014038 T 1 -0.00145200 0.00674700 -0.00238400 -0.00145200 0.00674700 -0.00238400 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25659827 0.18818751 14.01094742 T 1 -0.00073500 0.00088400 -0.00168600 -0.00073500 0.00088400 -0.00168600 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.44167280 0.18086682 14.00032307 T 1 -0.00300300 -0.00142200 -0.00220800 -0.00300300 -0.00142200 -0.00220800 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.71223820 12.85831153 11.12971386 T 1 -0.00169700 -0.00159400 -0.00311800 -0.00169700 -0.00159400 -0.00311800 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.90145429 2.30365459 13.69248645 T 1 -0.00473800 -0.00189400 0.00130600 -0.00473800 -0.00189400 0.00130600 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78109746 9.09771427 12.83823057 T 1 0.01061200 0.01264000 -0.00201000 0.01061200 0.01264000 -0.00201000 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.79486944 5.95677310 11.66322935 T 1 -0.00550000 -0.00132000 -0.00355100 -0.00550000 -0.00132000 -0.00355100 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31046610 3.96793954 12.51617993 T 1 0.00002300 -0.00331200 0.00324000 0.00002300 -0.00331200 0.00324000 -Ir 9.38264482 4.05167168 12.51916307 T 1 0.00653300 0.01544100 -0.00084200 0.00653300 0.01544100 -0.00084200 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.31798063 7.13012000 13.60057757 T 1 0.02093700 0.01697900 -0.01258900 0.02093700 0.01697900 -0.01258900 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.37082572 7.09626532 13.51283264 T 1 -0.01106400 -0.00129800 0.00542600 -0.01106400 -0.00129800 0.00542600 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77658800 6.00856502 11.74306209 T 1 0.00104700 -0.00460700 0.00072200 0.00104700 -0.00460700 0.00072200 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.79426184 9.28400515 13.21465509 T 1 -0.00354600 -0.00505300 -0.01120600 -0.00354600 -0.00505300 -0.01120600 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.71830180 2.17679963 13.52975443 T 1 0.00271800 0.01138700 0.00152800 0.00271800 0.01138700 0.00152800 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.35130432 12.83593825 11.10274044 T 1 -0.00324600 -0.00021000 -0.00260800 -0.00324600 -0.00021000 -0.00260800 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.83994447 10.85003864 11.96031573 T 1 0.01464400 -0.01285700 0.00500100 0.01464400 -0.01285700 0.00500100 -Ir 0.16703523 10.90253176 11.95037027 T 1 -0.01529200 0.00594900 0.00093800 -0.01529200 0.00594900 0.00093800 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.15363706 0.20853102 14.01159782 T 1 0.00355300 -0.00078200 -0.00151400 0.00355300 -0.00078200 -0.00151400 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.28944641 0.20785371 14.02484470 T 1 0.00412600 0.00236700 0.00331100 0.00412600 0.00236700 0.00331100 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.37150914 12.83658330 11.14514760 T 1 0.00834400 -0.00470200 0.00669000 0.00834400 -0.00470200 0.00669000 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78152471 2.27032921 13.71664325 T 1 0.00134900 0.00479400 0.00604200 0.00134900 0.00479400 0.00604200 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.29114140 8.94069706 12.91176437 T 1 0.02924000 -0.04518100 -0.00200400 0.02924000 -0.04518100 -0.00200400 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.77991530 6.01904923 11.70720376 T 1 -0.00951200 0.00119200 -0.01405100 -0.00951200 0.00119200 -0.01405100 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.21343789 4.02817801 12.51363643 T 1 0.00030900 -0.01707900 0.00180300 0.00030900 -0.01707900 0.00180300 -Ir 3.25686338 3.97026489 12.50391328 T 1 0.00227500 -0.00077000 0.00073200 0.00227500 -0.00077000 0.00073200 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.12933329 7.09640577 13.41573955 T 1 -0.02276400 -0.02099200 -0.00007800 -0.02276400 -0.02099200 -0.00007800 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.50286428 7.11354031 13.53604678 T 1 0.09358400 -0.01160700 0.06227500 0.09358400 -0.01160700 0.06227500 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.28122206 6.06808932 11.86530825 T 1 0.03153300 0.01689200 0.03550000 0.03153300 0.01689200 0.03550000 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.77863767 9.23027581 13.01725685 T 1 0.00788300 0.00531300 -0.05225300 0.00788300 0.00531300 -0.05225300 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.92990674 6.86672318 15.74746794 T 2 0.07373500 0.06667700 0.05093800 0.07373500 0.06667700 0.05093800 -H 2.27943868 6.33947126 15.85139496 T 2 -0.20902900 -0.07995200 -0.11369600 -0.20902900 -0.07995200 -0.11369600 -O 2.07816113 7.11235648 15.28408473 T 2 -0.28358400 -0.11773300 -0.15520800 -0.28358400 -0.11773300 -0.15520800 -C 4.89222822 6.40002526 14.74380079 T 2 -0.00520000 0.03525000 0.03996900 -0.00520000 0.03525000 0.03996900 -H 4.87140036 5.29340282 14.79506669 T 2 -0.00986100 0.05702600 0.07865900 -0.00986100 0.05702600 0.07865900 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-492.15195358 energy=-492.15195358 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.86646077 2.16848162 13.51441764 T 1 0.00203000 -0.00376400 0.00254000 0.00203000 -0.00376400 0.00254000 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.80338215 12.86558290 11.07174775 T 1 0.00203800 -0.00173900 -0.00130900 0.00203800 -0.00173900 -0.00130900 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.27073835 10.95910298 11.93390722 T 1 0.00004800 0.00213000 -0.00117300 0.00004800 0.00213000 -0.00117300 -Ir 6.31121507 10.91630504 11.93966954 T 1 -0.00046200 0.00078400 -0.00069200 -0.00046200 0.00078400 -0.00069200 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.25527517 0.19663248 14.00899157 T 1 0.00009300 0.00209700 -0.00206200 0.00009300 0.00209700 -0.00206200 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.43535981 0.18120339 13.99952584 T 1 -0.00186200 -0.00006900 -0.00135500 -0.00186200 -0.00006900 -0.00135500 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.70804376 12.85455070 11.13082268 T 1 0.00025200 -0.00045900 -0.00037100 0.00025200 -0.00045900 -0.00037100 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 10.89606639 2.30250714 13.69338525 T 1 -0.00121100 0.00056800 -0.00036800 -0.00121100 0.00056800 -0.00036800 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.77795200 9.09853689 12.83342468 T 1 0.00317300 -0.00116400 0.00338400 0.00317300 -0.00116400 0.00338400 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.77908473 5.95364899 11.65912953 T 1 -0.00264500 0.00022500 -0.00106700 -0.00264500 0.00022500 -0.00106700 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.30119322 3.96553877 12.51923632 T 1 -0.00224800 -0.00076000 0.00107200 -0.00224800 -0.00076000 0.00107200 -Ir 9.38103274 4.06028055 12.52251057 T 1 0.00018900 0.00093700 -0.00030300 0.00018900 0.00093700 -0.00030300 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.31741409 7.11382651 13.61985103 T 1 -0.00134000 -0.00380100 0.00573000 -0.00134000 -0.00380100 0.00573000 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 6.36139886 7.10718614 13.52562026 T 1 -0.00523500 0.00126100 0.00367900 -0.00523500 0.00126100 0.00367900 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.77397339 6.00830369 11.75504152 T 1 -0.00118800 -0.00048000 0.00068000 -0.00118800 -0.00048000 0.00068000 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 7.79788214 9.27071489 13.19749239 T 1 0.00015700 -0.00298300 -0.00453500 0.00015700 -0.00298300 -0.00453500 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.71815459 2.17694332 13.53058318 T 1 0.00045000 0.00127800 -0.00046500 0.00045000 0.00127800 -0.00046500 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.34984970 12.83474708 11.10272640 T 1 0.00268800 -0.00175200 -0.00019600 0.00268800 -0.00175200 -0.00019600 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.83228005 10.84370617 11.96375982 T 1 0.00078600 -0.00134800 0.00061900 0.00078600 -0.00134800 0.00061900 -Ir 0.16602749 10.89470870 11.95344000 T 1 -0.00029700 -0.00049900 0.00050400 -0.00029700 -0.00049900 0.00050400 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.15270154 0.20694046 14.00976448 T 1 0.00004400 -0.00094900 -0.00157500 0.00004400 -0.00094900 -0.00157500 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.29682487 0.21181531 14.02467512 T 1 0.00027400 0.00069000 -0.00054800 0.00027400 0.00069000 -0.00054800 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -4.36652305 12.83396906 11.14895265 T 1 0.00057700 0.00043900 0.00033900 0.00057700 0.00043900 0.00033900 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 4.78049068 2.28222613 13.74177777 T 1 -0.00041000 0.00169800 0.00426100 -0.00041000 0.00169800 0.00426100 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.29012054 8.91954374 12.89913086 T 1 0.00293600 -0.00635600 -0.00189400 0.00293600 -0.00635600 -0.00189400 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.77988646 6.01004705 11.69286373 T 1 -0.00057100 -0.00237500 0.00046700 -0.00057100 -0.00237500 0.00046700 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.21033842 4.02419716 12.51805313 T 1 0.00054100 -0.00141700 0.00101600 0.00054100 -0.00141700 0.00101600 -Ir 3.26241278 3.97011597 12.51127853 T 1 0.00020100 -0.00098000 0.00126200 0.00020100 -0.00098000 0.00126200 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -3.14473018 7.06622324 13.41455592 T 1 -0.00374100 -0.00604500 0.00011600 -0.00374100 -0.00604500 0.00011600 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ir 0.48132512 7.08006214 13.52095802 T 1 -0.00539100 -0.00261500 -0.00254600 -0.00539100 -0.00261500 -0.00254600 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn -1.28631951 6.06267798 11.85242614 T 1 -0.00052000 0.00021800 -0.00250500 -0.00052000 0.00021800 -0.00250500 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Zn 1.78025317 9.20384060 13.00249924 T 1 0.00027400 -0.00367000 -0.00385100 0.00027400 -0.00367000 -0.00385100 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 4.95044646 7.09861323 15.76822552 T 2 0.00430900 0.04019900 0.00331200 0.00430900 0.04019900 0.00331200 -H 1.89476061 5.89096290 15.48636447 T 2 -0.07607400 -0.07689600 -0.06035100 -0.07607400 -0.07689600 -0.06035100 -O 1.83801460 6.81096982 15.15917585 T 2 -0.04867700 -0.04303300 -0.02099700 -0.04867700 -0.04303300 -0.02099700 -C 4.89809051 6.51506167 14.82638194 T 2 0.00244200 0.02560500 0.01489500 0.00244200 0.02560500 0.01489500 -H 4.89075779 5.42487968 15.00917941 T 2 0.00322600 0.02075400 0.03981000 0.00322600 0.02075400 0.03981000 -101 -Lattice="12.230278968811035 0.0 -1.9667789515472e-15 -6.115139484405518 13.62663459777832 -1.1355528831481934 0.0 0.0 32.931034088134766" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-492.20342705 energy=-492.20342705 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-492.20949311 pbc="T T T" -Ga 1.72694280 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.06526600 -0.04063900 0.28688400 0.00000000 -Ga 7.86261007 2.18418230 13.51891288 T 1 -0.00533500 -0.00190900 -0.00324000 -0.00533500 -0.00190900 -0.00324000 0.00000000 -Ga 4.78451254 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01302000 0.33027100 -0.35699100 0.00000000 -Ga 7.84208228 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00651500 -0.18559400 0.01137100 0.00000000 -Ga 4.78687652 12.85465402 11.07783998 T 1 0.00374500 0.01956500 -0.01279700 0.00374500 0.01956500 -0.01279700 0.00000000 -Ga 10.89965203 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00534200 -0.92189900 0.80547200 0.00000000 -Ir 3.25572767 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.01339600 0.45346600 0.61259800 0.00000000 -Ir 6.31329753 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 0.05618300 0.00385000 -0.26555500 0.00000000 -Ir 3.25331413 10.94122628 11.93433907 T 1 0.01203000 -0.02747600 0.01822900 0.01203000 -0.02747600 0.01822900 0.00000000 -Ir 6.30997795 10.92033296 11.93645908 T 1 -0.01401800 -0.01120000 0.01840800 -0.01401800 -0.01120000 0.01840800 0.00000000 -Ir 6.31329753 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.01103300 0.47250500 0.59225900 0.00000000 -Ir 3.25572767 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.04715700 -0.00417900 -0.27941400 0.00000000 -Ir 6.26041302 0.21911608 14.01070981 T 1 -0.01509600 -0.01094500 -0.01200100 -0.01509600 -0.01094500 -0.01200100 0.00000000 -Ir 6.31329741 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.01607900 0.35161300 -0.32603400 0.00000000 -Ir 9.37086716 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.01733900 0.09657300 -0.14547500 0.00000000 -Ir 6.31329741 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.05121500 -0.03438600 -0.14580700 0.00000000 -Ir 9.42589976 0.20000913 14.00220488 T 1 -0.00763300 -0.01737400 -0.00863900 -0.00763300 -0.01737400 -0.00863900 0.00000000 -Ir 9.37086716 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.02824400 0.33187100 -0.30901400 0.00000000 -Zn 10.89965203 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.00986400 -0.10839300 -0.12774200 0.00000000 -Zn 1.70712831 12.85188363 11.13850299 T 1 -0.01184900 0.00546100 -0.00740300 -0.01184900 0.00546100 -0.00740300 0.00000000 -Zn 7.84208228 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.00537700 -0.48903300 0.08015700 0.00000000 -Zn 4.78451254 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 -0.01008500 0.00791800 0.03564100 0.00000000 -Zn 10.89235188 2.31043421 13.70526967 T 1 -0.00538600 0.00554800 -0.00432500 -0.00538600 0.00554800 -0.00432500 0.00000000 -Zn 1.72694280 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.00824200 0.00203600 -0.78659000 0.00000000 -Ga 4.78451254 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.02036300 -0.14495800 0.04263300 0.00000000 -Ga 4.77048129 9.09629614 12.82904900 T 1 -0.01612500 0.00209600 -0.01554100 -0.01612500 0.00209600 -0.01554100 0.00000000 -Ga 7.84208228 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.02827700 0.37746000 -0.35813300 0.00000000 -Ga 4.78451254 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.02811400 -0.25028400 -0.07982500 0.00000000 -Ga 7.76778181 5.95073490 11.65752572 T 1 0.03887100 -0.00375100 -0.00480800 0.03887100 -0.00375100 -0.00480800 0.00000000 -Ga 7.84208228 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.02238500 -0.94454500 0.78342600 0.00000000 -Ir 6.31329741 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.01108000 0.48339400 0.57163900 0.00000000 -Ir 9.37086716 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.15834900 0.09373800 0.06451200 0.00000000 -Ir 6.28988058 3.96971107 12.51982697 T 1 -0.00785600 -0.01259900 -0.00187900 -0.00785600 -0.01259900 -0.00187900 0.00000000 -Ir 9.37581139 4.05855915 12.52650318 T 1 -0.01237500 0.00933100 -0.01869400 -0.01237500 0.00933100 -0.01869400 0.00000000 -Ir 9.37086716 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00634100 0.44870600 0.59558800 0.00000000 -Ir 6.31329741 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.18578800 0.01691900 -0.15082500 0.00000000 -Ir 3.29466613 7.07793522 13.61967625 T 1 0.02098400 -0.01747700 -0.00503700 0.02098400 -0.01747700 -0.00503700 0.00000000 -Ir 3.25572755 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.00712500 0.42482600 -0.38772000 0.00000000 -Ir 6.31329741 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.12864900 -0.05513800 -0.12875600 0.00000000 -Ir 3.25572755 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.21154500 -0.24335000 0.34727400 0.00000000 -Ir 6.35173287 7.12310497 13.52978213 T 1 -0.01111300 -0.02304000 0.03339700 -0.01111300 -0.02304000 0.03339700 0.00000000 -Ir 6.31329741 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.00848300 0.42981900 -0.37970100 0.00000000 -Zn 7.84208228 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 0.01171400 -0.13736000 -0.11965000 0.00000000 -Zn 4.77375417 6.01202662 11.75411126 T 1 -0.00353800 -0.01191300 0.02964000 -0.00353800 -0.01191300 0.02964000 0.00000000 -Zn 4.78451254 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 -0.00615400 -0.51773800 0.08757100 0.00000000 -Zn 7.84208228 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 0.07759900 -0.11415200 0.05086200 0.00000000 -Zn 7.80119769 9.25570078 13.16952188 T 1 0.00194100 0.01204100 0.00605800 0.00194100 0.01204100 0.00605800 0.00000000 -Zn 4.78451254 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.01072900 0.00589400 -0.82081400 0.00000000 -Ga -4.38819668 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.02404200 -0.11302700 0.33550900 0.00000000 -Ga 1.71692672 2.17522774 13.52722985 T 1 0.00850500 -0.02740800 0.00647900 0.00850500 -0.02740800 0.00647900 0.00000000 -Ga -1.33062670 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 0.01327200 0.36334400 -0.36007700 0.00000000 -Ga 1.72694280 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 0.01037200 -0.18520300 0.01730700 0.00000000 -Ga -1.33383587 12.82731074 11.10312746 T 1 -0.01809600 0.01880800 0.01276100 -0.01809600 0.01880800 0.01276100 0.00000000 -Ga 4.78451278 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 0.00035000 -0.92876900 0.80326300 0.00000000 -Ir -2.85941146 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 -0.02381000 0.47610000 0.62059800 0.00000000 -Ir 0.19815805 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.02032500 -0.04739300 -0.21236700 0.00000000 -Ir -2.83678200 10.85235799 11.95946198 T 1 0.00499100 -0.00185000 0.01006700 0.00499100 -0.00185000 0.01006700 0.00000000 -Ir 0.17723536 10.87659195 11.95261997 T 1 0.01418900 0.01109800 0.00620700 0.01418900 0.01109800 0.00620700 0.00000000 -Ir 0.19815805 13.17084562 6.30869707 F 0 0.00000000 0.00000000 0.00000000 0.02782600 0.46630400 0.62324300 0.00000000 -Ir -2.85941146 12.03529274 9.14757951 F 0 0.00000000 0.00000000 0.00000000 -0.00106000 -0.00761800 -0.16406700 0.00000000 -Ir 0.13496874 0.20448037 14.00352120 T 1 0.02820900 -0.00142800 -0.00160900 0.02820900 -0.00142800 -0.00160900 0.00000000 -Ir 0.19815805 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 0.02435400 0.33598100 -0.32133800 0.00000000 -Ir 3.25572803 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 0.02386600 -0.06927300 -0.13416700 0.00000000 -Ir 0.19815805 1.24754011 11.41868480 F 0 0.00000000 0.00000000 0.00000000 -0.00110500 0.04354100 -0.14640300 0.00000000 -Ir 3.31150725 0.20950444 14.01469990 T 1 -0.00274900 0.01188700 0.00489200 -0.00274900 0.01188700 0.00489200 0.00000000 -Ir 3.25572803 2.38309347 8.57980236 F 0 0.00000000 0.00000000 0.00000000 -0.01448600 0.35935300 -0.32667200 0.00000000 -Zn 4.78451278 0.39587557 9.43146690 F 0 0.00000000 0.00000000 0.00000000 -0.00095700 -0.11440200 -0.08652400 0.00000000 -Zn -4.37103826 12.83863590 11.14774378 T 1 0.02047600 0.01687200 0.00694700 0.02047600 0.01687200 0.00694700 0.00000000 -Zn 1.72694280 1.53142845 6.59258541 F 0 0.00000000 0.00000000 0.00000000 -0.00238200 -0.50059100 0.07541400 0.00000000 -Zn -1.33062670 10.04807501 9.99924406 F 0 0.00000000 0.00000000 0.00000000 0.00464600 -0.14426300 0.02150200 0.00000000 -Zn 4.77718137 2.29833440 13.76343974 T 1 -0.00792900 -0.00216100 0.01101100 -0.00792900 -0.00216100 0.01101100 0.00000000 -Zn -4.38819668 11.18362796 7.16036161 F 0 0.00000000 0.00000000 0.00000000 -0.00932100 -0.01444300 -0.79321600 0.00000000 -Ga -1.33062694 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.03500500 -0.02328700 0.23184300 0.00000000 -Ga -1.30422257 8.92434868 12.88812696 T 1 0.00410400 -0.00524000 -0.01260000 0.00410400 -0.00524000 -0.01260000 0.00000000 -Ga 1.72694280 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 -0.00618100 0.38200600 -0.35491000 0.00000000 -Ga -1.33062694 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.00462600 -0.21220300 0.06762700 0.00000000 -Ga 1.76903795 6.00087110 11.67083695 T 1 -0.00668700 -0.00753900 0.01155300 -0.00668700 -0.00753900 0.01155300 0.00000000 -Ga 1.72694280 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.00511000 -0.96430400 0.78535500 0.00000000 -Ir 0.19815805 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 -0.01241500 0.50374100 0.59810200 0.00000000 -Ir 3.25572803 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 0.08038000 0.06112100 -0.07379100 0.00000000 -Ir 0.20051271 4.02179434 12.52201443 T 1 0.01446400 0.01423100 -0.01307900 0.01446400 0.01423100 -0.01307900 0.00000000 -Ir 3.26547991 3.97654845 12.51655241 T 1 0.01698800 0.00551700 0.00346900 0.01698800 0.00551700 0.00346900 0.00000000 -Ir 3.25572803 6.35752880 6.87647327 F 0 0.00000000 0.00000000 0.00000000 0.00282900 0.48844100 0.57439600 0.00000000 -Ir 0.19815805 5.22197544 9.71535572 F 0 0.00000000 0.00000000 0.00000000 -0.11916700 0.07676000 0.09699300 0.00000000 -Ir 9.07968464 7.04903045 13.41154331 T 1 0.00439900 -0.00190900 0.01499200 0.00439900 -0.00190900 0.01499200 0.00000000 -Ir -2.85941181 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 0.03611900 0.36509300 -0.30876400 0.00000000 -Ir 0.19815805 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 0.00006800 -0.18613500 -0.10020900 0.00000000 -Ir -2.85941181 8.06085789 10.85090908 F 0 0.00000000 0.00000000 0.00000000 -0.15433100 -0.17358500 -0.03333700 0.00000000 -Ir 0.43300055 7.04255110 13.49800544 T 1 -0.02158900 -0.01327500 -0.01528900 -0.02158900 -0.01327500 -0.01528900 0.00000000 -Ir 0.19815805 9.19641029 8.01202663 F 0 0.00000000 0.00000000 0.00000000 -0.02267000 0.44445000 -0.47564200 0.00000000 -Zn 1.72694280 7.20919334 8.86369117 F 0 0.00000000 0.00000000 0.00000000 -0.01367100 -0.16007300 -0.14389800 0.00000000 -Zn -1.30707446 6.05135573 11.82969179 T 1 0.01390200 0.00331500 -0.00999300 0.01390200 0.00331500 -0.00999300 0.00000000 -Zn -1.33062694 8.34474575 6.02480873 F 0 0.00000000 0.00000000 0.00000000 0.01414100 -0.52350000 0.06973900 0.00000000 -Zn 1.72694280 3.23475801 10.56701930 F 0 0.00000000 0.00000000 0.00000000 -0.04111100 -0.10084400 -0.00583400 0.00000000 -Zn 1.77062700 9.17417641 13.02805081 T 1 0.01138700 -0.01745600 -0.00763300 0.01138700 -0.01745600 -0.00763300 0.00000000 -Zn -1.33062694 4.37031090 7.72813781 F 0 0.00000000 0.00000000 0.00000000 0.00524500 0.02361700 -0.78972500 0.00000000 -H 4.90620360 7.37729755 15.72559631 T 2 -0.00257200 -0.00953700 0.00934600 -0.00257200 -0.00953700 0.00934600 0.00000000 -H 1.75890792 5.42140727 14.96224940 T 2 0.02809400 0.00854500 0.02985400 0.02809400 0.00854500 0.02985400 0.00000000 -O 1.74933868 6.40391889 15.00901774 T 2 0.04106800 0.01127900 0.02331700 0.04106800 0.01127900 0.02331700 0.00000000 -C 4.88574629 6.65849088 14.87979835 T 2 0.01998200 0.00162000 0.00500200 0.01998200 0.00162000 0.00500200 0.00000000 -H 4.90628430 5.60745543 15.21878176 T 2 0.00146800 0.00812500 0.00314500 0.00146800 0.00812500 0.00314500 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz deleted file mode 100644 index 5a084c56c..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_610_1068_2_100-2.xyz +++ /dev/null @@ -1,300 +0,0 @@ -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-151.8167379 energy=-151.8167379 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-151.82241643 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 -0.29108000 0.17734900 1.09946100 0.00000000 -Ti -1.14430737 8.69088900 11.85827414 T 1 0.00154600 -0.00791200 -0.00231100 0.00154600 -0.00791200 -0.00231100 0.00000000 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 -0.01429000 -0.05141900 -0.04887000 0.00000000 -Ti 0.78674546 4.24572310 13.28982870 T 1 -0.00315100 -0.00914900 0.01658800 -0.00315100 -0.00914900 0.01658800 0.00000000 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00614500 0.03300700 -0.19992400 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 -0.33485100 -0.04578100 1.30982000 0.00000000 -Sb 2.16876819 2.22206961 14.66533306 T 1 -0.02571600 0.01073700 -0.01018700 -0.02571600 0.01073700 -0.01018700 0.00000000 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.15531100 -0.11523400 -0.50855300 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.26246600 0.20171400 -0.93811400 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.29423400 -0.29894600 -1.04032800 0.00000000 -Sb 3.71445940 -0.04696613 17.08938878 T 1 0.00337800 0.00068300 -0.01807300 0.00337800 0.00068300 -0.01807300 0.00000000 -Sb -1.20798443 5.96012518 12.09477387 T 1 -0.02878700 -0.01024600 -0.00989600 -0.02878700 -0.01024600 -0.00989600 0.00000000 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 -0.27904700 0.24388800 1.07773600 0.00000000 -Ti 2.74750685 8.99862570 12.92800935 T 1 -0.00248800 -0.00067700 -0.02101900 -0.00248800 -0.00067700 -0.02101900 0.00000000 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.19833200 0.12740000 0.09258000 0.00000000 -Ti 4.20610392 4.19458299 14.47582146 T 1 -0.00462500 0.02130300 -0.01338000 -0.00462500 0.02130300 -0.01338000 0.00000000 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 -0.06507100 0.01046000 -0.17870300 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 -0.40330400 -0.12412700 1.24640800 0.00000000 -Sb 6.44332188 2.52592307 15.91808325 T 1 -0.00291700 -0.03183900 0.03811700 -0.00291700 -0.03183900 0.03811700 0.00000000 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.09388200 -0.12838000 -0.60684800 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.25062600 0.19714800 -0.87888200 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.16932400 -0.14083200 -0.39695500 0.00000000 -Sb 7.67102956 0.32501894 18.17423056 T 1 -0.01385300 -0.03238600 0.01449700 -0.01385300 -0.03238600 0.01449700 0.00000000 -Sb 2.74603089 6.28613042 13.11904367 T 1 -0.00990200 0.00137100 0.00046500 -0.00990200 0.00137100 0.00046500 0.00000000 -C 2.25231415 4.60615990 14.57779114 T 2 0.02120800 -0.00634800 -0.01062200 0.02120800 -0.00634800 -0.01062200 0.00000000 -C 4.79864765 3.87361150 16.50687377 T 2 0.00835500 0.02424100 -0.00919400 0.00835500 0.02424100 -0.00919400 0.00000000 -H 5.27669299 4.70003497 17.05791946 T 2 0.00991800 -0.02080700 -0.00394000 0.00991800 -0.02080700 -0.00394000 0.00000000 -H 4.09943918 3.32806099 17.16067496 T 2 0.00435500 -0.02521500 0.00012700 0.00435500 -0.02521500 0.00012700 0.00000000 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.74260012 energy=-151.74260012 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.10310208 8.66827645 11.87317764 T 1 0.00569100 0.00090300 -0.00153800 0.00569100 0.00090300 -0.00153800 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.74229817 4.25330980 13.31309201 T 1 -0.01373600 -0.00838200 -0.01741600 -0.01373600 -0.00838200 -0.01741600 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.99813059 2.16482177 14.61671150 T 1 0.00857600 0.01123100 -0.00542700 0.00857600 0.01123100 -0.00542700 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.68412605 -0.15517329 17.15864359 T 1 0.00681400 0.00289200 0.00307800 0.00681400 0.00289200 0.00307800 -Sb -1.26728218 5.92493997 12.09661806 T 1 0.00963100 0.00315600 0.00518800 0.00963100 0.00315600 0.00518800 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.68213144 9.02216162 12.92161244 T 1 -0.00007100 -0.01733900 0.00013800 -0.00007100 -0.01733900 0.00013800 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.09021579 4.13504710 14.40139709 T 1 0.01603800 -0.01906900 0.02265900 0.01603800 -0.01906900 0.02265900 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.38525637 2.54919436 15.95660931 T 1 0.00963000 -0.03094600 -0.00202300 0.00963000 -0.03094600 -0.00202300 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.66410413 0.06879628 18.15969061 T 1 0.00459600 0.03022900 0.00122100 0.00459600 0.03022900 0.00122100 -Sb 2.74175045 6.31020392 13.10000539 T 1 -0.00648300 -0.01235600 0.01628900 -0.00648300 -0.01235600 0.01628900 -C 2.20327424 4.70558239 14.56376289 T 2 -0.00197100 -0.04725900 0.00796500 -0.00197100 -0.04725900 0.00796500 -C 4.53300801 3.64060286 16.41383163 T 2 0.06209400 0.02792100 0.03152300 0.06209400 0.02792100 0.03152300 -H 4.77938673 4.57000022 16.95269034 T 2 0.15455900 0.02785100 0.12747000 0.15455900 0.02785100 0.12747000 -H 3.89265632 2.98772233 17.02648251 T 2 0.03349000 0.04407800 -0.01332400 0.03349000 0.04407800 -0.01332400 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.5225752 energy=-151.5225752 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.10721965 8.66708741 11.87463400 T 1 0.01186500 0.00533700 0.00390900 0.01186500 0.00533700 0.00390900 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.74268193 4.25886068 13.33451715 T 1 -0.00685600 0.00412000 -0.00217800 -0.00685600 0.00412000 -0.00217800 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.97997462 2.15513559 14.62924223 T 1 -0.04250000 -0.00837400 -0.05083800 -0.04250000 -0.00837400 -0.05083800 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.67033756 -0.16916183 17.15828074 T 1 -0.00019400 -0.02519900 0.01840400 -0.00019400 -0.02519900 0.01840400 -Sb -1.28978294 5.92161563 12.10943085 T 1 0.00654900 -0.00386200 -0.00320100 0.00654900 -0.00386200 -0.00320100 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.67417106 9.06527532 12.93203937 T 1 -0.02659300 -0.01864900 -0.00591200 -0.02659300 -0.01864900 -0.00591200 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.07313854 4.16339058 14.34236616 T 1 0.00179500 -0.03422300 0.03277400 0.00179500 -0.03422300 0.03277400 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.32372814 2.59128147 15.95521239 T 1 0.03569300 -0.01606800 0.02902500 0.03569300 -0.01606800 0.02902500 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65499705 -0.04724077 18.16540431 T 1 0.00345200 0.02479600 -0.00820600 0.00345200 0.02479600 -0.00820600 -Sb 2.73530558 6.35299816 13.06807984 T 1 0.00383900 -0.03034200 0.02093600 0.00383900 -0.03034200 0.02093600 -C 2.21239233 4.79365739 14.53726709 T 2 -0.02344400 -0.03115400 0.01159900 -0.02344400 -0.03115400 0.01159900 -C 4.29695245 3.43389359 16.27759271 T 2 0.11670900 0.06351700 0.08734600 0.11670900 0.06351700 0.08734600 -H 4.30521945 4.50219258 16.61068475 T 2 0.21827000 0.02976400 0.15518400 0.21827000 0.02976400 0.15518400 -H 3.79287192 2.81826180 17.03270825 T 2 0.02479500 -0.01179100 -0.01588900 0.02479500 -0.01179100 -0.01588900 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.30788695 energy=-151.30788695 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.13635600 8.65506722 11.86194570 T 1 0.01331800 0.01389800 0.00929700 0.01331800 0.01389800 0.00929700 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.75914760 4.25142259 13.35107645 T 1 0.00475700 0.01405100 0.00562800 0.00475700 0.01405100 0.00562800 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.05878583 2.16714493 14.74261370 T 1 -0.03502500 0.01560800 -0.04585800 -0.03502500 0.01560800 -0.04585800 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.68570286 -0.13188121 17.11078566 T 1 -0.01218600 -0.01803800 0.02411000 -0.01218600 -0.01803800 0.02411000 -Sb -1.29321968 5.91727459 12.12713444 T 1 -0.01402200 0.00866400 -0.01385400 -0.01402200 0.00866400 -0.01385400 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.72933103 9.09912032 12.93947361 T 1 -0.02983200 -0.01333500 -0.00151400 -0.02983200 -0.01333500 -0.00151400 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.08769978 4.22192667 14.27759613 T 1 0.00652500 -0.00974200 0.01685000 0.00652500 -0.00974200 0.01685000 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.24237996 2.62215920 15.90501113 T 1 0.04337800 -0.01303000 0.02456400 0.04337800 -0.01303000 0.02456400 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65217128 -0.09561904 18.19249065 T 1 0.00524200 -0.00282400 -0.01238200 0.00524200 -0.00282400 -0.01238200 -Sb 2.71698098 6.39154195 13.03575540 T 1 0.01507300 0.00070900 -0.00440300 0.01507300 0.00070900 -0.00440300 -C 2.22408272 4.87015064 14.50202101 T 2 -0.02003500 -0.04050200 -0.00905400 -0.02003500 -0.04050200 -0.00905400 -C 4.06283418 3.30798573 16.13632947 T 2 0.07945100 -0.00724000 0.04378600 0.07945100 -0.00724000 0.04378600 -H 3.86757032 4.41767729 16.29870326 T 2 0.23622300 0.02440300 0.16140600 0.23622300 0.02440300 0.16140600 -H 3.74419084 2.82820760 17.06946700 T 2 0.01589800 -0.11606800 -0.00908300 0.01589800 -0.11606800 -0.00908300 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.01997609 energy=-151.01997609 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.16176521 8.62384188 11.85183099 T 1 0.00922200 0.02605200 0.00428000 0.00922200 0.02605200 0.00428000 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.78817574 4.23044285 13.37876714 T 1 -0.07416800 0.01624000 -0.07937100 -0.07416800 0.01624000 -0.07937100 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.13148785 2.14976757 14.83016647 T 1 -0.04820800 0.05230000 0.00617300 -0.04820800 0.05230000 0.00617300 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.70053302 -0.08906884 17.07044109 T 1 0.00426800 -0.00239000 0.00475400 0.00426800 -0.00239000 0.00475400 -Sb -1.27301856 5.89350305 12.14065889 T 1 -0.03637600 0.03525100 -0.01762500 -0.03637600 0.03525100 -0.01762500 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.77714986 9.10640862 12.94514068 T 1 -0.01489600 0.03094600 0.00693500 -0.01489600 0.03094600 0.00693500 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.09130502 4.24537847 14.22095240 T 1 -0.05575000 0.03639600 -0.02460500 -0.05575000 0.03639600 -0.02460500 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.18483683 2.63082017 15.86325579 T 1 -0.00751000 0.03596100 -0.00554100 -0.00751000 0.03596100 -0.00554100 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65358294 -0.10803291 18.22098014 T 1 -0.00794300 -0.00848500 -0.00234500 -0.00794300 -0.00848500 -0.00234500 -Sb 2.70095073 6.40982762 13.02824067 T 1 0.01100400 0.04826900 -0.07420300 0.01100400 0.04826900 -0.07420300 -C 2.22139258 4.91663650 14.50659677 T 2 -0.02829400 0.03343800 -0.17891100 -0.02829400 0.03343800 -0.17891100 -C 3.92325429 3.31389223 16.06643052 T 2 -0.07771200 -0.03753400 0.06271200 -0.07771200 -0.03753400 0.06271200 -H 3.44926048 4.38303252 16.00480629 T 2 0.50610400 -0.15786300 0.45260800 0.50610400 -0.15786300 0.45260800 -H 3.72264779 3.02916855 17.10544556 T 2 0.02539000 -0.21492900 0.04294400 0.02539000 -0.21492900 0.04294400 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-150.610064 energy=-150.610064 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.16283630 8.60200501 11.85162774 T 1 0.00254800 -0.00030300 0.00028500 0.00254800 -0.00030300 0.00028500 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.82494355 4.21225740 13.42107816 T 1 -0.00402500 -0.00376800 0.00062200 -0.00402500 -0.00376800 0.00062200 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.16056645 2.11543364 14.82196302 T 1 0.00328500 -0.00520100 0.00821700 0.00328500 -0.00520100 0.00821700 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.70075760 -0.08580438 17.06679621 T 1 0.00245100 0.00049600 0.00538500 0.00245100 0.00049600 0.00538500 -Sb -1.25234013 5.87506044 12.14799050 T 1 -0.01131700 -0.00984900 -0.00247800 -0.01131700 -0.00984900 -0.00247800 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.78581750 9.08083835 12.94724265 T 1 -0.00696700 -0.00405900 0.00189900 -0.00696700 -0.00405900 0.00189900 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.13063821 4.22213818 14.23561467 T 1 0.00381900 0.00631000 -0.00023100 0.00381900 0.00631000 -0.00023100 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.19237842 2.61465119 15.86606330 T 1 -0.00325200 0.00045300 0.00242900 -0.00325200 0.00045300 0.00242900 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65571698 -0.10849176 18.22370333 T 1 -0.00219800 -0.00854400 -0.00313700 -0.00219800 -0.00854400 -0.00313700 -Sb 2.68931268 6.38520326 13.07077921 T 1 0.00125100 -0.00637100 0.01657500 0.00125100 -0.00637100 0.01657500 -C 2.23688656 4.90006863 14.61901635 T 2 0.00753100 0.00060900 -0.00491300 0.00753100 0.00060900 -0.00491300 -C 3.97289859 3.33564611 16.02945400 T 2 0.00949700 0.00427200 0.00012400 0.00949700 0.00427200 0.00012400 -H 3.14290816 4.48254344 15.72609684 T 2 -0.00533400 -0.00113600 0.00558900 -0.00533400 -0.00113600 0.00558900 -H 3.71053531 3.15934260 17.08247975 T 2 0.00458100 -0.00373200 -0.00200000 0.00458100 -0.00373200 -0.00200000 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-150.88185895 energy=-150.88185895 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.16369432 8.59772811 11.85067998 T 1 -0.00340000 -0.01893700 -0.00676900 -0.00340000 -0.01893700 -0.00676900 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.83233316 4.20335311 13.42853055 T 1 0.03525600 -0.04381800 0.02952800 0.03525600 -0.04381800 0.02952800 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.17918030 2.11142313 14.82426963 T 1 0.09594700 -0.01707500 0.01731200 0.09594700 -0.01707500 0.01731200 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.69821334 -0.09000403 17.06535770 T 1 -0.01446600 -0.02281300 -0.00675600 -0.01446600 -0.02281300 -0.00675600 -Sb -1.24639512 5.87082746 12.15189811 T 1 0.01707900 -0.03156000 0.01792200 0.01707900 -0.03156000 0.01792200 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.78932299 9.06835108 12.94733797 T 1 0.01069700 -0.08998900 0.00495300 0.01069700 -0.08998900 0.00495300 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.15648892 4.19737678 14.25423193 T 1 0.14245300 -0.13285500 0.08025000 0.14245300 -0.13285500 0.08025000 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.20707625 2.59592191 15.86708536 T 1 0.07902200 -0.08479200 0.00820900 0.07902200 -0.08479200 0.00820900 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65508228 -0.10957533 18.22500884 T 1 -0.00364600 -0.01130600 0.00809100 -0.00364600 -0.01130600 0.00809100 -Sb 2.69415690 6.37201395 13.08948768 T 1 0.01664000 -0.08062800 0.11223300 0.01664000 -0.08062800 0.11223300 -C 2.23679582 4.88303862 14.66353907 T 2 0.02162300 -0.08549100 0.22890400 0.02162300 -0.08549100 0.22890400 -C 4.04317782 3.28819968 16.02274232 T 2 0.36515500 -0.24674200 -0.04369700 0.36515500 -0.24674200 -0.04369700 -H 2.97299683 4.63729878 15.63099057 T 2 -0.90378700 0.81672200 -0.48611800 -0.90378700 0.81672200 -0.48611800 -H 3.72249558 3.16629966 17.07095997 T 2 0.07917000 0.03295700 -0.05585000 0.07917000 0.03295700 -0.05585000 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.22785045 energy=-151.22785045 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.16863287 8.59107067 11.84704849 T 1 -0.01120600 -0.03241600 0.00051300 -0.01120600 -0.03241600 0.00051300 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.82082212 4.17760851 13.41361206 T 1 -0.00239300 -0.07147300 -0.02331400 -0.00239300 -0.07147300 -0.02331400 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.21911192 2.11239615 14.83162861 T 1 0.10398300 0.01466000 0.00621300 0.10398300 0.01466000 0.00621300 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.69460264 -0.10253179 17.06063141 T 1 0.00050600 -0.02249100 -0.01219900 0.00050600 -0.02249100 -0.01219900 -Sb -1.24283629 5.86043814 12.15884380 T 1 0.00807600 0.00295100 0.01126400 0.00807600 0.00295100 0.01126400 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.79495187 9.03522152 12.94763805 T 1 0.01603800 -0.07386300 0.00639000 0.01603800 -0.07386300 0.00639000 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.17287564 4.17918525 14.26494151 T 1 0.02062600 -0.04416200 0.05469800 0.02062600 -0.04416200 0.05469800 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.24090278 2.55600511 15.87001868 T 1 0.07710200 -0.07040900 0.00226300 0.07710200 -0.07040900 0.00226300 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 7.65107878 -0.11393700 18.22813397 T 1 -0.00443400 -0.01969700 0.00360200 -0.00443400 -0.01969700 0.00360200 -Sb 2.69327643 6.35057179 13.09453391 T 1 -0.01720500 -0.07407100 0.02562500 -0.01720500 -0.07407100 0.02562500 -C 2.20169507 4.87203230 14.65466762 T 2 -0.09303000 -0.03283800 -0.04229000 -0.09303000 -0.03283800 -0.04229000 -C 4.10574094 3.26116499 16.01337688 T 2 0.16142200 -0.07889500 -0.00417800 0.16142200 -0.07889500 -0.00417800 -H 2.78713314 4.86160617 15.62546472 T 2 -0.47336000 0.55859600 -0.01843400 -0.47336000 0.55859600 -0.01843400 -H 3.76503676 3.16734280 17.05868212 T 2 0.12162800 0.00309500 -0.03700600 0.12162800 0.00309500 -0.03700600 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-151.44693587 energy=-151.44693587 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.17457660 8.58641242 11.84591313 T 1 -0.00665700 -0.00092200 -0.00135000 -0.00665700 -0.00092200 -0.00135000 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.81727024 4.14884357 13.39824348 T 1 -0.00691600 -0.02783000 -0.01818300 -0.00691600 -0.02783000 -0.01818300 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 2.26418112 2.11938409 14.85189006 T 1 0.06514700 0.02005200 0.02023000 0.06514700 0.02005200 0.02023000 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.69866727 -0.11220905 17.05468867 T 1 -0.00333500 -0.01269000 -0.00527900 -0.00333500 -0.01269000 -0.00527900 -Sb -1.23655478 5.85972812 12.16152512 T 1 0.02259000 -0.00083100 0.01008300 0.02259000 -0.00083100 0.01008300 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.80587636 9.00527523 12.95012830 T 1 0.01605000 -0.04740100 0.00080700 0.01605000 -0.04740100 0.00080700 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 4.19172490 4.18334779 14.27325208 T 1 0.01598200 -0.00261700 0.01814100 0.01598200 -0.00261700 0.01814100 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 6.26431350 2.52677238 15.86221229 T 1 0.02987600 -0.05732600 -0.01553000 0.02987600 -0.05732600 -0.01553000 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sb 4.26650028 9.11007222 15.20788425 T 1 -0.01102900 -0.01995600 -0.00056700 -0.01102900 -0.01995600 -0.00056700 -Sb 2.68614637 6.32292260 13.08092002 T 1 -0.00354200 -0.03732100 -0.02182700 -0.00354200 -0.03732100 -0.02182700 -C 2.19359593 4.85967089 14.65224738 T 2 -0.02109700 -0.01869300 -0.00519900 -0.02109700 -0.01869300 -0.00519900 -C 4.13975011 3.26257760 16.01181627 T 2 0.05442600 0.01089100 -0.01425500 0.05442600 0.01089100 -0.01425500 -H 2.54572818 5.09566568 15.67395026 T 2 -0.33011600 0.30492500 0.08856400 -0.33011600 0.30492500 0.08856400 -H 3.82200792 3.16539289 17.06163835 T 2 0.06617800 -0.00152000 0.02858600 0.06617800 -0.00152000 0.02858600 -28 -Lattice="7.850831508636475 2.726364799662118e-16 2.226245641708374 -3.383115768432617 9.233924865722656 -3.0255379676818848 -0.0 3.663177786550776e-15 29.912118911743164" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-151.74586088 energy=-151.74586088 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-151.74134252 pbc="T T T" -Ti -0.18204224 2.84122776 8.43164532 F 0 0.00000000 0.00000000 0.00000000 -0.31952500 0.21696400 1.19098300 0.00000000 -Ti -1.12968141 8.70433489 11.84309292 T 1 0.00661400 -0.01951100 -0.01083000 0.00661400 -0.01951100 -0.01083000 0.00000000 -Ti 1.30719638 5.91920279 10.65789072 F 0 0.00000000 0.00000000 0.00000000 -0.35036600 0.04096000 0.14079500 0.00000000 -Ti 0.79142305 4.31043974 13.29958706 T 1 0.01588100 0.00880000 0.01486700 0.01588100 0.00880000 0.01486700 0.00000000 -Ti 2.99875422 1.30224060 12.17065994 F 0 0.00000000 0.00000000 0.00000000 0.08267000 0.19652900 -0.07807600 0.00000000 -Ti -1.87360012 7.45819019 6.91887609 F 0 0.00000000 0.00000000 0.00000000 -0.31477600 -0.05109500 1.35371400 0.00000000 -Sb 2.00369881 2.22020802 14.65099525 T 1 -0.01562000 0.01303000 0.00179600 -0.01562000 0.01303000 0.00179600 0.00000000 -Sb 1.36385978 8.74067997 10.45806829 F 0 0.00000000 0.00000000 0.00000000 0.21539100 -0.08113300 -0.66734300 0.00000000 -Sb -0.12537881 5.66270493 8.23182241 F 0 0.00000000 0.00000000 0.00000000 0.26652700 0.21421600 -0.96995900 0.00000000 -Sb 1.25053287 3.09772589 10.85771410 F 0 0.00000000 0.00000000 0.00000000 0.21684400 -0.12963500 -0.91370700 0.00000000 -Sb 3.76947981 0.80322545 16.98196440 T 1 0.00241900 -0.01763600 -0.00455400 0.00241900 -0.01763600 -0.00455400 0.00000000 -Sb -1.29650876 5.95676537 12.13050527 T 1 0.00313100 0.00473600 0.00214500 0.00313100 0.00473600 0.00214500 0.00000000 -Ti 3.74337352 2.84122776 9.54476826 F 0 0.00000000 0.00000000 0.00000000 -0.31899300 0.20762800 1.08255200 0.00000000 -Ti 2.82275656 9.08173812 12.91560872 T 1 0.00084000 -0.01341700 -0.00127200 0.00084000 -0.01341700 -0.00127200 0.00000000 -Ti 5.23261226 5.91920279 11.77101366 F 0 0.00000000 0.00000000 0.00000000 0.26254800 -0.18705400 -0.03880600 0.00000000 -Ti 4.19854186 4.17067031 14.32311142 T 1 -0.04691600 -0.01442600 0.00427800 -0.04691600 -0.01442600 0.00427800 0.00000000 -Ti 6.92416990 1.30224060 13.28378288 F 0 0.00000000 0.00000000 0.00000000 -0.03335900 -0.02627600 -0.17080000 0.00000000 -Ti 2.05181563 7.45819019 8.03199903 F 0 0.00000000 0.00000000 0.00000000 -0.44153700 -0.07793900 1.34588600 0.00000000 -Sb 6.34966033 2.61089525 15.76403783 T 1 -0.01292500 -0.01340500 0.00432600 -0.01292500 -0.01340500 0.00432600 0.00000000 -Sb -2.56155574 8.74067997 9.34494559 F 0 0.00000000 0.00000000 0.00000000 0.27482000 -0.19604400 -0.56667500 0.00000000 -Sb 3.80003703 5.66270493 9.34494535 F 0 0.00000000 0.00000000 0.00000000 0.27747300 0.19828200 -0.93147100 0.00000000 -Sb 5.17594874 3.09772589 11.97083704 F 0 0.00000000 0.00000000 0.00000000 0.25833400 -0.24216700 -0.81017700 0.00000000 -Sb 4.30266385 9.18125532 15.17327835 T 1 0.00087400 -0.02493800 0.01656100 0.00087400 -0.02493800 0.01656100 0.00000000 -Sb 2.76464250 6.37910155 13.08848826 T 1 0.00213300 -0.00802900 0.01120600 0.00213300 -0.00802900 0.01120600 0.00000000 -C 2.25981535 4.92345771 14.65275610 T 2 0.00988400 -0.01453200 -0.01257600 0.00988400 -0.01453200 -0.01257600 0.00000000 -C 3.97565106 2.83107470 15.99057001 T 2 -0.01388000 0.00345700 -0.01129200 -0.01388000 0.00345700 -0.01129200 0.00000000 -H 2.02321600 5.32800302 15.65546163 T 2 -0.01740500 0.01089300 -0.00366700 -0.01740500 0.01089300 -0.00366700 0.00000000 -H 3.72646331 3.60311005 16.75729610 T 2 -0.01108300 0.00174000 0.02209700 -0.01108300 0.00174000 0.02209700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz deleted file mode 100644 index 7d06764a3..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_641_8304_21_011-2.xyz +++ /dev/null @@ -1,530 +0,0 @@ -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-334.3770496 energy=-334.3770496 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-334.35868643 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00603600 -0.05361100 0.28442400 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.02162600 -0.48033400 -0.66146500 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.02341000 0.48306900 -0.66357700 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00589400 0.05469200 0.28538100 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.06878200 0.16337800 -0.14388100 0.00000000 -Hf 6.33030810 2.64590593 16.50267405 T 1 0.00008500 0.00572400 -0.00395200 0.00008500 0.00572400 -0.00395200 0.00000000 -Hf 6.32756086 5.50048558 16.50297968 T 1 0.00397300 0.00011500 -0.00555700 0.00397300 0.00011500 -0.00555700 0.00000000 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.07405500 -0.16620300 -0.14041900 0.00000000 -Al 3.74527748 2.16507557 15.08113749 T 1 -0.00225100 0.00072100 -0.02727000 -0.00225100 0.00072100 -0.02727000 0.00000000 -Al 3.74625597 5.98407663 15.08109618 T 1 -0.00772500 0.00416100 -0.02468700 -0.00772500 0.00416100 -0.02468700 0.00000000 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.04208600 -0.00024200 -0.17812200 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.03740000 0.00270100 -0.18609500 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00145900 0.01301800 -0.53326700 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00327600 -0.01129900 -0.53464000 0.00000000 -Al 7.57926033 0.01095988 15.82036389 T 1 0.00426500 -0.00333800 -0.01552500 0.00426500 -0.00333800 -0.01552500 0.00000000 -Al 5.08910858 0.01148597 15.78630222 T 1 0.01124300 0.00029700 0.00223400 0.01124300 0.00029700 0.00223400 0.00000000 -Co 3.75175268 0.01097991 13.60208763 T 1 -0.00360400 -0.00249500 -0.02499900 -0.00360400 -0.00249500 -0.02499900 0.00000000 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.81835400 -0.00253400 0.63886100 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.82108900 -0.00173200 0.64067600 0.00000000 -Co 3.89859637 4.07384884 16.61910023 T 1 0.01055000 0.00198200 0.03695900 0.01055000 0.00198200 0.03695900 0.00000000 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00364100 -0.00350300 0.82597900 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.01810300 -0.00867500 -0.01356600 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.05058800 -0.00922000 -0.16481400 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 -0.03231600 -0.00119600 -0.18827200 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 -0.01641700 -0.03658600 0.26013200 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02645300 -0.45965600 -0.56850300 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02556100 0.46408900 -0.56535800 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 -0.01657100 0.03728700 0.26016700 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.01583200 0.14726500 -0.14947400 0.00000000 -Hf 1.19973803 2.59679332 16.49605967 T 1 -0.01570400 -0.00120300 0.00938500 -0.01570400 -0.00120300 0.00938500 0.00000000 -Hf 1.20258545 5.54633192 16.49401135 T 1 -0.02794900 0.01744400 0.00473700 -0.02794900 0.01744400 0.00473700 0.00000000 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.01255300 -0.14928400 -0.15065700 0.00000000 -Al 8.94044918 2.15732431 15.08886997 T 1 0.00093800 0.01327400 -0.00973900 0.00093800 0.01327400 -0.00973900 0.00000000 -Al 8.93942020 5.99061164 15.09012532 T 1 0.00450600 -0.00465200 -0.01067600 0.00450600 -0.00465200 -0.01067600 0.00000000 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.03923100 -0.00014700 -0.11917300 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.03262200 0.00225300 -0.13483300 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00764900 0.00156500 -0.51518200 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00908300 0.00032400 -0.51662800 0.00000000 -Al 2.41492488 0.01074336 15.80648586 T 1 0.01073700 -0.00090300 -0.01152300 0.01073700 -0.00090300 -0.01152300 0.00000000 -Al 10.24010375 0.00946217 15.83269755 T 1 0.01921400 0.00487600 -0.01197800 0.01921400 0.00487600 -0.01197800 0.00000000 -Co 8.90394443 0.00992443 13.60196600 T 1 0.00644900 0.00136600 0.01584400 0.00644900 0.00136600 0.01584400 0.00000000 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.80954800 -0.00251500 0.67280400 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.81837000 -0.00182500 0.67569800 0.00000000 -Co 8.40458999 4.07391970 16.60175589 T 1 -0.00966600 -0.00353500 0.00599600 -0.00966600 -0.00353500 0.00599600 0.00000000 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00534600 -0.00333800 0.80726100 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.06102100 -0.01071100 0.45115000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.08200900 -0.00696100 0.40291500 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.01564400 -0.00149800 0.01001700 0.00000000 -H 5.15345541 4.06898889 17.64486195 T 2 0.00234800 0.00681500 0.01550800 0.00234800 0.00681500 0.01550800 0.00000000 -C 2.52874837 4.07287242 17.78431719 T 2 0.00389000 -0.00475700 -0.04027800 0.00389000 -0.00475700 -0.04027800 0.00000000 -C 1.26460034 4.07094748 18.17429599 T 2 -0.03421300 0.00553600 0.00798200 -0.03421300 0.00553600 0.00798200 0.00000000 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.17741613 energy=-333.17741613 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.20130546 2.50244095 16.60934067 T 1 0.41011700 0.09114900 -0.24293900 0.41011700 0.09114900 -0.24293900 -Hf 6.45315934 5.37519043 16.42201831 T 1 0.07190500 0.10125500 0.07522200 0.07190500 0.10125500 0.07522200 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.69247489 2.12864915 15.04639848 T 1 0.02267000 -0.00352900 0.03248700 0.02267000 -0.00352900 0.03248700 -Al 3.72778315 5.96761477 15.06197488 T 1 0.02100400 -0.06086600 0.07688800 0.02100400 -0.06086600 0.07688800 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.55748164 -0.01967188 15.84597704 T 1 0.02300900 -0.02556200 -0.05361900 0.02300900 -0.02556200 -0.05361900 -Al 5.03910566 -0.03981396 15.82959625 T 1 0.00439500 0.01291500 0.06001900 0.00439500 0.01291500 0.06001900 -Co 3.73923260 -0.01261264 13.60801134 T 1 0.01718300 -0.01571600 0.00024400 0.01718300 -0.01571600 0.00024400 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.34746719 4.00047875 16.56915719 T 1 0.27201000 -0.19496800 0.09911800 0.27201000 -0.19496800 0.09911800 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.85362984 2.48715233 16.67656595 T 1 -0.05760100 0.03349900 -0.00070600 -0.05760100 0.03349900 -0.00070600 -Hf 1.09668478 5.28068903 16.56426253 T 1 -0.11538600 0.03842000 0.01008400 -0.11538600 0.03842000 0.01008400 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.83387894 2.12152534 15.05691318 T 1 0.01365900 -0.02444300 -0.04548700 0.01365900 -0.02444300 -0.04548700 -Al 8.92618946 5.99013071 15.04408809 T 1 0.00605500 -0.00766700 -0.02681600 0.00605500 -0.00766700 -0.02681600 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.37799244 -0.03815899 15.82839671 T 1 0.01448500 -0.01007600 0.00146000 0.01448500 -0.01007600 0.00146000 -Al 10.22138518 -0.06562459 15.86898737 T 1 0.00817100 -0.01783000 0.00881400 0.00817100 -0.01783000 0.00881400 -Co 8.92306392 0.00070808 13.62380814 T 1 0.02615800 -0.01769500 -0.01906100 0.02615800 -0.01769500 -0.01906100 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.06400109 4.03648078 16.50430258 T 1 -0.09725500 -0.01696700 -0.04747800 -0.09725500 -0.01696700 -0.04747800 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 9.98195037 4.01905503 17.77616611 T 2 -0.18289300 0.00039500 -0.00361900 -0.18289300 0.00039500 -0.00361900 -C 2.06604601 3.71579065 18.03827554 T 2 -0.44263400 0.05483300 0.37765600 -0.44263400 0.05483300 0.37765600 -C 3.31015700 3.39511898 17.87571532 T 2 -0.25114700 0.62799700 0.29234600 -0.25114700 0.62799700 0.29234600 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.72342754 energy=-333.72342754 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.73380037 2.38198314 16.88189711 T 1 0.02230400 0.00716000 0.03171300 0.02230400 0.00716000 0.03171300 -Hf 6.35855575 5.26094084 16.33987841 T 1 0.00643200 0.00415500 -0.00738500 0.00643200 0.00415500 -0.00738500 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.66218334 2.12667697 14.99711575 T 1 -0.01229900 -0.01022800 0.00381300 -0.01229900 -0.01022800 0.00381300 -Al 3.70250505 6.02195174 14.98510476 T 1 0.00028400 0.02514600 -0.03952900 0.00028400 0.02514600 -0.03952900 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.53741498 -0.00182189 15.91718761 T 1 -0.01024100 -0.01141100 -0.01370600 -0.01024100 -0.01141100 -0.01370600 -Al 5.04127453 -0.06694193 15.76170303 T 1 -0.02383600 0.01108300 0.02187400 -0.02383600 0.01108300 0.02187400 -Co 3.72309864 0.00026753 13.60277255 T 1 0.01374700 -0.00244300 -0.01561100 0.01374700 -0.00244300 -0.01561100 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.00716262 4.20410584 16.46940785 T 1 0.06636300 0.03747000 -0.01423200 0.06636300 0.03747000 -0.01423200 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 0.93374890 2.45785917 16.66418103 T 1 -0.19444300 0.00710300 -0.04210200 -0.19444300 0.00710300 -0.04210200 -Hf 1.22334328 5.25676999 16.55780302 T 1 0.10050300 -0.06366100 -0.01153700 0.10050300 -0.06366100 -0.01153700 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.82842712 2.14305815 15.10363130 T 1 -0.02017700 -0.01270600 -0.02411200 -0.02017700 -0.01270600 -0.02411200 -Al 8.92066194 5.98978271 15.06712060 T 1 0.01645600 -0.02406800 0.00398600 0.01645600 -0.02406800 0.00398600 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.36324774 -0.03579326 15.82670412 T 1 -0.01840900 -0.01691600 -0.02396100 -0.01840900 -0.01691600 -0.02396100 -Al 10.21381737 -0.05264183 15.85403058 T 1 -0.02142200 -0.03189700 0.01599100 -0.02142200 -0.03189700 0.01599100 -Co 8.89301880 0.01467148 13.63682011 T 1 -0.00966700 -0.01406800 -0.00320700 -0.00966700 -0.01406800 -0.00320700 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.17890252 4.04498803 16.54769817 T 1 0.04150000 -0.04906400 0.00322000 0.04150000 -0.04906400 0.00322000 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.18157514 4.00118548 17.80000677 T 2 0.00622500 0.03332000 0.04357200 0.00622500 0.03332000 0.04357200 -C 2.57370961 3.66702930 17.58980932 T 2 -0.00542100 -0.10777100 0.05855700 -0.00542100 -0.10777100 0.05855700 -C 3.56312448 2.69366323 17.56153319 T 2 0.10018800 0.32885700 0.31488900 0.10018800 0.32885700 0.31488900 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.84719213 energy=-332.84719213 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.71163913 2.37166090 16.85501541 T 1 0.01642700 0.00515500 0.00068800 0.01642700 0.00515500 0.00068800 -Hf 6.35694201 5.26318469 16.35055055 T 1 -0.00814900 -0.03160000 0.03272500 -0.00814900 -0.03160000 0.03272500 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.66972150 2.13040562 14.98860100 T 1 -0.09743000 -0.02507300 0.08719500 -0.09743000 -0.02507300 0.08719500 -Al 3.69980108 5.99791409 15.02572821 T 1 -0.01845600 0.08357400 -0.08675800 -0.01845600 0.08357400 -0.08675800 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.55239785 0.00791140 15.92020232 T 1 0.00292000 0.01048100 -0.01774300 0.00292000 0.01048100 -0.01774300 -Al 5.06621677 -0.08391818 15.74096092 T 1 0.01596200 -0.02243300 0.01740900 0.01596200 -0.02243300 0.01740900 -Co 3.70904634 -0.00376233 13.62191319 T 1 -0.00216900 0.02140000 0.02669400 -0.00216900 0.02140000 0.02669400 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.94674459 4.16763662 16.49111675 T 1 0.43980300 0.29078900 -0.21621000 0.43980300 0.29078900 -0.21621000 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.13075324 2.45128896 16.70234005 T 1 -0.68017100 -0.13586100 -0.13928800 -0.68017100 -0.13586100 -0.13928800 -Hf 1.11475983 5.31205705 16.57139504 T 1 0.32738900 -0.31979800 0.00743300 0.32738900 -0.31979800 0.00743300 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.85945494 2.16159756 15.12667030 T 1 -0.05567900 -0.02824200 -0.02647800 -0.05567900 -0.02824200 -0.02647800 -Al 8.90807013 6.00669338 15.06532647 T 1 0.03757800 -0.01240300 0.00167500 0.03757800 -0.01240300 0.00167500 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.39166630 -0.02351531 15.85160456 T 1 -0.07173900 -0.09352200 -0.01866000 -0.07173900 -0.09352200 -0.01866000 -Al 10.23961376 -0.01924491 15.83902653 T 1 -0.03759000 -0.07953800 -0.02196300 -0.03759000 -0.07953800 -0.02196300 -Co 8.91003428 0.02570592 13.63823976 T 1 -0.02704400 -0.01054500 -0.02743600 -0.02704400 -0.01054500 -0.02743600 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.13002749 4.09435888 16.54147049 T 1 0.11304500 -0.05427800 -0.01088000 0.11304500 -0.05427800 -0.01088000 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.17307439 3.96750625 17.75998586 T 2 0.04512600 0.02632600 0.04815000 0.04512600 0.02632600 0.04815000 -C 2.58127325 3.78710799 17.55638645 T 2 0.48762200 -1.36038000 -0.18523400 0.48762200 -1.36038000 -0.18523400 -C 3.43915506 2.37476091 17.22305265 T 2 -0.52618800 1.72220400 0.61843000 -0.52618800 1.72220400 0.61843000 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.2444172 energy=-332.2444172 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.70877766 2.37089837 16.85683217 T 1 -0.00076600 0.00194100 -0.00753200 -0.00076600 0.00194100 -0.00753200 -Hf 6.35699499 5.26938978 16.34560029 T 1 0.00343200 0.00301200 -0.00005900 0.00343200 0.00301200 -0.00005900 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.68630646 2.13276922 14.97361040 T 1 -0.00456000 -0.00188700 -0.00690800 -0.00456000 -0.00188700 -0.00690800 -Al 3.70313043 5.98590024 15.03948275 T 1 0.00349400 0.00250300 -0.00159500 0.00349400 0.00250300 -0.00159500 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.55191208 0.00616976 15.92317454 T 1 -0.00398400 -0.00126500 0.00172800 -0.00398400 -0.00126500 0.00172800 -Al 5.06172746 -0.08153977 15.73882047 T 1 0.00125700 0.00317200 0.00829000 0.00125700 0.00317200 0.00829000 -Co 3.70904324 -0.00799275 13.61740113 T 1 0.00240800 0.00362500 0.00181200 0.00240800 0.00362500 0.00181200 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.87100402 4.11885155 16.52829598 T 1 0.00958400 0.00000900 -0.00845600 0.00958400 0.00000900 -0.00845600 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.24310970 2.47376832 16.72777346 T 1 -0.00751800 0.00237500 0.00469900 -0.00751800 0.00237500 0.00469900 -Hf 1.06073444 5.36715993 16.56976738 T 1 -0.00097100 0.00213700 -0.00558200 -0.00097100 0.00213700 -0.00558200 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.86804769 2.16492219 15.12978901 T 1 -0.00104900 -0.00177700 -0.00307800 -0.00104900 -0.00177700 -0.00307800 -Al 8.90062346 6.01072471 15.06283521 T 1 0.00129600 0.00061000 -0.00485800 0.00129600 0.00061000 -0.00485800 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.40519279 -0.00852617 15.85426223 T 1 -0.00101200 0.00637300 -0.00258500 -0.00101200 0.00637300 -0.00258500 -Al 10.24475037 -0.00600099 15.84223308 T 1 0.00104000 0.00123800 0.00194200 0.00104000 0.00123800 0.00194200 -Co 8.91399970 0.02750809 13.64363809 T 1 0.00084900 -0.00001400 -0.00299200 0.00084900 -0.00001400 -0.00299200 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.11438635 4.10391874 16.54164631 T 1 0.01531000 -0.00355300 -0.01259300 0.01531000 -0.00355300 -0.01259300 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.16640726 3.96162221 17.74975847 T 2 0.00049300 -0.00395600 -0.00692100 0.00049300 -0.00395600 -0.00692100 -C 2.49857032 4.01415749 17.58564631 T 2 -0.01549900 0.00769000 0.01217800 -0.01549900 0.00769000 0.01217800 -C 3.52815841 2.08788342 17.12277961 T 2 0.00091100 0.00164800 -0.00433100 0.00091100 0.00164800 -0.00433100 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.44026907 energy=-332.44026907 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.73888855 2.37103060 16.83538249 T 1 0.08929300 0.00348000 -0.07519300 0.08929300 0.00348000 -0.07519300 -Hf 6.38664038 5.26708564 16.33555379 T 1 0.10484800 -0.01607400 -0.03463400 0.10484800 -0.01607400 -0.03463400 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.69736631 2.13084915 14.94611846 T 1 0.03764800 -0.00411200 -0.09750200 0.03764800 -0.00411200 -0.09750200 -Al 3.70446520 5.97094811 15.05623503 T 1 0.00262400 -0.05538000 0.05469900 0.00262400 -0.05538000 0.05469900 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.54935473 0.00331992 15.92721256 T 1 -0.01060500 -0.01007500 0.01155000 -0.01060500 -0.01007500 0.01155000 -Al 5.05184089 -0.08083757 15.74506645 T 1 -0.03249000 0.00073400 0.02537300 -0.03249000 0.00073400 0.02537300 -Co 3.71190644 -0.01359766 13.61102678 T 1 0.01345500 -0.01815900 -0.02512100 0.01345500 -0.01815900 -0.02512100 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.81556553 4.04307496 16.57138466 T 1 -0.18861800 -0.26895700 0.14470900 -0.18861800 -0.26895700 0.14470900 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.33245098 2.49870696 16.74468597 T 1 0.30682500 0.10072300 0.06617800 0.30682500 0.10072300 0.06617800 -Hf 1.02088339 5.41395045 16.57426156 T 1 -0.12927300 0.15688800 0.01107900 -0.12927300 0.15688800 0.01107900 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.87282473 2.16656368 15.13338529 T 1 0.01323800 0.00162400 0.00913200 0.01323800 0.00162400 0.00913200 -Al 8.89893641 6.01393097 15.05815324 T 1 -0.00220700 0.01961800 -0.02505900 -0.00220700 0.01961800 -0.02505900 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.41618743 0.00066753 15.85316850 T 1 0.03742600 0.03270300 -0.00985200 0.03742600 0.03270300 -0.00985200 -Al 10.24693331 0.00989378 15.84766305 T 1 0.01172200 0.05704000 0.01853800 0.01172200 0.05704000 0.01853800 -Co 8.91496477 0.02913047 13.64942986 T 1 0.00291300 0.00576000 0.01850400 0.00291300 0.00576000 0.01850400 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.08997970 4.10897101 16.53784363 T 1 -0.08420600 0.01809000 -0.02087000 -0.08420600 0.01809000 -0.02087000 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.15454701 3.95798356 17.73566263 T 2 -0.03695200 -0.01589500 -0.04676000 -0.03695200 -0.01589500 -0.04676000 -C 2.42209207 4.16384524 17.59977243 T 2 -0.26940300 0.52074200 0.04756400 -0.26940300 0.52074200 0.04756400 -C 3.59936211 1.93668325 17.03484820 T 2 0.25241800 -0.53009100 -0.30416000 0.25241800 -0.53009100 -0.30416000 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.75874074 energy=-332.75874074 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.81261291 2.39030755 16.77896220 T 1 0.18535700 0.03791100 -0.13476100 0.18535700 0.03791100 -0.13476100 -Hf 6.44518273 5.26283141 16.34043911 T 1 0.13758500 -0.00419600 0.01088900 0.13758500 -0.00419600 0.01088900 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.71043345 2.12666412 14.90247464 T 1 0.03589000 -0.00660400 -0.11559100 0.03589000 -0.00660400 -0.11559100 -Al 3.70856714 5.95149483 15.08728180 T 1 0.00515200 -0.04416800 0.08037500 0.00515200 -0.04416800 0.08037500 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.54514806 0.00360686 15.92904002 T 1 -0.01084400 0.00271800 0.00394100 -0.01084400 0.00271800 0.00394100 -Al 5.03131001 -0.06957596 15.77456974 T 1 -0.04619000 0.02543900 0.07237200 -0.04619000 0.02543900 0.07237200 -Co 3.71837947 -0.02421071 13.60451262 T 1 0.01727400 -0.03253200 -0.02116200 0.01727400 -0.03253200 -0.02116200 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.79397551 3.94235893 16.61307759 T 1 -0.06168200 -0.25883600 0.11451200 -0.06168200 -0.25883600 0.11451200 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.44339963 2.51079765 16.78188214 T 1 0.27992300 0.02931700 0.09937800 0.27992300 0.02931700 0.09937800 -Hf 0.96069790 5.44362142 16.58000606 T 1 -0.14569800 0.08692900 0.01305100 -0.14569800 0.08692900 0.01305100 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.87892267 2.17071142 15.13491848 T 1 0.01486900 0.00234300 0.00784700 0.01486900 0.00234300 0.00784700 -Al 8.90004756 6.02363915 15.04125373 T 1 0.00674100 0.02799700 -0.04175700 0.00674100 0.02799700 -0.04175700 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.42325925 0.00448459 15.84604086 T 1 0.01567400 0.01296000 -0.02184300 0.01567400 0.01296000 -0.02184300 -Al 10.24927948 0.03396345 15.85267661 T 1 0.01358900 0.05789300 0.00886600 0.01358900 0.05789300 0.00886600 -Co 8.90749723 0.03342489 13.65457113 T 1 -0.01494800 0.00972900 0.01512200 -0.01494800 0.00972900 0.01512200 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 9.02325246 4.12320033 16.52679751 T 1 -0.15248000 0.03405300 -0.01638500 -0.15248000 0.03405300 -0.01638500 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.12261915 3.96095459 17.70684148 T 2 -0.06372800 0.00829100 -0.07106200 -0.06372800 0.00829100 -0.07106200 -C 2.37314512 4.27702379 17.58881722 T 2 -0.10466100 0.29012800 -0.02911700 -0.10466100 0.29012800 -0.02911700 -C 3.67619528 1.80716617 16.93392058 T 2 0.18982100 -0.32992900 -0.25577200 0.18982100 -0.32992900 -0.25577200 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-332.95855381 energy=-332.95855381 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 5.95583013 2.42806675 16.68240608 T 1 0.15828100 0.03004600 -0.09370300 0.15828100 0.03004600 -0.09370300 -Hf 6.49803497 5.29224478 16.37800603 T 1 0.04925400 0.03185200 0.03987800 0.04925400 0.03185200 0.03987800 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.72539249 2.12127176 14.86523171 T 1 0.01819500 -0.01376100 -0.03491000 0.01819500 -0.01376100 -0.03491000 -Al 3.72253767 5.93715466 15.12471064 T 1 0.01390300 -0.01652100 0.04138300 0.01390300 -0.01652100 0.04138300 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.54776511 8.13592985 15.91534492 T 1 0.00580400 0.00550600 -0.01236800 0.00580400 0.00550600 -0.01236800 -Al 5.00851379 -0.03648559 15.84341057 T 1 -0.02083000 0.03501100 0.07155200 -0.02083000 0.03501100 0.07155200 -Co 3.73646644 -0.04298825 13.60182251 T 1 0.02009400 -0.01929200 -0.00591800 0.02009400 -0.01929200 -0.00591800 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 3.86418456 3.87037012 16.62412222 T 1 0.05704500 -0.07488300 0.01436500 0.05704500 -0.07488300 0.01436500 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.58366699 2.48554495 16.82621533 T 1 0.13801200 -0.03725100 0.04180400 0.13801200 -0.03725100 0.04180400 -Hf 0.88457932 5.42248637 16.58382447 T 1 -0.06977100 -0.03408400 0.00061600 -0.06977100 -0.03408400 0.00061600 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.89161822 2.17596541 15.13207410 T 1 0.01786800 0.00018000 -0.00632000 0.01786800 0.00018000 -0.00632000 -Al 8.89997094 6.03624812 15.01516113 T 1 0.00325700 0.01474000 -0.02846500 0.00325700 0.01474000 -0.02846500 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.41897145 -0.01496089 15.81139423 T 1 -0.00164300 -0.03019000 -0.03686000 -0.00164300 -0.03019000 -0.03686000 -Al 10.25373457 0.04823462 15.85998740 T 1 0.00725700 0.00859900 0.00608000 0.00725700 0.00859900 0.00608000 -Co 8.89900187 8.16882455 13.65394190 T 1 -0.00566100 0.01096800 -0.00160600 -0.00566100 0.01096800 -0.00160600 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 8.89970376 4.14129619 16.51761797 T 1 -0.11404000 0.01584400 -0.00696200 -0.11404000 0.01584400 -0.00696200 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 10.05402699 4.00301058 17.67549428 T 2 -0.06662300 0.04463800 -0.02111100 -0.06662300 0.04463800 -0.02111100 -C 2.39907732 4.34328068 17.51273983 T 2 0.01974800 0.04566700 -0.07808200 0.01974800 0.04566700 -0.07808200 -C 3.77593673 1.73841213 16.86363265 T 2 0.10738700 -0.08453400 -0.08234500 0.10738700 -0.08453400 -0.08234500 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-333.1078339 energy=-333.1078339 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.11982510 2.42502966 16.65163349 T 1 0.14686700 0.01822500 -0.02016800 0.14686700 0.01822500 -0.02016800 -Hf 6.49356353 5.31821765 16.42176947 T 1 0.00516400 0.03058200 0.04348600 0.00516400 0.03058200 0.04348600 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 3.74572791 2.09830067 14.85350129 T 1 0.03110100 -0.01550500 -0.01705200 0.03110100 -0.01550500 -0.01705200 -Al 3.71169259 5.91768157 15.19149965 T 1 -0.00712800 -0.01482300 0.07082100 -0.00712800 -0.01482300 0.07082100 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 7.56197697 8.13203608 15.89320440 T 1 0.01295200 -0.00055600 -0.01224700 0.01295200 -0.00055600 -0.01224700 -Al 5.00524590 -0.02073371 15.90972646 T 1 0.00181500 0.03740800 0.04102100 0.00181500 0.03740800 0.04102100 -Co 3.76112636 -0.06888153 13.61127714 T 1 0.01054700 -0.03224500 0.02015600 0.01054700 -0.03224500 0.02015600 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 4.03644996 3.81481109 16.57546557 T 1 0.10483200 -0.04132400 -0.01438300 0.10483200 -0.04132400 -0.01438300 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 1.70324063 2.50869383 16.81440694 T 1 0.09628000 -0.01185200 -0.00690700 0.09628000 -0.01185200 -0.00690700 -Hf 0.76589439 5.41702477 16.59005566 T 1 -0.05876600 -0.02324300 -0.00652100 -0.05876600 -0.02324300 -0.00652100 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 8.90962460 2.17859512 15.11722352 T 1 0.01529600 -0.00270800 -0.01843500 0.01529600 -0.00270800 -0.01843500 -Al 8.87824961 6.03960734 14.98384800 T 1 0.00166400 -0.00563400 0.00371500 0.00166400 -0.00563400 0.00371500 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Al 2.40458581 -0.03274393 15.79626569 T 1 -0.00260000 -0.00869300 -0.00303200 -0.00260000 -0.00869300 -0.00303200 -Al 10.25258754 8.17792401 15.85347015 T 1 -0.00146500 0.00120000 0.00737200 -0.00146500 0.00120000 0.00737200 -Co 8.89340486 8.17857242 13.64363792 T 1 0.00142500 0.00420500 -0.00295000 0.00142500 0.00420500 -0.00295000 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 8.78979945 4.13542743 16.52455185 T 1 -0.11639700 -0.02759700 0.01430300 -0.11639700 -0.02759700 0.01430300 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 9.99213574 4.04125398 17.68679026 T 2 -0.07186000 0.02952600 0.01040500 -0.07186000 0.02952600 0.01040500 -C 2.50673196 4.47360458 17.22492517 T 2 0.07837500 0.08225200 -0.21945000 0.07837500 0.08225200 -0.21945000 -C 3.86867575 1.75175361 16.86381519 T 2 0.08630000 0.04325000 -0.02414600 0.08630000 0.04325000 -0.02414600 -51 -Lattice="10.35302448272705 0.0 -1.6648933386513337e-15 1.3068651114620314e-15 8.1266508102417 -1.3068651114620314e-15 0.0 0.0 35.25967788696289" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-334.12333574 energy=-334.12333574 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-334.11041747 pbc="T T T" -Hf 3.74329027 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.01252900 -0.04553800 0.27472300 0.00000000 -Hf 3.74329027 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.00947700 -0.41736700 -0.54007800 0.00000000 -Hf 3.74329027 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.02121100 0.39277500 -0.60930000 0.00000000 -Hf 3.74329027 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00415700 0.05601300 0.29033000 0.00000000 -Hf 6.33154639 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.06875100 0.30193800 0.06569500 0.00000000 -Hf 6.34309614 2.62385772 16.58795400 T 1 -0.01421500 0.01949900 -0.02264800 -0.01421500 0.01949900 -0.02264800 0.00000000 -Hf 6.21889268 5.47362492 16.53854633 T 1 -0.00685300 0.01860900 -0.00358900 -0.00685300 0.01860900 -0.00358900 0.00000000 -Hf 6.33154639 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.02319500 -0.23708400 -0.00003800 0.00000000 -Al 3.72162534 2.16255251 15.08799480 T 1 0.00132000 0.00620100 -0.00197100 0.00132000 0.00620100 -0.00197100 0.00000000 -Al 3.70342184 5.98822321 15.07182473 T 1 0.00245700 -0.00152900 -0.00045200 0.00245700 -0.00152900 -0.00045200 0.00000000 -Al 5.00653383 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.02741700 -0.00083900 -0.15628500 0.00000000 -Al 7.65655907 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.00265600 0.00886700 -0.16101100 0.00000000 -Al 6.33154639 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00479100 -0.00044100 -0.50942200 0.00000000 -Al 6.33154639 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.01047000 -0.00276400 -0.51909200 0.00000000 -Al 7.55353952 8.12466489 15.79458834 T 1 -0.02183900 0.00890400 -0.02328600 -0.02183900 0.00890400 -0.02328600 0.00000000 -Al 5.04322451 0.00731968 15.86207439 T 1 0.00707400 0.00910700 -0.00445900 0.00707400 0.00910700 -0.00445900 0.00000000 -Co 3.74198974 0.00800813 13.62240529 T 1 -0.00605400 -0.00331500 -0.01325800 -0.00605400 -0.00331500 -0.01325800 0.00000000 -Co 7.67894634 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.83733100 -0.00376300 0.62764400 0.00000000 -Co 4.98414668 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.83327800 -0.00553900 0.68271800 0.00000000 -Co 3.83940722 4.07856077 16.56639414 T 1 -0.03864500 0.00535200 0.00623800 -0.03864500 0.00535200 0.00623800 0.00000000 -Co 6.33154639 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.01208200 -0.00335200 0.82004300 0.00000000 -Co 5.09069010 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.15724800 0.05571400 -0.05031100 0.00000000 -Co 7.57240280 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 -0.11255300 -0.12753800 -0.04018100 0.00000000 -Co 6.33154639 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.02614700 -0.01261000 -0.09466500 0.00000000 -Hf 8.91980251 1.69042851 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00246200 -0.03501800 0.28606200 0.00000000 -Hf 8.91980251 2.65781571 12.20557946 F 0 0.00000000 0.00000000 0.00000000 0.00608500 -0.43757800 -0.63407800 0.00000000 -Hf 8.91980251 5.49304487 12.20557946 F 0 0.00000000 0.00000000 0.00000000 -0.01142600 0.45106000 -0.58690000 0.00000000 -Hf 8.91980251 6.46043207 9.24258870 F 0 0.00000000 0.00000000 0.00000000 0.00788100 0.02982700 0.27485900 0.00000000 -Hf 1.15503439 1.69042851 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.00086100 0.33179700 0.09924600 0.00000000 -Hf 1.03403638 2.60410361 16.59762381 T 1 0.02709800 0.00182000 -0.01349500 0.02709800 0.00182000 -0.01349500 0.00000000 -Hf 1.04439155 5.48899154 16.54444660 T 1 -0.00405500 0.01011800 -0.00466900 -0.00405500 0.01011800 -0.00466900 0.00000000 -Hf 1.15503439 6.46043207 13.65004701 F 0 0.00000000 0.00000000 0.00000000 -0.00702400 -0.32230700 -0.01910000 0.00000000 -Al 8.89157439 2.16502420 15.06214045 T 1 -0.00339500 -0.00336000 0.00263500 -0.00339500 -0.00336000 0.00263500 0.00000000 -Al 8.87602681 5.96662645 15.08012069 T 1 -0.00507000 0.01065500 -0.00201900 -0.00507000 0.01065500 -0.00201900 0.00000000 -Al 10.18304619 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 -0.00459900 0.00138300 -0.17537600 0.00000000 -Al 2.48004659 0.01210500 11.47907609 F 0 0.00000000 0.00000000 0.00000000 0.01873700 0.00128700 -0.10426900 0.00000000 -Al 1.15503439 2.16838981 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.00846300 0.00753600 -0.52338600 0.00000000 -Al 1.15503439 5.98247101 10.65457315 F 0 0.00000000 0.00000000 0.00000000 -0.01251100 -0.00367600 -0.52136100 0.00000000 -Al 2.36659459 0.01093388 15.81023692 T 1 -0.01133800 -0.00478300 -0.02313900 -0.01133800 -0.00478300 -0.02313900 0.00000000 -Al 10.20658130 8.12436204 15.80741710 T 1 0.00750000 0.00128700 -0.01139300 0.00750000 0.00128700 -0.01139300 0.00000000 -Co 8.91352448 8.12253796 13.60335015 T 1 0.00046200 0.00355600 -0.00563200 0.00046200 0.00355600 -0.00563200 0.00000000 -Co 2.50243410 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 0.81430000 0.00053300 0.64226900 0.00000000 -Co 10.16065916 4.07543041 9.93986863 F 0 0.00000000 0.00000000 0.00000000 -0.84264800 -0.00129700 0.66342700 0.00000000 -Co 8.98277919 4.05242870 16.61713382 T 1 -0.01961300 0.00157700 0.00375300 -0.01961300 0.00157700 0.00375300 0.00000000 -Co 1.15503439 0.01210500 9.22163934 F 0 0.00000000 0.00000000 0.00000000 0.01423300 0.00001800 0.82110200 0.00000000 -Co 10.26720270 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.06008200 -0.01007700 0.05563900 0.00000000 -Co 2.39589056 4.07543041 14.34732789 F 0 0.00000000 0.00000000 0.00000000 0.00473600 -0.04843400 -0.13492700 0.00000000 -Co 1.15503439 4.07543041 12.20927781 F 0 0.00000000 0.00000000 0.00000000 0.05701900 -0.01858900 -0.08732400 0.00000000 -H 7.61995585 4.45067785 18.78278782 T 2 0.02215000 -0.01296300 -0.00383900 0.02215000 -0.01296300 -0.00383900 0.00000000 -C 2.35178632 4.05010394 17.47898408 T 2 0.00527800 0.00834500 -0.02027600 0.00527800 0.00834500 -0.02027600 0.00000000 -C 7.48738852 4.05060553 17.74925840 T 2 0.01872800 0.01598300 0.00484400 0.01872800 0.01598300 0.00484400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz deleted file mode 100644 index 927f052ca..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_id_650_8716_23_111-0_neb1.0.xyz +++ /dev/null @@ -1,720 +0,0 @@ -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 -Mn 3.71284268 9.28710717 14.10050659 F 0 -Mn 1.51081583 12.40124339 11.89848022 F 0 -Mn 5.94052902 0.71431522 16.00132673 T 1 -Sb 1.51081583 9.28710717 11.89848022 F 0 -Sb 5.93125183 9.24982210 16.46215217 T 1 -Sb 3.71284268 12.40124339 9.69645290 F 0 -Sb 3.71284268 12.40124339 14.10050659 F 0 -Tc 5.91486952 1.50176638 14.10050659 F 0 -Tc 1.51081583 1.50176638 9.69645290 F 0 -Tc 3.75792388 2.10466493 15.99060204 T 1 -Tc 3.71284268 1.50176638 11.89848022 F 0 -Tc 3.38484100 10.23859259 15.82892155 T 1 -Tc 3.71284268 10.84417528 11.89848022 F 0 -Tc 1.51081583 10.84417528 9.69645290 F 0 -Tc 5.91486952 10.84417528 14.10050659 F 0 -Mn 3.71284268 3.05883473 9.69645290 F 0 -Mn 3.71284268 3.05883473 14.10050659 F 0 -Mn 1.51081583 6.17297047 11.89848022 F 0 -Mn 5.89013594 6.37155191 16.30374526 T 1 -Sb 1.51081583 3.05883473 11.89848022 F 0 -Sb 5.94282952 3.02399036 17.53768304 T 1 -Sb 3.71284268 6.17297047 9.69645290 F 0 -Sb 3.71284268 6.17297047 14.10050659 F 0 -Tc 5.91486952 7.73003834 14.10050659 F 0 -Tc 1.51081583 7.73003834 9.69645290 F 0 -Tc 3.56772749 7.61854084 16.32781628 T 1 -Tc 3.71284268 7.73003834 11.89848022 F 0 -Tc 3.99188425 4.72346176 16.31600423 T 1 -Tc 3.71284268 4.61590260 11.89848022 F 0 -Tc 1.51081583 4.61590260 9.69645290 F 0 -Tc 5.91486952 4.61590260 14.10050659 F 0 -Mn 8.11689636 9.28710717 9.69645290 F 0 -Mn 8.11689636 9.28710717 14.10050659 F 0 -Mn 5.91486952 12.40124339 11.89848022 F 0 -Mn 1.52172840 0.75453215 16.00654977 T 1 -Sb 5.91486952 9.28710717 11.89848022 F 0 -Sb 1.55180270 8.97222132 17.67986932 T 1 -Sb 8.11689636 12.40124339 9.69645290 F 0 -Sb 8.11689636 12.40124339 14.10050659 F 0 -Tc 1.51081583 1.50176638 14.10050659 F 0 -Tc 5.91486952 1.50176638 9.69645290 F 0 -Tc 8.10947046 2.08761324 15.98929954 T 1 -Tc 8.11689636 1.50176638 11.89848022 F 0 -Tc 8.46268951 10.26978163 15.81910234 T 1 -Tc 8.11689636 10.84417528 11.89848022 F 0 -Tc 5.91486952 10.84417528 9.69645290 F 0 -Tc 1.51081583 10.84417528 14.10050659 F 0 -Mn 8.11689636 3.05883473 9.69645290 F 0 -Mn 8.11689636 3.05883473 14.10050659 F 0 -Mn 5.91486952 6.17297047 11.89848022 F 0 -Mn 1.54323114 6.48797686 16.05912699 T 1 -Sb 5.91486952 3.05883473 11.89848022 F 0 -Sb 1.54175983 3.62568727 16.82652144 T 1 -Sb 8.11689636 6.17297047 9.69645290 F 0 -Sb 8.11689636 6.17297047 14.10050659 F 0 -Tc 1.51081583 7.73003834 14.10050659 F 0 -Tc 5.91486952 7.73003834 9.69645290 F 0 -Tc 8.34685494 7.64457924 16.35388079 T 1 -Tc 8.11689636 7.73003834 11.89848022 F 0 -Tc 7.91006592 4.71012654 16.29956043 T 1 -Tc 8.11689636 4.61590260 11.89848022 F 0 -Tc 5.91486952 4.61590260 9.69645290 F 0 -Tc 1.51081583 4.61590260 14.10050659 F 0 -C 4.42586488 6.24513982 17.61403241 T 2 -C 4.46947578 6.26842102 19.12317463 T 2 -H 3.44811772 6.15309523 19.53201262 T 2 -H 4.88669532 7.21707896 19.50992351 T 2 -H 5.08892980 5.44166108 19.52210982 T 2 -C 7.37358066 6.29108963 17.37295183 T 2 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.55886305 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.95241365 0.72181791 16.00722666 T 1 0.00238100 -0.00293600 -0.00533600 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.96525405 9.26996154 16.45464840 T 1 -0.00273200 -0.00797000 -0.00217500 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.77925792 2.12062732 15.99177833 T 1 0.00506900 -0.00184500 -0.00363100 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.38502159 10.22847092 15.83484153 T 1 0.00080300 0.00902500 0.00563500 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.96651881 6.36266936 16.22560934 T 1 0.00598900 0.00734900 0.02290700 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.97055377 3.01627008 17.55054623 T 1 -0.00128800 -0.00250200 0.00117900 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.62761824 7.59713348 16.35889520 T 1 0.00654600 0.00197000 -0.00126400 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.05310665 4.74384818 16.34013929 T 1 -0.00092900 -0.00223800 -0.00364300 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.54479666 0.75974756 16.00798533 T 1 -0.00000700 -0.00279500 -0.00284400 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.61060144 8.95123525 17.71811938 T 1 -0.00260500 0.01353800 -0.00344500 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.12990748 2.07732669 15.99127713 T 1 0.00108400 -0.01024100 0.01802300 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.51587892 10.25914600 15.83152171 T 1 -0.00094500 0.00741100 0.00262000 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.60771237 6.48460678 16.06560104 T 1 0.00272300 -0.00452700 0.00364300 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.58794925 3.62358682 16.84398298 T 1 -0.00343800 -0.00270000 -0.00512500 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.42479507 7.65222057 16.34259682 T 1 -0.00268200 -0.00597700 0.00266300 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.96902294 4.68073503 16.27591128 T 1 -0.00015200 0.00963800 0.00553900 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.60457587 6.27831408 17.61763177 T 2 -0.01780500 0.00552800 -0.00035600 -C 4.94147693 6.34736441 19.09609328 T 2 -0.07999700 -0.00944400 0.01863300 -H 4.75782217 7.35623215 19.50745958 T 2 -0.07052300 -0.00877700 0.00289400 -H 6.01671380 6.13249639 19.23746512 T 2 -0.10183000 -0.04920500 0.08522700 -H 4.36982615 5.61752933 19.69510843 T 2 -0.14679000 0.02132800 -0.00756400 -C 7.44972770 6.27797139 17.30966602 T 2 -0.00247600 0.00661700 0.00241800 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.35699902 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.93963983 0.72505478 16.00937470 T 1 0.00371500 -0.01519100 -0.00108800 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.95055670 9.28118096 16.45234317 T 1 0.02700400 -0.00462700 -0.00091800 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.77141255 2.12742893 15.99448078 T 1 0.00143500 -0.00929900 -0.00434500 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.36544728 10.22255374 15.83704373 T 1 0.03522000 -0.00367300 0.00109200 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.95873647 6.35803712 16.16984446 T 1 0.03283900 -0.00083200 0.04754600 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.95987367 3.00565384 17.56480339 T 1 0.01531400 0.01168300 -0.03470800 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.61406322 7.59647608 16.37079658 T 1 0.03071300 -0.00213800 0.00627900 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.04699429 4.74472435 16.34000720 T 1 -0.00196800 0.00398500 0.00761000 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.53655526 0.77119121 16.01199171 T 1 0.00767200 -0.03182600 -0.00723100 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.59490902 8.95227965 17.72585920 T 1 0.02326000 0.01550200 0.00391100 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.11940253 2.07925444 15.99282768 T 1 0.01561600 -0.01109300 -0.00257800 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.50571158 10.26201357 15.82987577 T 1 0.01899100 0.01224900 0.00350300 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.59945979 6.48841405 16.07388918 T 1 0.03817500 -0.00678700 -0.00980200 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.57580962 3.63448180 16.83920437 T 1 0.03470000 -0.02202100 -0.00104500 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.41857509 7.65573578 16.33698221 T 1 0.04998900 0.02633900 -0.02880600 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.94953868 4.67279592 16.26671609 T 1 0.05711400 -0.01721300 -0.02639900 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.63560259 6.28566614 17.59784039 T 2 0.02436900 0.01628200 0.01069200 -C 5.14086592 6.36857982 19.02806138 T 2 -0.11388000 -0.00134900 0.07877500 -H 4.97150375 7.36426317 19.47311853 T 2 -0.16982000 -0.00510600 0.04772200 -H 6.23804976 6.22580789 18.99391599 T 2 -0.15503900 -0.05092500 0.28534100 -H 4.72541522 5.59208716 19.69103318 T 2 -0.25113300 0.02718200 0.03689400 -C 7.44029678 6.28004815 17.27472306 T 2 0.05530200 -0.00362000 -0.04994600 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.92396405 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.94057213 0.73387231 16.01138109 T 1 -0.01369700 -0.01933800 0.00080000 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93724042 9.29048576 16.45158221 T 1 -0.00171300 -0.01066600 -0.00084900 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76252966 2.13507788 15.99617410 T 1 0.00213000 -0.00640900 0.00319100 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.34028332 10.21138696 15.84260515 T 1 0.01616600 -0.00318900 -0.00126600 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.92031938 6.35735576 16.12847292 T 1 0.09037900 -0.01007700 0.08722600 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.94073476 2.99559516 17.58774359 T 1 0.00557100 -0.00239300 -0.03696900 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.58122479 7.60215597 16.36897774 T 1 0.00818000 -0.00584500 0.05057100 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.02727523 4.74179727 16.33821849 T 1 -0.01709200 0.00718400 0.00037000 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.52989210 0.79090213 16.01673213 T 1 0.00465400 -0.03676200 -0.00836500 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.55753536 8.93212868 17.72794591 T 1 0.05321000 0.04560900 0.03101700 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.10644161 2.09886622 15.99468837 T 1 0.01365900 -0.07184600 -0.00555700 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.50882269 10.24757465 15.83383584 T 1 -0.01417500 0.05596400 -0.01637800 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.55875290 6.48908978 16.08674202 T 1 0.04535700 -0.00545300 -0.03768900 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.54668155 3.65578115 16.83873261 T 1 0.01576200 -0.04425400 -0.00880300 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.36706662 7.62948971 16.36771472 T 1 0.15147500 0.09531000 -0.07574400 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.88598961 4.69400186 16.29560059 T 1 0.09095200 -0.10678400 -0.08589100 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.60770127 6.27537621 17.58624724 T 2 0.10927000 0.09158100 -0.10694400 -C 5.25658432 6.37478805 18.94624852 T 2 0.50211200 -0.02014000 0.10569800 -H 5.16853681 7.37299548 19.40975572 T 2 -0.23049600 -0.03800300 0.08601100 -H 6.39364089 6.27595727 18.69460540 T 2 -1.06934200 -0.04036600 0.87109200 -H 4.98414027 5.57557545 19.65839320 T 2 -0.18396000 0.10036800 0.02430200 -C 7.37721750 6.27704442 17.33703561 T 2 0.34459300 0.03374800 -0.63086700 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.39462202 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.94266515 0.73665151 16.01086822 T 1 0.00187200 -0.00320600 0.00633800 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93685484 9.29075077 16.45307959 T 1 0.00500800 -0.00145800 0.00572600 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76420108 2.13441234 15.99610252 T 1 -0.00700000 -0.00096200 -0.00062400 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.33730424 10.21204839 15.84291296 T 1 0.00658000 -0.00336800 0.00641000 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.90408554 6.36119208 16.11418614 T 1 -0.00339500 0.00205600 0.01681300 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93907850 2.99595551 17.59530976 T 1 -0.00567200 0.00339300 -0.00753300 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.57799147 7.60511847 16.35853160 T 1 -0.00175100 0.01288300 -0.00505300 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.02871034 4.74086105 16.33569646 T 1 -0.00291500 -0.00153300 -0.00081200 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.52952198 0.79721935 16.01755783 T 1 0.00400300 -0.00647800 -0.00060100 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.54823419 8.92471868 17.72074483 T 1 -0.00269400 -0.00257900 -0.00132500 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.10398054 2.11378401 15.99530594 T 1 0.00506500 -0.00566400 0.01763500 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.50995349 10.23802456 15.83556137 T 1 0.00219100 0.01104300 0.00785700 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.54952607 6.49070386 16.09233213 T 1 -0.00023800 0.00035800 -0.00386300 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.54084549 3.66310734 16.84198192 T 1 -0.00459000 -0.00997400 0.00827000 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.34194342 7.61127694 16.38475634 T 1 -0.00038200 0.00750500 0.01275400 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.86794003 4.71189514 16.31124945 T 1 0.01291800 -0.00575000 0.01272800 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.58846575 6.25685059 17.60889385 T 2 0.00214200 0.00528700 0.02455200 -C 5.15439257 6.38085856 18.93011235 T 2 0.01032000 0.00819200 0.01726400 -H 5.20986623 7.38051378 19.39105944 T 2 -0.00059500 -0.02302600 -0.02272000 -H 6.59619874 6.28554890 18.52781724 T 2 -0.00263800 0.00846600 0.02200400 -H 5.01482259 5.56146421 19.65493784 T 2 -0.00941400 0.03268500 -0.00910900 -C 7.30920266 6.27117425 17.45739996 T 2 0.01287100 -0.01031400 0.00326800 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.73466687 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.94357344 13.19686032 16.01160530 T 1 0.00651900 0.01482600 0.00550400 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93808852 9.28574082 16.45855757 T 1 0.00883100 -0.02917000 0.02729400 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76621867 2.13647955 15.99557527 T 1 0.01215600 0.01058100 -0.00052900 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.34427332 10.21912896 15.83812964 T 1 0.03010200 0.01899000 -0.01825300 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.89889353 6.39463072 16.13399460 T 1 -0.01112000 0.14594300 0.10821400 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93945794 2.99850309 17.59547228 T 1 -0.00688300 0.00881200 0.01365300 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.58162181 7.60684712 16.33826290 T 1 0.00622700 0.00369700 -0.08099400 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.02758074 4.73507035 16.33419936 T 1 -0.01593600 -0.01292200 0.00591400 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.53191400 0.79887109 16.01643537 T 1 0.01951300 0.00398500 -0.00367300 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.54497649 8.91933642 17.71252292 T 1 -0.01577300 -0.02851800 -0.04801800 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.10040665 2.12218145 15.99839227 T 1 -0.01355300 0.03739300 0.01315600 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.51096374 10.22868305 15.83989674 T 1 0.00038300 -0.03136900 0.01187600 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.55594698 6.49022316 16.08886472 T 1 0.01893600 -0.00745900 -0.01522800 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.53968241 3.66738528 16.84582788 T 1 -0.01196500 0.02395000 0.01679200 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.33874250 7.61468521 16.36452841 T 1 -0.02223800 0.00552900 -0.06865000 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.86484278 4.70750438 16.30151623 T 1 -0.01430400 -0.00832300 -0.03183400 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.53511092 6.23896825 17.65267119 T 2 -0.21530400 -0.09962300 0.18777700 -C 4.98142552 6.39182515 18.95170409 T 2 -0.72648000 0.03933800 0.06640500 -H 5.21182602 7.37881805 19.37866080 T 2 0.00696300 0.00246000 -0.05857500 -H 6.82926566 6.28549218 18.49832316 T 2 0.98406600 0.00381200 -0.11801000 -H 5.00285548 5.55167474 19.66164917 T 2 -0.05345000 -0.01706800 0.01816200 -C 7.31992070 6.26275603 17.48447128 T 2 0.02296100 -0.04291100 0.13670300 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.02825561 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.93789441 13.19933768 16.01122960 T 1 0.00006500 0.00251800 0.00086000 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93187688 9.27441193 16.47033679 T 1 0.00816400 -0.03191300 0.02336300 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76567561 2.14059388 15.99756413 T 1 0.00626200 0.00298800 0.00408800 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.35485452 10.22641780 15.83336270 T 1 0.03387000 0.00382200 0.00103500 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.89621993 6.43622432 16.20587874 T 1 -0.00520200 0.08672200 0.17039900 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93606663 2.99239696 17.60053662 T 1 -0.01108900 0.01137800 0.00175400 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.57593218 7.60760229 16.32634689 T 1 -0.01929200 0.01342800 -0.03226900 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.02303162 4.72612622 16.33226297 T 1 -0.02555100 -0.01932200 -0.01126200 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.53038374 0.80475170 16.01727167 T 1 0.01793400 -0.00880900 -0.00635600 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.53760436 8.91472058 17.69600443 T 1 -0.01839600 -0.01562900 -0.03262400 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.09469260 2.12378765 16.00125381 T 1 0.00716600 0.02746200 -0.00626700 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.49725694 10.22495963 15.84177093 T 1 -0.01073900 0.00608700 0.00045500 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.55402746 6.48470788 16.07342114 T 1 0.01033600 -0.01147600 -0.02570600 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.52994438 3.67249337 16.84462767 T 1 -0.01198500 0.00469900 -0.00939700 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.32437690 7.62007691 16.33398559 T 1 -0.03000200 0.00804400 -0.06810700 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.84225639 4.70218277 16.29485532 T 1 -0.05021400 -0.01242300 -0.01430800 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.44841075 6.22783854 17.67693541 T 2 -0.19626900 -0.01937800 0.07944900 -C 4.89042058 6.39033355 18.96387144 T 2 -0.24442300 -0.00406700 0.02629700 -H 5.17913647 7.37189575 19.36694539 T 2 -0.08612300 0.00706200 -0.03013100 -H 7.07865217 6.29140092 18.55628832 T 2 0.55892100 -0.00267800 0.13838000 -H 4.98953012 5.54306549 19.65953062 T 2 -0.07389900 -0.01195800 0.01341000 -C 7.36038172 6.25348336 17.49559605 T 2 0.09877800 -0.01661700 0.05369600 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-507.20925776 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.93941190 13.19904713 16.01074468 T 1 -0.01400500 0.00499000 -0.00442000 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.92622925 9.25520421 16.47861098 T 1 -0.01181500 -0.04119400 0.02193800 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76871187 2.14203693 15.99816285 T 1 -0.02006500 -0.00021600 -0.00249500 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.36542962 10.22993837 15.83188737 T 1 0.03335800 0.00241500 -0.00023800 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.90118632 6.45749521 16.32679802 T 1 0.01449300 0.02429200 0.15660100 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.93285773 2.99715519 17.59453957 T 1 -0.00301000 -0.00243200 0.00340600 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.56130243 7.61157020 16.31423212 T 1 -0.02576500 0.01372200 -0.00496700 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.00611225 4.72328203 16.32633516 T 1 -0.02585800 -0.00767000 0.00055200 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.53800981 0.80400430 16.01510425 T 1 -0.00764600 -0.00354400 -0.00554600 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.52400916 8.90781825 17.67891381 T 1 -0.03618000 0.01141100 -0.03095200 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.09165858 2.12931793 15.99956175 T 1 -0.00705700 -0.00666400 -0.00219500 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.47978077 10.22535210 15.83865714 T 1 -0.04232700 0.01754700 -0.02720200 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.54296024 6.47528853 16.05272615 T 1 -0.02194900 -0.01072600 -0.01379600 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.52228682 3.66911110 16.83950630 T 1 -0.02537600 0.00086300 -0.00715200 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.30178385 7.61845421 16.31933651 T 1 -0.04971900 0.00880600 -0.02961900 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.83046256 4.71094816 16.30680969 T 1 -0.03529000 0.01222800 -0.00385000 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 4.34156282 6.23687916 17.68231685 T 2 -0.16107000 0.02510900 0.01245600 -C 4.87352707 6.39179445 18.93654317 T 2 -0.02818500 -0.01904800 -0.03462400 -H 5.13038530 7.37741031 19.34851807 T 2 -0.09219100 0.01774100 -0.01005500 -H 7.31005289 6.28656038 18.63958935 T 2 0.34765900 -0.00921400 0.11552900 -H 5.04211422 5.53476099 19.60873948 T 2 0.04214000 0.00039000 -0.06651000 -C 7.42456010 6.24459779 17.55085118 T 2 0.09293100 -0.02562800 0.06994900 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:forces:R:3 energy=-506.83943182 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.94515561 13.16716193 15.99669814 T 1 -0.00314900 0.00562800 -0.00998700 -Sb 1.51081583 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.94808905 9.17684266 16.49646679 T 1 0.01526100 -0.03367400 -0.00984700 -Sb 3.71284268 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.76860618 2.09765945 15.98790640 T 1 -0.00410600 -0.02735300 0.00337900 -Tc 3.71284268 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.40065154 10.23373087 15.82583033 T 1 0.01988700 0.00873600 0.00020800 -Tc 3.71284268 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 3.71284268 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.51081583 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.93014263 6.34330631 16.25840485 T 1 0.00823900 -0.04956600 -0.03611300 -Sb 1.51081583 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 5.95839071 2.95013497 17.60781363 T 1 0.01686600 -0.02688200 0.02756900 -Sb 3.71284268 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 3.71284268 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 3.58352383 7.70128622 16.21495338 T 1 0.00570900 0.05353500 -0.04681400 -Tc 3.71284268 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 4.18351720 4.83744945 16.49964959 T 1 0.09180600 0.05625600 0.08594700 -Tc 3.71284268 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 9.28710717 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 12.40124339 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.53984858 0.74596785 15.99585700 T 1 -0.00003700 -0.01847700 -0.00115300 -Sb 5.91486952 9.28710717 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.49598805 8.92969059 17.64813678 T 1 -0.01130800 0.00023500 -0.01313600 -Sb 8.11689636 12.40124339 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 12.40124339 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 1.50176638 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 1.50176638 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.10046974 2.08581439 15.99404988 T 1 0.00850700 -0.02010500 0.00094800 -Tc 8.11689636 1.50176638 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.44672454 10.21311061 15.82193552 T 1 -0.01551600 -0.01524800 -0.00679400 -Tc 8.11689636 10.84417528 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 10.84417528 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 10.84417528 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Mn 8.11689636 3.05883473 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Mn 5.91486952 6.17297047 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Mn 1.70077438 6.27540511 16.45838068 T 1 0.07270700 -0.08018400 0.19413700 -Sb 5.91486952 3.05883473 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Sb 1.56621549 3.56579319 16.80167918 T 1 0.01339200 -0.04821000 -0.00994400 -Sb 8.11689636 6.17297047 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Sb 8.11689636 6.17297047 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 7.73003834 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 7.73003834 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 8.32781728 7.60618678 16.30149299 T 1 0.01736200 -0.00152900 -0.01618000 -Tc 8.11689636 7.73003834 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 7.89781986 4.70184407 16.28768485 T 1 0.01970500 -0.00634000 -0.01523500 -Tc 8.11689636 4.61590260 11.89848022 F 0 0.00000000 0.00000000 0.00000000 -Tc 5.91486952 4.61590260 9.69645290 F 0 0.00000000 0.00000000 0.00000000 -Tc 1.51081583 4.61590260 14.10050659 F 0 0.00000000 0.00000000 0.00000000 -C 3.30188255 6.30475429 17.67108880 T 2 -0.44555700 0.03834700 0.02882200 -C 4.28156062 5.98223595 18.64405755 T 2 -0.27120900 -0.17077400 -0.12438700 -H 5.02137925 6.76581568 18.89338439 T 2 -0.05604200 -0.26467800 -0.19279500 -H 7.35050193 6.25794211 18.61030068 T 2 0.00182600 0.00485800 -0.01771100 -H 4.21087438 5.22868960 19.44066145 T 2 -0.36021400 -0.12297800 -0.07962200 -C 7.41955216 6.21337427 17.50892379 T 2 -0.01627700 -0.00848800 -0.01508800 -70 -Lattice="8.808107376098633 0.0 5.393410293841241e-16 2.00316515762064e-15 12.456544876098633 7.627433751840448e-16 0.0 0.0 35.23242950439453" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1 pbc="T T T" -Mn 3.71284268 9.28710717 9.69645290 F 0 -Mn 3.71284268 9.28710717 14.10050659 F 0 -Mn 1.51081583 12.40124339 11.89848022 F 0 -Mn 5.89003446 11.69546776 15.98567548 T 1 -Sb 1.51081583 9.28710717 11.89848022 F 0 -Sb 5.86172072 9.28463614 17.53471348 T 1 -Sb 3.71284268 12.40124339 9.69645290 F 0 -Sb 3.71284268 12.40124339 14.10050659 F 0 -Tc 5.91486952 1.50176638 14.10050659 F 0 -Tc 1.51081583 1.50176638 9.69645290 F 0 -Tc 3.74919427 1.98023452 15.85801176 T 1 -Tc 3.71284268 1.50176638 11.89848022 F 0 -Tc 3.75965572 10.29348045 15.90574194 T 1 -Tc 3.71284268 10.84417528 11.89848022 F 0 -Tc 1.51081583 10.84417528 9.69645290 F 0 -Tc 5.91486952 10.84417528 14.10050659 F 0 -Mn 3.71284268 3.05883473 9.69645290 F 0 -Mn 3.71284268 3.05883473 14.10050659 F 0 -Mn 1.51081583 6.17297047 11.89848022 F 0 -Mn 5.85499593 6.33290230 16.22933176 T 1 -Sb 1.51081583 3.05883473 11.89848022 F 0 -Sb 5.85122584 3.44043410 16.75133048 T 1 -Sb 3.71284268 6.17297047 9.69645290 F 0 -Sb 3.71284268 6.17297047 14.10050659 F 0 -Tc 5.91486952 7.73003834 14.10050659 F 0 -Tc 1.51081583 7.73003834 9.69645290 F 0 -Tc 3.88314048 7.63798626 16.33083380 T 1 -Tc 3.71284268 7.73003834 11.89848022 F 0 -Tc 3.57865994 4.77407931 16.35896122 T 1 -Tc 3.71284268 4.61590260 11.89848022 F 0 -Tc 1.51081583 4.61590260 9.69645290 F 0 -Tc 5.91486952 4.61590260 14.10050659 F 0 -Mn 8.11689636 9.28710717 9.69645290 F 0 -Mn 8.11689636 9.28710717 14.10050659 F 0 -Mn 5.91486952 12.40124339 11.89848022 F 0 -Mn 1.46125838 0.52664936 15.90244321 T 1 -Sb 5.91486952 9.28710717 11.89848022 F 0 -Sb 1.48407410 9.06748400 16.66693881 T 1 -Sb 8.11689636 12.40124339 9.69645290 F 0 -Sb 8.11689636 12.40124339 14.10050659 F 0 -Tc 1.51081583 1.50176638 14.10050659 F 0 -Tc 5.91486952 1.50176638 9.69645290 F 0 -Tc 7.97697032 2.00136661 15.85888083 T 1 -Tc 8.11689636 1.50176638 11.89848022 F 0 -Tc 8.01744928 10.27429167 15.92737955 T 1 -Tc 8.11689636 10.84417528 11.89848022 F 0 -Tc 5.91486952 10.84417528 9.69645290 F 0 -Tc 1.51081583 10.84417528 14.10050659 F 0 -Mn 8.11689636 3.05883473 9.69645290 F 0 -Mn 8.11689636 3.05883473 14.10050659 F 0 -Mn 5.91486952 6.17297047 11.89848022 F 0 -Mn 1.41570430 6.35723027 16.25356354 T 1 -Sb 5.91486952 3.05883473 11.89848022 F 0 -Sb 1.43040152 3.27788298 16.74248801 T 1 -Sb 8.11689636 6.17297047 9.69645290 F 0 -Sb 8.11689636 6.17297047 14.10050659 F 0 -Tc 1.51081583 7.73003834 14.10050659 F 0 -Tc 5.91486952 7.73003834 9.69645290 F 0 -Tc 7.90324044 7.68257582 16.29377731 T 1 -Tc 8.11689636 7.73003834 11.89848022 F 0 -Tc 8.09686019 4.82616029 16.33581980 T 1 -Tc 8.11689636 4.61590260 11.89848022 F 0 -Tc 5.91486952 4.61590260 9.69645290 F 0 -Tc 1.51081583 4.61590260 14.10050659 F 0 -C 2.84425238 6.36722746 17.53319117 T 2 -C 3.22039488 5.49617474 18.57411627 T 2 -H 4.13875995 5.68389405 19.14279047 T 2 -H 7.09013885 6.22997100 18.65462947 T 2 -H 2.46559912 4.90088946 19.10531690 T 2 -C 7.28784621 6.21141474 17.56880488 T 2 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_446_7900_3_111-3.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_446_7900_3_111-3.xyz deleted file mode 100644 index 39fccf2de..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_446_7900_3_111-3.xyz +++ /dev/null @@ -1,880 +0,0 @@ -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-410.24495788 energy=-410.24495788 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-410.24837687 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00047100 0.05299800 0.46140400 0.00000000 -K 1.58472668 11.60047654 15.28027191 T 1 -0.00593800 -0.00789500 0.01760300 -0.00593800 -0.00789500 0.01760300 0.00000000 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.00726500 -0.05856900 0.55524400 0.00000000 -K 4.18420995 3.88149898 14.88528853 T 1 -0.00671700 0.00924200 0.00135800 -0.00671700 0.00924200 0.00135800 0.00000000 -Fe 5.37442303 0.82649770 12.72889625 T 1 -0.00176600 0.00056700 0.00103400 -0.00176600 0.00056700 0.00103400 0.00000000 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.20139200 0.40935200 0.12307500 0.00000000 -Fe 2.98278749 0.83054311 12.72900178 T 1 0.00206900 0.00122400 0.00301500 0.00206900 0.00122400 0.00301500 0.00000000 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.20302800 0.40396400 0.11845100 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 -0.01400100 -0.11963200 -0.14673100 0.00000000 -Fe 0.31689419 7.92450530 15.25270670 T 1 -0.00208700 -0.00749100 -0.00210500 -0.00208700 -0.00749100 -0.00210500 0.00000000 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 -0.02325300 0.00255900 -0.12822600 0.00000000 -Fe 2.81130600 7.90076381 15.33806191 T 1 -0.00184700 -0.00875800 0.00120400 -0.00184700 -0.00875800 0.00120400 0.00000000 -Se -1.01204887 13.81728528 14.14810278 T 1 0.00329900 -0.00820900 -0.00337100 0.00329900 -0.00820900 -0.00337100 0.00000000 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 -0.01021000 1.93707600 0.22266300 0.00000000 -Se 1.57455196 1.80984420 14.29377237 T 1 -0.00330500 0.00210500 -0.00271300 -0.00330500 0.00210500 -0.00271300 0.00000000 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01511100 -0.84738500 -0.40118500 0.00000000 -Se 1.57525696 6.45400971 14.05569327 T 1 -0.00881900 -0.02049900 0.00145400 -0.00881900 -0.02049900 0.00145400 0.00000000 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.00372900 1.96181800 0.26222900 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.03800400 -2.02666100 0.17139100 0.00000000 -Se 4.16078593 9.23703043 14.05123810 T 1 0.00019000 0.01152700 0.00906100 0.00019000 0.01152700 0.00906100 0.00000000 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00233200 -0.01238200 -0.68970500 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00116400 -0.03260200 -0.22342200 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00066300 0.15063200 -0.71219000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00142500 0.10720400 -0.12108400 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.04054100 -0.17947900 -0.22477100 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 -0.57621000 -0.88508200 0.55523200 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.03751500 -0.17909800 -0.22254200 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.58207400 -0.87983900 0.55049300 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.00586900 0.02258100 -0.22528400 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.01040500 -0.00036800 -0.10676600 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00915200 0.01806600 -0.23603200 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.02733600 0.04400000 -0.11384500 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 -0.01109100 2.43318500 -0.11402000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 -0.00844800 1.66992000 0.42703200 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02295500 -2.09552700 0.05245900 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02451600 -1.82492000 -0.86268900 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.01314500 2.16530300 -0.13397100 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00712500 1.23458500 0.54620500 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02689600 -1.39110300 0.60155500 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00987400 -2.19585400 -0.12324700 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.00535800 0.02911100 0.49270400 0.00000000 -K 6.78618189 11.58843432 15.17966176 T 1 -0.00546400 -0.01043200 -0.00205500 -0.00546400 -0.01043200 -0.00205500 0.00000000 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00393200 -0.04331300 0.57464300 0.00000000 -K 9.36960378 3.92238511 14.95010490 T 1 -0.00557400 0.01433200 0.00261900 -0.00557400 0.01433200 0.00261900 0.00000000 -Fe 0.17749085 0.82372094 12.72789313 T 1 -0.00515700 0.00162600 0.00112500 -0.00515700 0.00162600 0.00112500 0.00000000 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.19650700 0.40228200 0.12374500 0.00000000 -Fe 8.17881540 0.82563407 12.72461896 T 1 -0.00168700 0.00224100 0.00799100 -0.00168700 0.00224100 0.00799100 0.00000000 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.20249300 0.40940300 0.11962700 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.01668000 0.10642900 -0.23926700 0.00000000 -Fe 5.48223622 7.89410841 15.46974133 T 1 0.00221700 -0.00769200 -0.00984700 0.00221700 -0.00769200 -0.00984700 0.00000000 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.01758500 0.01524000 0.09076200 0.00000000 -Fe 8.11577355 7.95724243 15.30679350 T 1 0.01146200 -0.00537000 0.00278200 0.01146200 -0.00537000 0.00278200 0.00000000 -Se 4.17919058 13.81379574 14.14701256 T 1 -0.00297700 -0.01080600 -0.00349700 -0.00297700 -0.01080600 -0.00349700 0.00000000 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 -0.01177400 1.93086900 0.22452900 0.00000000 -Se 6.78112595 1.81672766 14.28891692 T 1 -0.01111400 0.00089300 -0.00326500 -0.01111400 0.00089300 -0.00326500 0.00000000 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01620000 -0.84082500 -0.41583600 0.00000000 -Se 6.77378274 6.49529762 14.07671563 T 1 -0.00137300 0.01719700 0.01184700 -0.00137300 0.01719700 0.01184700 0.00000000 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.02695100 2.00532300 0.22090900 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.04258000 -1.95872600 0.30425400 0.00000000 -Se -0.97762906 9.32835203 14.01273675 T 1 0.03067000 0.01455000 -0.00597000 0.03067000 0.01455000 -0.00597000 0.00000000 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00194300 -0.01317700 -0.68747100 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00223000 -0.03452900 -0.22364000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00315900 0.14948900 -0.71233900 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00256700 0.10412500 -0.11985400 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.03933600 -0.18030000 -0.22037200 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 -0.58394800 -0.88315900 0.55381600 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.03982600 -0.18091100 -0.22236600 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.58213600 -0.88662900 0.55624400 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.00837100 0.02163100 -0.22726000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.00747600 -0.02204500 -0.12269400 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.01604300 0.02265700 -0.23176700 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.01030500 -0.05590500 -0.13408600 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 -0.01022100 2.43994300 -0.11751500 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 -0.01283000 1.66899500 0.42348200 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02357100 -2.09599400 0.05199600 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02159400 -1.82082700 -0.86176700 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.01119100 2.16886600 -0.12576800 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.01389900 1.23688300 0.53974200 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.01955800 -1.37674200 0.59666200 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02847000 -2.17639100 -0.12184300 0.00000000 -C 3.88541347 7.23001412 16.87393832 T 2 -0.03261400 0.00363600 -0.01071600 -0.03261400 0.00363600 -0.01071600 0.00000000 -H 5.05436526 7.24115904 17.02893125 T 2 -0.00345900 0.00018300 -0.00145200 -0.00345900 0.00018300 -0.00145200 0.00000000 -H 3.65465231 6.16579518 17.08405100 T 2 -0.02224400 -0.00332200 0.00306400 -0.02224400 -0.00332200 0.00306400 0.00000000 -H 3.56265372 7.82141715 17.75547321 T 2 -0.01787300 -0.00771600 0.01715300 -0.01787300 -0.00771600 0.01715300 0.00000000 -C 6.85493107 8.71173755 16.33781306 T 2 -0.00506400 0.00422700 -0.00336900 -0.00506400 0.00422700 -0.00336900 0.00000000 -H 6.87164843 9.37020810 17.23772990 T 2 -0.02267000 -0.01187900 0.01605300 -0.02267000 -0.01187900 0.01605300 0.00000000 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.32453089 energy=-410.32453089 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58293512 11.58115991 15.32461165 T 1 -0.00825700 0.00922800 -0.01180500 -0.00825700 0.00922800 -0.01180500 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.21757186 3.83593152 14.94903514 T 1 -0.01055900 -0.01379900 -0.02144800 -0.01055900 -0.01379900 -0.02144800 -Fe 5.37197829 0.81903808 12.72539344 T 1 -0.00203200 0.00172300 0.00218900 -0.00203200 0.00172300 0.00218900 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.97906638 0.83419092 12.72907061 T 1 0.00244300 -0.00153700 -0.00217900 0.00244300 -0.00153700 -0.00217900 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.37073743 7.89992806 15.23807820 T 1 -0.03779600 -0.01953300 0.02163100 -0.03779600 -0.01953300 0.02163100 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.77505476 7.92705642 15.31645740 T 1 -0.00776400 0.01001800 -0.03242400 -0.00776400 0.01001800 -0.03242400 -Se -1.01047083 13.81622775 14.14947351 T 1 0.00034200 -0.00255100 -0.00526800 0.00034200 -0.00255100 -0.00526800 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.56671615 1.83521937 14.27631923 T 1 -0.00059200 -0.00022400 0.00198100 -0.00059200 -0.00022400 0.00198100 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58385989 6.42610577 14.03184349 T 1 0.01087800 0.01511400 0.01906200 0.01087800 0.01511400 0.01906200 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.16202435 9.25336358 14.04981705 T 1 0.00971300 0.01987400 -0.02874100 0.00971300 0.01987400 -0.02874100 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79559279 11.55569852 15.09626003 T 1 -0.00211600 0.00012100 0.00544100 -0.00211600 0.00012100 0.00544100 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35281559 3.97372873 14.95812689 T 1 -0.00086100 0.00026900 -0.00108200 -0.00086100 0.00026900 -0.00108200 -Fe 0.17473973 0.82150981 12.72659777 T 1 -0.00426500 -0.00206700 -0.00089900 -0.00426500 -0.00206700 -0.00089900 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.18121817 0.81705334 12.72068707 T 1 -0.00019500 0.00113700 0.00109300 -0.00019500 0.00113700 0.00109300 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.38766591 7.84416820 15.45611194 T 1 -0.01707800 -0.00299200 -0.02501700 -0.01707800 -0.00299200 -0.02501700 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.95958014 8.04085569 15.31124940 T 1 0.00113600 -0.01018000 -0.02812500 0.00113600 -0.01018000 -0.02812500 -Se 4.17830114 13.80664705 14.14196989 T 1 0.00210100 0.00235200 -0.00331500 0.00210100 0.00235200 -0.00331500 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.78289091 1.79954000 14.28767549 T 1 -0.00189400 0.00176900 0.00309000 -0.00189400 0.00176900 0.00309000 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.75708381 6.50286339 14.07124383 T 1 0.00455100 -0.00030100 -0.01210500 0.00455100 -0.00030100 -0.01210500 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98874406 9.29919015 14.03687957 T 1 -0.00103500 -0.00682200 0.01440100 -0.00103500 -0.00682200 0.01440100 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 3.94848064 7.06258562 16.56690445 T 2 -0.03247600 -0.04092400 -0.03050800 -0.03247600 -0.04092400 -0.03050800 -H 7.66566760 8.14529625 17.00057835 T 2 -0.02116500 -0.01086400 0.01177400 -0.02116500 -0.01086400 0.01177400 -H 3.81379031 5.95802884 16.57311874 T 2 0.17175500 -0.06139000 0.07054300 0.17175500 -0.06139000 0.07054300 -H 3.96144307 7.39767067 17.62730988 T 2 -0.11326900 0.08497900 -0.07363700 -0.11326900 0.08497900 -0.07363700 -C 6.70078090 8.68853536 16.48684147 T 2 -0.01174600 0.00826200 0.00491400 -0.01174600 0.00826200 0.00491400 -H 6.44206229 9.49022845 17.21133035 T 2 -0.00539500 -0.01338700 -0.01312000 -0.00539500 -0.01338700 -0.01312000 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.11796068 energy=-410.11796068 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.59818742 11.56258268 15.33539498 T 1 -0.00570700 0.00445100 -0.00503200 -0.00570700 0.00445100 -0.00503200 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.23697927 3.85749846 14.98465515 T 1 -0.00240600 -0.00519300 -0.00253400 -0.00240600 -0.00519300 -0.00253400 -Fe 5.37172390 0.81863712 12.72452738 T 1 -0.00223100 -0.00059700 0.00106300 -0.00223100 -0.00059700 0.00106300 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98092485 0.83421010 12.72969588 T 1 -0.00140500 -0.00233900 -0.00068500 -0.00140500 -0.00233900 -0.00068500 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.40751111 7.92579651 15.21770446 T 1 -0.08202300 -0.02821400 0.07260900 -0.08202300 -0.02821400 0.07260900 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.79583052 7.91223621 15.35909154 T 1 -0.05389000 0.24825000 -0.06316600 -0.05389000 0.24825000 -0.06316600 -Se -1.00957221 13.81743632 14.15011415 T 1 0.00070300 0.00126800 -0.00147100 0.00070300 0.00126800 -0.00147100 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57232399 1.84138191 14.27540098 T 1 -0.00336300 -0.00264000 -0.00179600 -0.00336300 -0.00264000 -0.00179600 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.59168855 6.42532809 14.02499362 T 1 0.03031500 0.04087700 0.05914400 0.03031500 0.04087700 0.05914400 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.15236941 9.23116523 14.06290039 T 1 0.02596500 0.06389700 -0.02272400 0.02596500 0.06389700 -0.02272400 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79491796 11.55713519 15.09250721 T 1 -0.00221700 -0.00080300 0.00648800 -0.00221700 -0.00080300 0.00648800 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35476605 3.97274993 14.95995220 T 1 0.00109900 0.00238100 0.00020000 0.00109900 0.00238100 0.00020000 -Fe 0.17774883 0.82538165 12.72753748 T 1 -0.00108500 -0.00106000 -0.00041300 -0.00108500 -0.00106000 -0.00041300 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.18151891 0.81800780 12.72087092 T 1 0.00133100 -0.00080700 0.00066800 0.00133100 -0.00080700 0.00066800 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.40498875 7.83197046 15.46874992 T 1 -0.01696500 0.00925300 -0.02380200 -0.01696500 0.00925300 -0.02380200 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.97095655 8.04337734 15.31292494 T 1 -0.00009300 -0.00568000 -0.02104200 -0.00009300 -0.00568000 -0.02104200 -Se 4.17870603 13.80665218 14.14202476 T 1 0.00101300 -0.00202800 -0.00108400 0.00101300 -0.00202800 -0.00108400 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.78067875 1.80445958 14.28303099 T 1 0.00409300 -0.00075100 0.00113000 0.00409300 -0.00075100 0.00113000 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.76466236 6.50334110 14.07367421 T 1 -0.00941300 -0.00156800 -0.00538900 -0.00941300 -0.00156800 -0.00538900 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98732305 9.30615342 14.03587671 T 1 0.00372000 0.00026400 -0.01874000 0.00372000 0.00026400 -0.01874000 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 3.99969008 7.09616896 16.62884248 T 2 -0.15834700 -0.10402700 -0.08120700 -0.15834700 -0.10402700 -0.08120700 -H 7.69451084 8.16601672 16.99924351 T 2 -0.01917300 -0.01678400 0.01252800 -0.01917300 -0.01678400 0.01252800 -H 3.54554439 6.09258823 16.47250267 T 2 0.33767200 -0.37553500 0.12763000 0.33767200 -0.37553500 0.12763000 -H 4.12597824 7.25439781 17.71902930 T 2 -0.14984700 0.19533100 -0.09621100 -0.14984700 0.19533100 -0.09621100 -C 6.71840900 8.69539746 16.48794359 T 2 -0.03447200 -0.03445700 -0.01541100 -0.03447200 -0.03445700 -0.01541100 -H 6.45678127 9.49573963 17.21282575 T 2 -0.01816200 -0.01198500 -0.02055800 -0.01816200 -0.01198500 -0.02055800 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-409.94454927 energy=-409.94454927 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.60140287 11.56089351 15.33519712 T 1 0.00059800 -0.00179700 -0.00497500 0.00059800 -0.00179700 -0.00497500 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.23707591 3.86041077 14.98503745 T 1 -0.00075800 0.00100700 0.00075600 -0.00075800 0.00100700 0.00075600 -Fe 5.37138222 0.81825462 12.72476310 T 1 -0.00148000 -0.00125600 0.00122800 -0.00148000 -0.00125600 0.00122800 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98100385 0.83429428 12.72988939 T 1 0.00052200 -0.00224600 0.00098000 0.00052200 -0.00224600 0.00098000 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.44664219 7.94415831 15.18829404 T 1 -0.01396700 -0.00023200 0.00794800 -0.01396700 -0.00023200 0.00794800 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.82367160 7.78273741 15.38993180 T 1 0.00387600 0.00684400 0.01395500 0.00387600 0.00684400 0.01395500 -Se -1.00954411 13.81781657 14.15028111 T 1 0.00025800 -0.00302200 -0.00105500 0.00025800 -0.00302200 -0.00105500 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57293017 1.84116818 14.27638257 T 1 -0.00149000 0.00167900 0.00185300 -0.00149000 0.00167900 0.00185300 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57477019 6.40316893 13.99093495 T 1 -0.01030900 0.01175100 0.00280800 -0.01030900 0.01175100 0.00280800 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.13981348 9.19679545 14.06941512 T 1 -0.00059000 -0.00234600 -0.00477500 -0.00059000 -0.00234600 -0.00477500 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79418354 11.55832511 15.09035702 T 1 -0.00229800 -0.00108300 0.00495200 -0.00229800 -0.00108300 0.00495200 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35441750 3.97283963 14.96113655 T 1 0.00114200 0.00315000 0.00177100 0.00114200 0.00315000 0.00177100 -Fe 0.17779205 0.82590109 12.72793868 T 1 -0.00126500 -0.00068500 -0.00090400 -0.00126500 -0.00068500 -0.00090400 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.18142932 0.81806289 12.72101307 T 1 0.00089000 -0.00226100 -0.00062500 0.00089000 -0.00226100 -0.00062500 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.41972959 7.82792355 15.48648947 T 1 -0.00988300 0.00115900 -0.00895100 -0.00988300 0.00115900 -0.00895100 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.97068677 8.05046842 15.31462551 T 1 -0.00707400 0.00720000 0.01794700 -0.00707400 0.00720000 0.01794700 -Se 4.17855696 13.80580848 14.14188727 T 1 0.00316800 -0.00107000 -0.00157000 0.00316800 -0.00107000 -0.00157000 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.78026358 1.80357237 14.28414758 T 1 0.00135600 0.00250200 0.00210900 0.00135600 0.00250200 0.00210900 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77291715 6.50414253 14.07732159 T 1 0.00201500 0.00071200 -0.00161300 0.00201500 0.00071200 -0.00161300 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98887232 9.31134656 14.04287282 T 1 0.00134600 -0.00004400 -0.00445200 0.00134600 -0.00004400 -0.00445200 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.09163849 7.15312770 16.67600305 T 2 -0.00841400 -0.01895100 0.01080300 -0.00841400 -0.01895100 0.01080300 -H 7.70789470 8.17431056 17.00214816 T 2 -0.00695000 -0.01002700 0.00139400 -0.00695000 -0.01002700 0.00139400 -H 3.36221143 6.29763066 16.40827494 T 2 0.00448000 0.01081300 -0.00266300 0.00448000 0.01081300 -0.00266300 -H 4.20472061 7.14952528 17.77406356 T 2 -0.00064900 0.01331700 -0.00271800 -0.00064900 0.01331700 -0.00271800 -C 6.72861666 8.70429871 16.49327904 T 2 0.01100500 -0.01105300 -0.00306400 0.01100500 -0.01105300 -0.00306400 -H 6.46485030 9.49979546 17.22174325 T 2 -0.00226300 0.00189900 -0.00609000 -0.00226300 0.00189900 -0.00609000 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.02569391 energy=-410.02569391 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.60160428 11.56443116 15.33294188 T 1 0.00229800 0.00363200 -0.00633900 0.00229800 0.00363200 -0.00633900 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.22604897 3.89849044 14.98330531 T 1 -0.00615100 0.01961500 -0.00160100 -0.00615100 0.01961500 -0.00160100 -Fe 5.37104127 0.81910259 12.72557055 T 1 -0.00004500 -0.00229900 0.00012000 -0.00004500 -0.00229900 0.00012000 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98078127 0.83523045 12.73038347 T 1 -0.00067400 -0.00585000 -0.00120000 -0.00067400 -0.00585000 -0.00120000 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.47932247 7.92762739 15.16769655 T 1 0.01046000 -0.01346900 -0.01494500 0.01046000 -0.01346900 -0.01494500 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.85085957 7.71560309 15.37378568 T 1 0.01161000 -0.03170200 -0.01619000 0.01161000 -0.03170200 -0.01619000 -Se -1.00961243 13.81800195 14.15056128 T 1 0.00044500 0.00364000 0.00088500 0.00044500 0.00364000 0.00088500 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57378504 1.84104537 14.27774461 T 1 0.00270900 0.00066700 0.00063300 0.00270900 0.00066700 0.00063300 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57715518 6.37787187 13.96234305 T 1 -0.00013000 -0.01399600 -0.02063500 -0.00013000 -0.01399600 -0.02063500 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.14761109 9.18897338 14.06216932 T 1 0.00956600 -0.00098200 -0.01599700 0.00956600 -0.00098200 -0.01599700 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79596656 11.55975357 15.09185814 T 1 -0.00110000 0.00078800 0.00517100 -0.00110000 0.00078800 0.00517100 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35486469 3.97167652 14.95787135 T 1 0.00107800 0.00273400 0.00060700 0.00107800 0.00273400 0.00060700 -Fe 0.17761790 0.82694962 12.72873433 T 1 0.00223500 -0.00132300 -0.00030800 0.00223500 -0.00132300 -0.00030800 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.18003283 0.82052044 12.72212948 T 1 -0.00412700 -0.00036100 0.00159700 -0.00412700 -0.00036100 0.00159700 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.42703020 7.84048726 15.49010213 T 1 0.00050000 0.00572400 -0.00194600 0.00050000 0.00572400 -0.00194600 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.95969519 8.05250030 15.32248703 T 1 0.00528600 -0.00878800 0.00030700 0.00528600 -0.00878800 0.00030700 -Se 4.17880549 13.80648977 14.14248480 T 1 0.00005600 0.00403300 0.00376100 0.00005600 0.00403300 0.00376100 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77678662 1.80753919 14.28485918 T 1 -0.00290000 0.00331800 0.00019300 -0.00290000 0.00331800 0.00019300 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77682213 6.50150497 14.07487648 T 1 0.01707300 -0.00546700 0.00156700 0.01707300 -0.00546700 0.00156700 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98376768 9.30049759 14.05835519 T 1 -0.00382800 0.00023800 -0.00519300 -0.00382800 0.00023800 -0.00519300 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.13053564 7.18083607 16.66220334 T 2 0.02858200 0.02601100 0.00630600 0.02858200 0.02601100 0.00630600 -H 7.71068503 8.16941939 17.01039282 T 2 -0.01514000 -0.00732400 0.00043700 -0.01514000 -0.00732400 0.00043700 -H 3.13287414 6.50930360 16.49345271 T 2 -0.14877300 0.11799900 0.05423300 -0.14877300 0.11799900 0.05423300 -H 4.31389859 7.00444361 17.73860830 T 2 0.06076400 -0.08052900 -0.02831700 0.06076400 -0.08052900 -0.02831700 -C 6.73786745 8.71954121 16.50596141 T 2 0.00402500 0.01512400 0.02862000 0.00402500 0.01512400 0.02862000 -H 6.48954268 9.51288330 17.24138444 T 2 0.01125100 0.00394900 0.01078600 0.01125100 0.00394900 0.01078600 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.13154618 energy=-410.13154618 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.60135146 11.56541905 15.33077493 T 1 0.00370000 0.00136400 -0.00736200 0.00370000 0.00136400 -0.00736200 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.21022504 3.94001794 14.98452898 T 1 -0.00943200 0.02961500 0.00114900 -0.00943200 0.02961500 0.00114900 -Fe 5.37052671 0.81969152 12.72574669 T 1 0.00218900 0.00269200 0.00096000 0.00218900 0.00269200 0.00096000 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98053193 0.83549653 12.73018684 T 1 -0.00346500 -0.00413300 -0.00118700 -0.00346500 -0.00413300 -0.00118700 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.47781212 7.91160729 15.16454304 T 1 -0.00489800 -0.01596300 0.00609400 -0.00489800 -0.01596300 0.00609400 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.87847902 7.70312940 15.34181461 T 1 -0.00176900 -0.00749200 -0.01664700 -0.00176900 -0.00749200 -0.01664700 -Se -1.00988978 13.81861450 14.15122044 T 1 0.00041600 0.00346600 -0.00103400 0.00041600 0.00346600 -0.00103400 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57444882 1.84130682 14.27776093 T 1 0.00203800 -0.00094000 -0.00116800 0.00203800 -0.00094000 -0.00116800 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58588222 6.37054147 13.95478065 T 1 0.01287400 -0.01308800 0.00060600 0.01287400 -0.01308800 0.00060600 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.15561107 9.19717335 14.05675501 T 1 0.01497300 0.00646100 -0.00089900 0.01497300 0.00646100 -0.00089900 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79607848 11.55987900 15.09623056 T 1 -0.00122700 0.00320000 0.00505400 -0.00122700 0.00320000 0.00505400 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35510139 3.96902920 14.95209346 T 1 0.00165100 0.00201800 -0.00273000 0.00165100 0.00201800 -0.00273000 -Fe 0.17714924 0.82764292 12.72939928 T 1 0.00308700 -0.00108600 -0.00216200 0.00308700 -0.00108600 -0.00216200 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.17733806 0.82402548 12.72299345 T 1 -0.00221800 0.00149900 -0.00115200 -0.00221800 0.00149900 -0.00115200 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.43080288 7.85831370 15.49277345 T 1 0.00812300 0.01136200 -0.00653800 0.00812300 0.01136200 -0.00653800 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.96045187 8.05194409 15.32734395 T 1 -0.00634400 -0.01363300 0.01639300 -0.00634400 -0.01363300 0.01639300 -Se 4.17882974 13.80800200 14.14426950 T 1 0.00282000 0.00010700 0.00260500 0.00282000 0.00010700 0.00260500 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77286497 1.81899055 14.28029373 T 1 -0.00075600 0.00702500 -0.00472800 -0.00075600 0.00702500 -0.00472800 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77592578 6.50826372 14.07762120 T 1 -0.00474500 0.00031200 -0.00866300 -0.00474500 0.00031200 -0.00866300 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.97798585 9.29069915 14.06154578 T 1 -0.00143400 0.00029300 0.01324000 -0.00143400 0.00029300 0.01324000 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.13729446 7.15628195 16.62817352 T 2 -0.01200300 -0.02014600 -0.02550100 -0.01200300 -0.02014600 -0.02550100 -H 7.70914383 8.15789314 17.01882522 T 2 -0.01867800 0.00210700 0.01552800 -0.01867800 0.00210700 0.01552800 -H 2.95465061 6.74946302 16.64497994 T 2 -0.12417000 0.18176900 0.10939200 -0.12417000 0.18176900 0.10939200 -H 4.39792193 6.83460220 17.65608743 T 2 0.05565700 -0.11533900 -0.06364400 0.05565700 -0.11533900 -0.06364400 -C 6.74879858 8.72874105 16.51773149 T 2 0.01020800 0.02806600 0.01920100 0.01020800 0.02806600 0.01920100 -H 6.51495047 9.52490829 17.25499067 T 2 0.02061800 -0.01263100 0.01230900 0.02061800 -0.01263100 0.01230900 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.25194203 energy=-410.25194203 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.60195245 11.56959425 15.32294449 T 1 0.00280100 -0.00083600 -0.00862700 0.00280100 -0.00083600 -0.00862700 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.19410493 3.97803989 14.98709020 T 1 -0.01118200 0.02890900 -0.00027000 -0.01118200 0.02890900 -0.00027000 -Fe 5.37000926 0.82330229 12.72817006 T 1 0.00019300 0.00398300 0.00120300 0.00019300 0.00398300 0.00120300 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98016649 0.83475733 12.72986749 T 1 0.00028000 -0.00019200 -0.00027400 0.00028000 -0.00019200 -0.00027400 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.44447721 7.90049442 15.17075920 T 1 -0.01036600 -0.01319300 0.01071400 -0.01036600 -0.01319300 0.01071400 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.89756101 7.70424044 15.32129592 T 1 -0.01235400 -0.00529500 -0.00154200 -0.01235400 -0.00529500 -0.00154200 -Se -1.01039672 13.81831643 14.15086700 T 1 -0.00508200 0.00159300 0.00166100 -0.00508200 0.00159300 0.00166100 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57640235 1.84250680 14.27679424 T 1 0.00134400 -0.00245700 0.00046200 0.00134400 -0.00245700 0.00046200 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58577844 6.37449936 13.96382021 T 1 0.01209400 0.00040700 0.00710600 0.01209400 0.00040700 0.00710600 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.16351713 9.20352468 14.05282092 T 1 0.00094300 -0.00845000 0.01236900 0.00094300 -0.00845000 0.01236900 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79567209 11.55928117 15.10342145 T 1 -0.00112600 0.00239400 0.00497000 -0.00112600 0.00239400 0.00497000 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35635875 3.96896549 14.94628507 T 1 0.00085200 -0.00017000 -0.00520800 0.00085200 -0.00017000 -0.00520800 -Fe 0.17680762 0.82847112 12.72992906 T 1 0.00393600 0.00022400 0.00221300 0.00393600 0.00022400 0.00221300 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.17394477 0.83076812 12.72619041 T 1 -0.00012000 0.00364300 -0.00124400 -0.00012000 0.00364300 -0.00124400 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.43697097 7.86833448 15.49296749 T 1 -0.00202300 0.01802800 0.00947600 -0.00202300 0.01802800 0.00947600 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.97126433 8.04469652 15.33253852 T 1 -0.01030000 0.00342100 0.01133800 -0.01030000 0.00342100 0.01133800 -Se 4.17858217 13.81177325 14.14864415 T 1 -0.00139700 0.00394800 0.00140700 -0.00139700 0.00394800 0.00140700 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.76753974 1.83763810 14.27643281 T 1 -0.00138600 0.00924600 -0.00465500 -0.00138600 0.00924600 -0.00465500 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77387364 6.51444501 14.07705515 T 1 0.00434500 0.00186800 0.00418000 0.00434500 0.00186800 0.00418000 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98023191 9.28868931 14.05605420 T 1 -0.00016900 0.00089000 -0.01591300 -0.00016900 0.00089000 -0.01591300 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.12759115 7.11803715 16.58720568 T 2 -0.00267900 -0.03895000 -0.02532200 -0.00267900 -0.03895000 -0.02532200 -H 7.69348293 8.14101464 17.03704372 T 2 0.02371400 -0.02089000 0.00618300 0.02371400 -0.02089000 0.00618300 -H 2.87575812 7.04551830 16.78860992 T 2 -0.05699400 0.20996800 0.09315600 -0.05699400 0.20996800 0.09315600 -H 4.42860656 6.64851522 17.54592144 T 2 0.01304500 -0.13531300 -0.07921900 0.01304500 -0.13531300 -0.07921900 -C 6.75995725 8.72845987 16.52716962 T 2 -0.00075300 0.01371700 0.00722400 -0.00075300 0.01371700 0.00722400 -H 6.53050977 9.52583977 17.26410021 T 2 0.01448100 0.00443700 0.00285400 0.01448100 0.00443700 0.00285400 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.35956781 energy=-410.35956781 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.60060692 11.57747317 15.30811473 T 1 -0.00058900 0.00207700 -0.00863800 -0.00058900 0.00207700 -0.00863800 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.17521341 4.00760118 14.97879167 T 1 -0.00948100 0.01359400 -0.00865200 -0.00948100 0.01359400 -0.00865200 -Fe 5.36944156 0.82444776 12.72848638 T 1 0.00323200 0.00085300 -0.00082900 0.00323200 0.00085300 -0.00082900 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.97904819 0.83474678 12.72948411 T 1 -0.00081500 0.00215900 -0.00231100 -0.00081500 0.00215900 -0.00231100 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.38327358 7.88522738 15.17521707 T 1 -0.01959300 -0.01102200 0.00037600 -0.01959300 -0.01102200 0.00037600 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.89884780 7.71258926 15.31540460 T 1 0.00129600 -0.00345800 -0.00418100 0.00129600 -0.00345800 -0.00418100 -Se -1.01178965 13.81806440 14.15085092 T 1 -0.00011900 0.00435100 0.00392600 -0.00011900 0.00435100 0.00392600 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57467978 1.84050278 14.27718083 T 1 -0.00020200 -0.00135400 -0.00230800 -0.00020200 -0.00135400 -0.00230800 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58055021 6.37976247 13.98253153 T 1 -0.01913600 0.00509200 0.00199300 -0.01913600 0.00509200 0.00199300 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.16263892 9.20315088 14.05517754 T 1 0.01707500 0.00421900 -0.00503800 0.01707500 0.00421900 -0.00503800 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.79344977 11.55341386 15.10773286 T 1 -0.00362500 0.00984200 0.00619800 -0.00362500 0.00984200 0.00619800 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.35287714 3.96525747 14.94024579 T 1 0.00120900 -0.00325100 -0.00769800 0.00120900 -0.00325100 -0.00769800 -Fe 0.17577640 0.82753539 12.73032915 T 1 0.00107700 0.00198700 -0.00191400 0.00107700 0.00198700 -0.00191400 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.17190147 0.83416259 12.72712662 T 1 -0.00449500 0.00280100 -0.00040900 -0.00449500 0.00280100 -0.00040900 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.44178113 7.87178993 15.49943440 T 1 0.01234300 0.01372400 0.01179200 0.01234300 0.01372400 0.01179200 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 7.98408480 8.04643738 15.32988642 T 1 0.00564700 -0.00034900 -0.01220200 0.00564700 -0.00034900 -0.01220200 -Se 4.17923002 13.81382852 14.15005829 T 1 -0.00183000 0.01427600 0.00617500 -0.00183000 0.01427600 0.00617500 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.76336657 1.84570624 14.27334713 T 1 -0.00023000 0.00361800 -0.00528000 -0.00023000 0.00361800 -0.00528000 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77381169 6.51962674 14.07868624 T 1 -0.00543000 0.01350800 0.01353300 -0.00543000 0.01350800 0.01353300 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -0.98652843 9.29933958 14.03743293 T 1 -0.00973800 0.00968800 -0.01077200 -0.00973800 0.00968800 -0.01077200 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.10847305 7.07332316 16.54947502 T 2 -0.00132600 -0.02907200 -0.00186100 -0.00132600 -0.02907200 -0.00186100 -H 7.72224733 8.14249507 17.03287194 T 2 -0.00198200 -0.01953400 0.01589900 -0.00198200 -0.01953400 0.01589900 -H 2.94680848 7.36893088 16.92211785 T 2 0.02030500 0.12803700 0.04260600 0.02030500 0.12803700 0.04260600 -H 4.39270090 6.42483754 17.40349671 T 2 -0.01039500 -0.09294800 -0.05432000 -0.01039500 -0.09294800 -0.05432000 -C 6.77447838 8.72113146 16.53604840 T 2 0.00622900 -0.01617600 -0.00924900 0.00622900 -0.01617600 -0.00924900 -H 6.54575780 9.50763203 17.28549132 T 2 0.00551500 0.00091300 -0.01309700 0.00551500 0.00091300 -0.01309700 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-410.40346729 energy=-410.40346729 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.59988627 11.55690402 15.31000014 T 1 -0.00402000 0.00701500 -0.00936700 -0.00402000 0.00701500 -0.00936700 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.14708041 4.01610878 14.91500111 T 1 0.00339100 -0.00183700 -0.00488900 0.00339100 -0.00183700 -0.00488900 -Fe 5.36685710 0.82167995 12.72784215 T 1 0.00291400 -0.00197800 -0.00024200 0.00291400 -0.00197800 -0.00024200 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.98004034 0.83161552 12.72872653 T 1 -0.00044500 0.00073300 -0.00334200 -0.00044500 0.00073300 -0.00334200 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28499027 7.85620490 15.19878249 T 1 -0.01803000 0.00397000 -0.01303200 -0.01803000 0.00397000 -0.01303200 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.91083357 7.72288419 15.30894897 T 1 -0.00052100 -0.00401400 0.00060300 -0.00052100 -0.00401400 0.00060300 -Se -1.01047074 13.81638506 14.14987883 T 1 0.00039600 0.00471600 -0.00157300 0.00039600 0.00471600 -0.00157300 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.57534957 1.83038894 14.28038095 T 1 0.00134900 0.00268800 0.00007900 0.00134900 0.00268800 0.00007900 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.55988672 6.40185645 14.01683040 T 1 0.00292500 -0.00968200 -0.01371600 0.00292500 -0.00968200 -0.01371600 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.17888827 9.20595230 14.05866536 T 1 -0.00075100 -0.00147300 -0.01663700 -0.00075100 -0.00147300 -0.01663700 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.80296876 11.57507202 15.06509647 T 1 -0.00805500 -0.00345500 0.00989900 -0.00805500 -0.00345500 0.00989900 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 4.11785122 7.00491462 16.49416238 T 2 0.02658600 -0.01099000 0.01031900 0.02658600 -0.01099000 0.01031900 -H 7.70213493 8.09332539 17.04166630 T 2 0.02834500 0.01362400 0.02896600 0.02834500 0.01362400 0.02896600 -H 3.20690425 7.58118776 17.03361605 T 2 -0.02461000 0.01329900 -0.01673200 -0.02461000 0.01329900 -0.01673200 -H 4.33005065 6.15495694 17.17592412 T 2 0.00906000 0.01433400 0.00116000 0.00906000 0.01433400 0.00116000 -C 6.82074059 8.70551238 16.50486546 T 2 -0.01513400 -0.02086400 -0.02755300 -0.01513400 -0.02086400 -0.02755300 -H 6.60815928 9.54717375 17.19573929 T 2 -0.00203500 -0.01719300 0.04631800 -0.00203500 -0.01719300 0.04631800 -86 -Lattice="10.386738777160645 -7.788806760638864e-32 -6.360043234456664e-16 -2.596684694290161 14.468005180358887 2.596684694290161 -0.0 3.816026152432235e-15 31.16021728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-410.37334798 energy=-410.37334798 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-410.38700941 pbc="T T T" -K -1.01135839 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01147400 0.04163300 0.46543600 0.00000000 -K 1.57931136 11.60807514 15.26494950 T 1 -0.00676000 0.00299000 -0.00103800 -0.00676000 0.00299000 -0.00103800 0.00000000 -K 1.58532624 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.01189100 -0.08079900 0.53091000 0.00000000 -K 4.15677121 3.91774833 14.87797549 T 1 -0.00608900 -0.00820900 -0.00137400 -0.00608900 -0.00820900 -0.00137400 0.00000000 -Fe 5.36540893 0.82252540 12.73045714 T 1 0.00645200 0.00117100 -0.00820200 0.00645200 0.00117100 -0.00820200 0.00000000 -Fe 2.88366865 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.19801200 0.41028900 0.11541600 0.00000000 -Fe 2.97576450 0.82491172 12.72328981 T 1 0.01912100 0.01656000 -0.00225600 0.01912100 0.01656000 -0.00225600 0.00000000 -Fe 5.48035346 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.20879200 0.40592800 0.11601600 0.00000000 -Fe 2.88366865 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 -0.02493000 -0.11545100 -0.20834300 0.00000000 -Fe 0.34788901 7.86178174 15.23390830 T 1 0.02390000 -0.01775100 0.00255400 0.02390000 -0.01775100 0.00255400 0.00000000 -Fe 0.28698389 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 -0.02212900 -0.04343300 -0.05124200 0.00000000 -Fe 2.79749171 7.84527246 15.27994961 T 1 0.01480900 0.00996500 0.02510900 0.01480900 0.00996500 0.02510900 0.00000000 -Se -1.01436149 13.80972069 14.14226003 T 1 0.00682100 -0.01217700 -0.00258700 0.00682100 -0.01217700 -0.00258700 0.00000000 -Se 1.58532630 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 -0.00965500 1.93813500 0.21953100 0.00000000 -Se 1.56669397 1.80236970 14.28474172 T 1 -0.01873400 0.00177500 0.00170100 -0.01873400 0.00177500 0.00170100 0.00000000 -Se 4.18201099 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.01619300 -0.87679300 -0.39515000 0.00000000 -Se 1.56521675 6.39355113 14.00962206 T 1 -0.01867600 0.02528500 0.01951900 -0.01867600 0.02528500 0.01951900 0.00000000 -Se 4.18201099 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.02039000 1.93329000 0.28205700 0.00000000 -Se 1.58532624 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.04276500 -1.99051100 0.17544000 0.00000000 -Se 4.15546004 9.24744635 14.04184073 T 1 0.03071100 -0.00328300 0.01043000 0.03071100 -0.00328300 0.01043000 0.00000000 -K -1.01135839 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00311900 -0.01275300 -0.69028300 0.00000000 -K 1.58532624 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00287100 -0.03310300 -0.22279200 0.00000000 -K 1.58532624 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00141600 0.15243800 -0.71355000 0.00000000 -K 4.18201099 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.00013200 0.10633600 -0.12049300 0.00000000 -Fe 5.48035346 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.03825700 -0.18029800 -0.21928900 0.00000000 -Fe 2.88366865 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 -0.58527100 -0.88439500 0.55839800 0.00000000 -Fe 2.88366865 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.03972300 -0.18138500 -0.22299900 0.00000000 -Fe 5.48035346 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.58701500 -0.88479500 0.55786300 0.00000000 -Fe 2.88366865 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.00829500 0.02024800 -0.23932400 0.00000000 -Fe 0.28698389 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.01158600 0.01829800 -0.10935400 0.00000000 -Fe 0.28698389 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.01024400 0.02021800 -0.24114600 0.00000000 -Fe 2.88366865 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.02120700 0.05540700 -0.08817000 0.00000000 -Se -1.01135845 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 -0.01177500 2.43080400 -0.11214500 0.00000000 -Se 1.58532630 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 -0.01073600 1.66133100 0.42030600 0.00000000 -Se 1.58532624 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02402800 -2.09565600 0.05407000 0.00000000 -Se 4.18201099 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02212100 -1.81368700 -0.85741400 0.00000000 -Se 1.58532624 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.01859500 2.17216000 -0.14268500 0.00000000 -Se 4.18201099 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.01313400 1.22334400 0.53953600 0.00000000 -Se 1.58532624 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02498900 -1.38958400 0.60399900 0.00000000 -Se 4.18201099 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02195200 -2.19663600 -0.11467500 0.00000000 -K 4.18201099 11.46591917 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.01494000 0.03422600 0.47384600 0.00000000 -K 6.78185570 11.55571977 15.03510635 T 1 0.00902300 -0.00042300 0.02000000 0.00902300 -0.00042300 0.02000000 0.00000000 -K 6.77869569 4.23191658 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.00304300 -0.04044400 0.57494800 0.00000000 -K 9.35810160 3.93046969 14.95885249 T 1 -0.00402700 0.00842100 0.00159500 -0.00402700 0.00842100 0.00159500 0.00000000 -Fe 0.16732720 0.81128833 12.72609076 T 1 -0.00659100 0.01335300 -0.00740700 -0.00659100 0.01335300 -0.00740700 0.00000000 -Fe 8.07703792 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 0.19770300 0.40736400 0.13299500 0.00000000 -Fe 8.17004189 0.83305942 12.72591448 T 1 0.00851100 0.00207700 -0.00911400 0.00851100 0.00207700 -0.00911400 0.00000000 -Fe 0.28698360 0.61491504 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.20281300 0.40029100 0.10741200 0.00000000 -Fe 8.07703792 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 0.09507500 0.04740300 0.03264200 0.00000000 -Fe 5.41410193 7.88091852 15.46061779 T 1 -0.01518200 -0.00125400 0.00479500 -0.01518200 -0.00125400 0.00479500 0.00000000 -Fe 5.48035346 7.84891763 12.67214027 F 0 0.00000000 0.00000000 0.00000000 -0.09121800 0.09181300 -0.16404300 0.00000000 -Fe 7.99163062 8.02864399 15.31359995 T 1 -0.04060600 -0.00005200 -0.01991900 -0.04060600 -0.00005200 -0.01991900 0.00000000 -Se 4.17770541 13.81577172 14.14915462 T 1 -0.00128500 0.00461900 0.00849300 -0.00128500 0.00461900 0.00849300 0.00000000 -Se 6.77869593 13.50855449 11.37379780 F 0 0.00000000 0.00000000 0.00000000 -0.01470800 1.92378000 0.22304200 0.00000000 -Se 6.76509827 1.84265347 14.27396813 T 1 -0.00495300 -0.01280400 -0.00306700 -0.00495300 -0.01280400 -0.00306700 0.00000000 -Se 9.37538062 2.18928066 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01346800 -0.85855100 -0.40027900 0.00000000 -Se 6.76068371 6.51503607 14.07476207 T 1 -0.00310900 -0.00766000 -0.00375400 -0.00310900 -0.00766000 -0.00375400 0.00000000 -Se -1.01135816 6.27455202 11.37379852 F 0 0.00000000 0.00000000 0.00000000 -0.04997500 1.95888000 0.20842000 0.00000000 -Se 6.77869569 9.42328325 11.37379852 F 0 0.00000000 0.00000000 0.00000000 0.01860200 -1.95430900 0.26716500 0.00000000 -Se -0.98008719 9.29351082 14.03481401 T 1 0.01134200 -0.00024800 0.00875400 0.01134200 -0.00024800 0.00875400 0.00000000 -K 4.18201099 11.46591917 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00135100 -0.01408400 -0.68885100 0.00000000 -K 6.77869569 11.46591917 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00289900 -0.03659600 -0.22407900 0.00000000 -K 6.77869569 4.23191658 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.00231400 0.15439600 -0.71146000 0.00000000 -K 9.37538062 4.23191658 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.00256200 0.10287500 -0.11946700 0.00000000 -Fe 0.28698360 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.04035800 -0.17951500 -0.21973000 0.00000000 -Fe 8.07703792 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 -0.58358400 -0.88543100 0.55673500 0.00000000 -Fe 8.07703792 0.61491504 7.47877136 F 0 0.00000000 0.00000000 0.00000000 -0.04154800 -0.18141500 -0.22049400 0.00000000 -Fe 0.28698360 0.61491504 4.88208595 F 0 0.00000000 0.00000000 0.00000000 0.58593700 -0.88413400 0.55458900 0.00000000 -Fe 8.07703792 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00884100 0.03586600 -0.23244800 0.00000000 -Fe 5.48035346 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.01732900 0.01339100 -0.12600200 0.00000000 -Fe 5.48035346 7.84891763 7.47877136 F 0 0.00000000 0.00000000 0.00000000 0.00666600 0.02806700 -0.23529400 0.00000000 -Fe 8.07703792 7.84891763 10.07545486 F 0 0.00000000 0.00000000 0.00000000 -0.00569700 -0.03123700 -0.11183800 0.00000000 -Se 4.18201099 13.50855449 8.77711334 F 0 0.00000000 0.00000000 0.00000000 -0.01018300 2.42838200 -0.11132400 0.00000000 -Se 6.77869593 13.50855449 6.18042889 F 0 0.00000000 0.00000000 0.00000000 -0.01127600 1.66491000 0.42017700 0.00000000 -Se 6.77869569 2.18928066 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02323700 -2.09501300 0.05168200 0.00000000 -Se 9.37538062 2.18928066 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02241800 -1.81411400 -0.85861000 0.00000000 -Se 6.77869569 6.27455202 8.77711311 F 0 0.00000000 0.00000000 0.00000000 -0.02262200 2.17868800 -0.12169200 0.00000000 -Se -1.01135816 6.27455202 6.18042865 F 0 0.00000000 0.00000000 0.00000000 -0.01380400 1.23290600 0.54287400 0.00000000 -Se 6.77869569 9.42328325 6.18042865 F 0 0.00000000 0.00000000 0.00000000 0.02574600 -1.38789000 0.60626600 0.00000000 -Se -1.01135816 9.42328325 8.77711311 F 0 0.00000000 0.00000000 0.00000000 0.02464000 -2.17770000 -0.13833900 0.00000000 -C 3.99568405 7.06209704 16.54631180 T 2 0.00206500 0.02673200 -0.01065400 0.00206500 0.02673200 -0.01065400 0.00000000 -H 6.51308383 9.54547437 17.18742866 T 2 0.00769600 -0.03951600 -0.00448700 0.00769600 -0.03951600 -0.00448700 0.00000000 -H 3.77306729 7.54681492 17.52727772 T 2 0.01091900 0.00258600 -0.00027000 0.01091900 0.00258600 -0.00027000 0.00000000 -H 4.11743482 5.97303676 16.73801696 T 2 0.00902600 -0.00637300 0.00797900 0.00902600 -0.00637300 0.00797900 0.00000000 -C 6.74220647 8.71399243 16.48640250 T 2 -0.00973200 0.00310700 -0.02436400 -0.00973200 0.00310700 -0.02436400 0.00000000 -H 7.66363253 8.12944771 17.01501575 T 2 -0.00479800 0.01772400 0.02880100 -0.00479800 0.01772400 0.02880100 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz deleted file mode 100644 index 2ee658a6e..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_519_6938_8_200-5.xyz +++ /dev/null @@ -1,600 +0,0 @@ -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-307.97374535 energy=-307.97374535 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-307.98022962 pbc="T T T" -Hf -1.12450693 5.20175166 17.77373487 T 1 -0.00467400 0.01931000 0.00212300 -0.00467400 0.01931000 0.00212300 0.00000000 -Hf -1.30778812 11.52517940 18.07843858 T 1 -0.02042700 0.00384600 -0.00499300 -0.02042700 0.00384600 -0.00499300 0.00000000 -Hf -1.23757806 8.36827627 18.00962535 T 1 0.00893300 0.00483300 -0.03346500 0.00893300 0.00483300 -0.03346500 0.00000000 -Hf 2.60833793 1.83683286 15.80676810 T 1 0.00800000 0.00174300 0.00156200 0.00800000 0.00174300 0.00156200 0.00000000 -Cu -0.04953410 3.01801849 15.87449569 T 1 0.01434000 -0.01857800 0.00880100 0.01434000 -0.01857800 0.00880100 0.00000000 -Cu 0.04429704 10.28226098 20.29372603 T 1 0.02094800 -0.00486300 0.00439700 0.02094800 -0.00486300 0.00439700 0.00000000 -Cu 5.15579987 6.63470149 20.51738740 T 1 0.00161700 -0.00346700 -0.00017700 0.00161700 -0.00346700 -0.00017700 0.00000000 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00167000 0.00770000 -0.04754700 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.20760100 0.33030900 -0.38706400 0.00000000 -Sn 0.02008071 0.22653115 15.82955548 T 1 -0.00634500 0.01198700 0.00004800 -0.00634500 0.01198700 0.00004800 0.00000000 -Sn 1.27144402 3.55066804 18.12606803 T 1 -0.01196500 0.01141300 0.01570400 -0.01196500 0.01141300 0.01570400 0.00000000 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.15951600 -0.19610900 -0.10843600 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.27477900 0.04073300 0.47491000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.15980400 0.24894900 -0.23443300 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.21482400 0.11981900 -0.20143800 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.37274000 -0.35901300 0.57309800 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.18093500 -0.42730500 -0.30641400 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.11233700 0.00223300 0.20570700 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 -0.09241900 -0.00114200 0.15177100 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 -0.13687900 -0.20993800 0.23298500 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.18934800 -0.10912300 -0.37717000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.00184900 0.28700500 0.02200900 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.04629700 0.24545300 0.00537800 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.12150300 -0.04517500 -0.21558000 0.00000000 -Hf 2.75474277 5.17738586 20.04399853 T 1 0.00965800 -0.00461300 -0.00709600 0.00965800 -0.00461300 -0.00709600 0.00000000 -Hf 2.59048820 11.58782707 20.35661382 T 1 0.02125400 0.00642100 0.02623800 0.02125400 0.00642100 0.02623800 0.00000000 -Hf 2.48514874 8.33621419 20.47540203 T 1 0.02372300 -0.01048200 -0.03267400 0.02372300 -0.01048200 -0.03267400 0.00000000 -Hf 6.52200782 1.85041519 18.09286177 T 1 0.00719600 -0.00447200 0.00379500 0.00719600 -0.00447200 0.00379500 0.00000000 -Cu 3.88918737 2.99773930 18.11723065 T 1 0.01024200 -0.00422300 0.00588900 0.01024200 -0.00422300 0.00588900 0.00000000 -Cu 3.84299072 10.27633325 22.49353528 T 1 0.02238200 -0.00653300 0.00129000 0.02238200 -0.00653300 0.00129000 0.00000000 -Cu 1.18997643 6.65128635 18.24656811 T 1 0.00955100 0.00287400 0.00247900 0.00955100 0.00287400 0.00247900 0.00000000 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00991700 0.00822100 -0.05628100 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00449800 0.43234500 -0.00881000 0.00000000 -Sn 3.89054549 0.24126542 18.05638269 T 1 -0.00274600 0.01138800 0.01459300 -0.00274600 0.01138800 0.01459300 0.00000000 -Sn 5.17091204 3.56866974 20.41113401 T 1 -0.00822800 -0.00348900 0.01134700 -0.00822800 -0.00348900 0.01134700 0.00000000 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.19119400 -0.15277700 -0.10153800 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.25827000 0.07076400 0.47120400 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.12327700 0.24432500 -0.27121000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.05094200 0.15407000 -0.27000300 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 -0.30498100 -0.35401500 0.60637300 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.17841500 -0.41398300 -0.31010500 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.15299800 -0.08534400 0.27567600 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.11714400 0.05681000 0.19332900 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.13746300 -0.19957700 0.22903700 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.24742300 -0.11429900 -0.35757300 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00448400 0.16700800 0.00940700 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.03552800 0.21783900 -0.01051900 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.14802100 -0.03446300 -0.25822000 0.00000000 -C 1.92167474 6.17026455 22.92593922 T 2 -0.00347400 0.01671200 0.04569200 -0.00347400 0.01671200 0.04569200 0.00000000 -C 0.64731723 6.70613030 23.56358951 T 2 -0.01649600 0.00218700 0.00157300 -0.01649600 0.00218700 0.00157300 0.00000000 -H 1.98774798 5.07146257 23.05858156 T 2 0.01547100 0.00560000 -0.00274200 0.01547100 0.00560000 -0.00274200 0.00000000 -H 2.82517698 6.61710073 23.38080590 T 2 0.02230000 0.02446300 0.01434700 0.02230000 0.02446300 0.01434700 0.00000000 -H 0.57466283 7.79639425 23.42383387 T 2 -0.00660600 -0.01145600 0.00979900 -0.00660600 -0.01145600 0.00979900 0.00000000 -H -0.24804425 6.23333918 23.12743414 T 2 0.00174400 -0.00133000 -0.00290500 0.00174400 -0.00133000 -0.00290500 0.00000000 -H 0.65921424 6.49236922 24.64695272 T 2 0.00671700 -0.00227700 -0.00967600 0.00671700 -0.00227700 -0.00967600 0.00000000 -O 1.95136525 6.45381446 21.49029315 T 2 -0.00342400 0.00459500 -0.04327800 -0.00342400 0.00459500 -0.04327800 0.00000000 -C 1.79508876 9.90109160 21.68728576 T 2 0.04315800 0.00683000 0.00627300 0.04315800 0.00683000 0.00627300 0.00000000 -H 1.22333560 10.21601755 22.58010524 T 2 0.00649400 0.01026500 0.03251600 0.00649400 0.01026500 0.03251600 0.00000000 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.93268131 energy=-307.93268131 pbc="T T T" -Hf -1.10780273 5.20568646 17.78836732 T 1 -0.00164200 0.00377100 -0.00233300 -0.00164200 0.00377100 -0.00233300 -Hf -1.29607968 11.53352119 18.08416456 T 1 0.00015100 -0.00122300 -0.00418900 0.00015100 -0.00122300 -0.00418900 -Hf -1.23734393 8.37465690 17.99034137 T 1 0.00639700 -0.00319200 -0.00059700 0.00639700 -0.00319200 -0.00059700 -Hf 2.62683274 1.84248340 15.81835612 T 1 -0.00269600 0.00193100 0.00128400 -0.00269600 0.00193100 0.00128400 -Cu -0.02514852 3.02832894 15.89784987 T 1 0.00116900 -0.00020400 -0.00259300 0.00116900 -0.00020400 -0.00259300 -Cu 0.11928761 10.30816464 20.33663743 T 1 -0.00743200 0.00190700 -0.00430100 -0.00743200 0.00190700 -0.00430100 -Cu 5.19249227 6.59453902 20.48193254 T 1 -0.00297500 0.00981800 0.00194300 -0.00297500 0.00981800 0.00194300 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.03834756 0.24826596 15.84584976 T 1 -0.00181800 0.00411100 0.00030500 -0.00181800 0.00411100 0.00030500 -Sn 1.29512511 3.57223910 18.15473360 T 1 -0.00122600 0.00953500 0.00586200 -0.00122600 0.00953500 0.00586200 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.78101126 5.18940390 20.09784051 T 1 -0.01205600 0.01663800 0.00621400 -0.01205600 0.01663800 0.00621400 -Hf 2.60841363 11.58971422 20.39168979 T 1 -0.00035400 0.00868900 -0.00685100 -0.00035400 0.00868900 -0.00685100 -Hf 2.55326919 8.33745141 20.44230187 T 1 -0.01450900 -0.00949000 0.00703400 -0.01450900 -0.00949000 0.00703400 -Hf 6.53406642 1.85347612 18.10323119 T 1 -0.00559900 0.00412000 0.00047600 -0.00559900 0.00412000 0.00047600 -Cu 3.90835728 3.00703575 18.13117148 T 1 -0.00279900 0.00367500 -0.00326200 -0.00279900 0.00367500 -0.00326200 -Cu 3.91960701 10.31960085 22.53068615 T 1 -0.01192800 0.00406700 -0.00545900 -0.01192800 0.00406700 -0.00545900 -Cu 1.19563400 6.64707991 18.29074542 T 1 -0.00125600 -0.00521900 -0.00229000 -0.00125600 -0.00521900 -0.00229000 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.89980255 0.24544061 18.06930701 T 1 -0.00162500 0.00267200 -0.00424800 -0.00162500 0.00267200 -0.00424800 -Sn 5.18904993 3.56322711 20.42576368 T 1 -0.00587400 0.01469300 0.00312600 -0.00587400 0.01469300 0.00312600 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.41484683 6.52769270 23.01521792 T 2 -0.02884300 -0.00565000 -0.00091900 -0.02884300 -0.00565000 -0.00091900 -C 1.15890958 6.70641824 23.85513837 T 2 -0.04858500 0.01296100 -0.00792700 -0.04858500 0.01296100 -0.00792700 -H 2.94683626 5.59221105 23.27452704 T 2 0.01272700 -0.01423200 -0.02827200 0.01272700 -0.01423200 -0.02827200 -H 3.12539191 7.36078580 23.18110863 T 2 0.00236200 -0.01673500 0.01840600 0.00236200 -0.01673500 0.01840600 -H 1.44666544 6.92882137 24.89801252 T 2 -0.00273200 -0.03874700 -0.00295600 -0.00273200 -0.03874700 -0.00295600 -H 0.56599385 7.55545138 23.47840454 T 2 -0.01441900 -0.00963100 0.03153400 -0.01441900 -0.00963100 0.03153400 -H 0.52991411 5.80089231 23.85656130 T 2 -0.01839300 0.01518000 -0.04567100 -0.01839300 0.01518000 -0.04567100 -O 2.09366258 6.50423576 21.58084897 T 2 0.00229000 -0.02491700 -0.02230700 0.00229000 -0.02491700 -0.02230700 -C 1.85620132 9.91369276 21.68632171 T 2 -0.00349300 0.00348500 -0.01494500 -0.00349300 0.00348500 -0.01494500 -H 1.31222199 10.01058421 22.64490642 T 2 -0.02417700 0.03432500 0.00305300 -0.02417700 0.03432500 0.00305300 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.83063273 energy=-307.83063273 pbc="T T T" -Hf -1.09548500 5.19626256 17.79019188 T 1 0.00031200 0.00672300 0.00083900 0.00031200 0.00672300 0.00083900 -Hf -1.28632753 11.53347956 18.08761911 T 1 -0.00405400 0.00282600 -0.00233000 -0.00405400 0.00282600 -0.00233000 -Hf -1.26184504 8.36999758 17.96621819 T 1 0.04636500 0.00854200 0.01998000 0.04636500 0.00854200 0.01998000 -Hf 2.63587213 1.84045198 15.82172471 T 1 -0.00219300 0.00290100 0.00159600 -0.00219300 0.00290100 0.00159600 -Cu -0.01660206 3.02217186 15.89828716 T 1 -0.00058500 0.01417700 0.00250500 -0.00058500 0.01417700 0.00250500 -Cu 0.14662521 10.32586926 20.35196625 T 1 -0.00778000 -0.00727100 0.00069800 -0.00778000 -0.00727100 0.00069800 -Cu 5.21159579 6.54132055 20.45810617 T 1 -0.00665800 0.03650100 0.00874400 -0.00665800 0.03650100 0.00874400 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04552315 0.24999763 15.84631109 T 1 0.00324300 0.01025000 -0.00175700 0.00324300 0.01025000 -0.00175700 -Sn 1.30087102 3.56281574 18.16047380 T 1 0.00851200 0.01862200 0.00013200 0.00851200 0.01862200 0.00013200 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.79276604 5.17327588 20.10857279 T 1 -0.00044000 0.00570300 -0.00314500 -0.00044000 0.00570300 -0.00314500 -Hf 2.61687969 11.57302399 20.40206279 T 1 0.00084800 0.01876700 -0.00253000 0.00084800 0.01876700 -0.00253000 -Hf 2.63998129 8.29922155 20.49975149 T 1 -0.10353200 0.05468000 -0.11818900 -0.10353200 0.05468000 -0.11818900 -Hf 6.53611065 1.84692065 18.10208672 T 1 0.00109800 0.01057100 0.00460300 0.00109800 0.01057100 0.00460300 -Cu 3.91312293 3.00460691 18.13516805 T 1 -0.00049500 0.00507600 0.00202600 -0.00049500 0.00507600 0.00202600 -Cu 3.96783186 10.34299733 22.56800976 T 1 -0.02066900 0.01234700 -0.02711600 -0.02066900 0.01234700 -0.02711600 -Cu 1.20692066 6.62594137 18.30491646 T 1 -0.01151700 0.03875400 0.02331600 -0.01151700 0.03875400 0.02331600 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.90866270 0.24282257 18.07655269 T 1 -0.00097900 0.00457900 -0.00443600 -0.00097900 0.00457900 -0.00443600 -Sn 5.19630951 3.54875395 20.42971719 T 1 -0.01243700 0.01307500 -0.00106500 -0.01243700 0.01307500 -0.00106500 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.61662202 6.63827620 23.03509875 T 2 -0.01012200 -0.00379900 -0.01964900 -0.01012200 -0.00379900 -0.01964900 -C 1.45333950 6.88165585 23.98444189 T 2 -0.02554700 -0.02578300 0.00025900 -0.02554700 -0.02578300 0.00025900 -H 3.21675144 5.75423714 23.32334155 T 2 -0.03662300 -0.04079200 -0.03906000 -0.03662300 -0.04079200 -0.03906000 -H 3.31944816 7.50044046 23.05654343 T 2 -0.00860300 -0.00419900 0.01672800 -0.00860300 -0.00419900 0.01672800 -H 1.85022454 7.25668326 24.94537688 T 2 -0.02761800 -0.06314700 -0.00672200 -0.02761800 -0.06314700 -0.00672200 -H 0.77620576 7.64901704 23.57781885 T 2 -0.01208500 -0.00294700 0.02112100 -0.01208500 -0.00294700 0.02112100 -H 0.87763717 5.96350960 24.18086301 T 2 -0.04136500 -0.02278100 -0.03780900 -0.04136500 -0.02278100 -0.03780900 -O 2.17037616 6.47879475 21.64294637 T 2 -0.02338200 0.05193700 -0.01176500 -0.02338200 0.05193700 -0.01176500 -C 1.89138448 9.92102188 21.68415805 T 2 -0.01918300 0.00194300 -0.02087400 -0.01918300 0.00194300 -0.02087400 -H 1.35733095 9.88998746 22.65313046 T 2 -0.01447900 0.04129800 0.00040900 -0.01447900 0.04129800 0.00040900 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.62420919 energy=-307.62420919 pbc="T T T" -Hf -1.09371480 5.17660113 17.78504157 T 1 0.01233300 0.01664400 0.00796600 0.01233300 0.01664400 0.00796600 -Hf -1.27675742 11.52416602 18.09348855 T 1 -0.01091700 -0.00206900 0.01120100 -0.01091700 -0.00206900 0.01120100 -Hf -1.36521063 8.35514945 17.91677698 T 1 0.12530400 0.00121700 -0.01381000 0.12530400 0.00121700 -0.01381000 -Hf 2.64436647 1.83362551 15.81969781 T 1 0.00133900 0.00075000 0.00244600 0.00133900 0.00075000 0.00244600 -Cu -0.01812421 2.98067154 15.88850760 T 1 0.01653500 0.03276300 0.00961900 0.01653500 0.03276300 0.00961900 -Cu 0.15006333 10.33431021 20.35244173 T 1 0.01297500 -0.01622500 0.00717200 0.01297500 -0.01622500 0.00717200 -Cu 5.23113312 6.45443331 20.43952771 T 1 -0.01176700 0.03446000 0.03486800 -0.01176700 0.03446000 0.03486800 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05045487 0.22016459 15.84051177 T 1 -0.01043200 0.02190100 0.00228300 -0.01043200 0.02190100 0.00228300 -Sn 1.28903627 3.51920395 18.15517363 T 1 0.00935400 0.02476700 0.01731700 0.00935400 0.02476700 0.01731700 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.80064319 5.12626755 20.07737730 T 1 0.03115300 -0.00261100 0.01082000 0.03115300 -0.00261100 0.01082000 -Hf 2.61445525 11.51686808 20.40506228 T 1 0.00574400 0.06176600 -0.00319300 0.00574400 0.06176600 -0.00319300 -Hf 2.88111364 8.20599704 20.77962750 T 1 -0.19425100 0.03771200 -0.31701200 -0.19425100 0.03771200 -0.31701200 -Hf 6.53728445 1.82520516 18.09401238 T 1 0.00047600 0.00781900 0.00038200 0.00047600 0.00781900 0.00038200 -Cu 3.90858771 2.98763979 18.13155127 T 1 0.00970900 0.00457900 0.00882500 0.00970900 0.00457900 0.00882500 -Cu 4.00579590 10.31633857 22.62006646 T 1 0.00118400 0.00725900 -0.05865700 0.00118400 0.00725900 -0.05865700 -Cu 1.23204385 6.53713808 18.25621559 T 1 -0.00924700 0.06731900 0.06728200 -0.00924700 0.06731900 0.06728200 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.91699378 0.23086147 18.08249893 T 1 0.00561600 -0.00655900 -0.00674300 0.00561600 -0.00655900 -0.00674300 -Sn 5.20431501 3.51359065 20.41934150 T 1 0.00725600 -0.00290100 0.01939400 0.00725600 -0.00290100 0.01939400 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.65815465 6.63953651 23.05589209 T 2 -0.01427300 0.01360000 0.01782300 -0.01427300 0.01360000 0.01782300 -C 1.50597626 6.92948551 24.00367193 T 2 -0.01093300 -0.03962100 0.00910200 -0.01093300 -0.03962100 0.00910200 -H 3.32348429 5.83092483 23.41145954 T 2 -0.04755800 -0.06553100 -0.04511900 -0.04755800 -0.06553100 -0.04511900 -H 3.35812314 7.53623877 23.00675581 T 2 -0.14963600 -0.04051900 -0.00950900 -0.14963600 -0.04051900 -0.00950900 -H 1.90385904 7.39215763 24.92415729 T 2 -0.02712400 -0.05727100 0.01594600 -0.02712400 -0.05727100 0.01594600 -H 0.79503207 7.63646438 23.54832384 T 2 -0.00874900 -0.00659000 0.02128200 -0.00874900 -0.00659000 0.02128200 -H 0.96552054 6.00945951 24.27603413 T 2 -0.02688600 -0.03352500 -0.00920200 -0.02688600 -0.03352500 -0.00920200 -O 2.20494457 6.34895841 21.70282578 T 2 -0.02023600 0.11007200 -0.04492500 -0.02023600 0.11007200 -0.04492500 -C 1.94246872 9.90255627 21.71743678 T 2 -0.01596300 -0.00281400 -0.02235200 -0.01596300 -0.00281400 -0.02235200 -H 1.37318358 9.79373679 22.66080928 T 2 0.00958900 0.05618300 0.03655700 0.00958900 0.05618300 0.03655700 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.31379136 energy=-307.31379136 pbc="T T T" -Hf -1.10681841 5.16820590 17.77765225 T 1 0.00237000 0.01294600 0.00618400 0.00237000 0.01294600 0.00618400 -Hf -1.26551425 11.52264161 18.08374177 T 1 -0.02572900 -0.00026300 0.02229300 -0.02572900 -0.00026300 0.02229300 -Hf -1.48843817 8.34717673 17.91939124 T 1 0.17187000 0.03228100 -0.05997500 0.17187000 0.03228100 -0.05997500 -Hf 2.64140215 1.83292245 15.81431003 T 1 0.01077100 0.00162500 -0.00096100 0.01077100 0.00162500 -0.00096100 -Cu -0.03188819 2.94931146 15.87671100 T 1 0.00791300 0.00743100 0.01139900 0.00791300 0.00743100 0.01139900 -Cu 0.13653648 10.34706665 20.34481079 T 1 0.00247100 0.00229800 -0.00300000 0.00247100 0.00229800 -0.00300000 -Cu 5.23989015 6.41763781 20.40664610 T 1 0.00296800 0.01409300 0.04191500 0.00296800 0.01409300 0.04191500 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05340761 0.19087259 15.84148814 T 1 -0.01305400 0.00900200 -0.01579200 -0.01305400 0.00900200 -0.01579200 -Sn 1.27106654 3.49144536 18.14216288 T 1 0.00515600 0.00127000 0.02461800 0.00515600 0.00127000 0.02461800 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.77173654 5.12918008 20.05863436 T 1 0.04880900 0.00053100 0.00813500 0.04880900 0.00053100 0.00813500 -Hf 2.61700449 11.46856493 20.39932061 T 1 -0.01052500 0.05928600 -0.00433800 -0.01052500 0.05928600 -0.00433800 -Hf 3.08459714 8.15431975 21.09201553 T 1 -0.07192800 0.10656100 -0.43310200 -0.07192800 0.10656100 -0.43310200 -Hf 6.53566108 1.81535736 18.08861450 T 1 -0.00109300 0.00095500 -0.00607100 -0.00109300 0.00095500 -0.00607100 -Cu 3.90028865 2.98151610 18.12386410 T 1 -0.00070700 0.00836900 0.00736700 -0.00070700 0.00836900 0.00736700 -Cu 4.00420161 10.30628095 22.67471308 T 1 0.03761900 -0.02192600 -0.03278300 0.03761900 -0.02192600 -0.03278300 -Cu 1.24016122 6.46335158 18.18256992 T 1 0.00288500 0.01427500 0.04658100 0.00288500 0.01427500 0.04658100 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.91772940 0.22604030 18.07936909 T 1 0.00651500 0.01513400 0.00318100 0.00651500 0.01513400 0.00318100 -Sn 5.19055452 3.51984824 20.40475616 T 1 -0.00154500 -0.01732900 0.00473600 -0.00154500 -0.01732900 0.00473600 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.67346676 6.63923564 23.05172573 T 2 0.17071900 0.08636400 0.12469300 0.17071900 0.08636400 0.12469300 -C 1.52638901 6.96438755 23.99465299 T 2 0.04120900 0.00852200 0.04046600 0.04120900 0.00852200 0.04046600 -H 3.36923002 5.88586240 23.45641834 T 2 -0.00098800 -0.11530400 0.06394900 -0.00098800 -0.11530400 0.06394900 -H 3.50201677 7.58110298 23.00420220 T 2 -0.75665800 -0.56956400 -0.00255200 -0.75665800 -0.56956400 -0.00255200 -H 1.92630148 7.45375385 24.89721191 T 2 -0.02431700 0.01230600 0.07158600 -0.02431700 0.01230600 0.07158600 -H 0.79221734 7.64033309 23.52817678 T 2 0.05288300 -0.00496800 -0.00056900 0.05288300 -0.00496800 -0.00056900 -H 1.00199783 6.04214955 24.29752892 T 2 0.02485700 -0.01910100 -0.01110500 0.02485700 -0.01910100 -0.01110500 -O 2.21448938 6.23763843 21.75433380 T 2 0.15719800 0.29281200 0.02041400 0.15719800 0.29281200 0.02041400 -C 1.95968001 9.91247331 21.73171170 T 2 0.03695800 -0.04060700 0.01208800 0.03695800 -0.04060700 0.01208800 -H 1.35641367 9.73855881 22.64494013 T 2 -0.01733700 0.05031100 0.03141700 -0.01733700 0.05031100 0.03141700 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.04790876 energy=-307.04790876 pbc="T T T" -Hf -1.10791542 5.16653961 17.77567584 T 1 0.00069000 0.00949200 -0.00692900 0.00069000 0.00949200 -0.00692900 -Hf -1.25885346 11.52417989 18.07779814 T 1 0.00326100 -0.00226700 0.00037300 0.00326100 -0.00226700 0.00037300 -Hf -1.53507454 8.33869530 17.93595007 T 1 -0.00769300 -0.00587500 -0.00282900 -0.00769300 -0.00587500 -0.00282900 -Hf 2.63907632 1.83288461 15.81436486 T 1 -0.00176700 -0.00083800 -0.00038400 -0.00176700 -0.00083800 -0.00038400 -Cu -0.03313231 2.94764806 15.87369319 T 1 0.00357700 0.00155900 0.00068100 0.00357700 0.00155900 0.00068100 -Cu 0.13606353 10.34633689 20.34463336 T 1 0.00399400 -0.00206100 -0.00226300 0.00399400 -0.00206100 -0.00226300 -Cu 5.23830502 6.41455027 20.39724521 T 1 -0.00047300 -0.00149500 0.00266300 -0.00047300 -0.00149500 0.00266300 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05779965 0.18729629 15.84294971 T 1 -0.00367900 -0.00454500 -0.01179200 -0.00367900 -0.00454500 -0.01179200 -Sn 1.26937608 3.48892901 18.13538639 T 1 -0.00302400 0.00020700 0.00567100 -0.00302400 0.00020700 0.00567100 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.75878151 5.13264967 20.05820142 T 1 -0.00972100 0.01379500 0.00644300 -0.00972100 0.01379500 0.00644300 -Hf 2.62027166 11.45687354 20.39894115 T 1 -0.00355700 -0.01025100 0.00323900 -0.00355700 -0.01025100 0.00323900 -Hf 3.10630638 8.11393115 21.20670050 T 1 -0.00403000 0.00231600 -0.01368000 -0.00403000 0.00231600 -0.01368000 -Hf 6.53622234 1.81505469 18.08986301 T 1 0.00267700 0.00082900 0.00069200 0.00267700 0.00082900 0.00069200 -Cu 3.89957914 2.97831708 18.12243702 T 1 0.00128800 -0.00172000 0.00119600 0.00128800 -0.00172000 0.00119600 -Cu 3.99479975 10.30966235 22.68380448 T 1 0.00555700 -0.00159100 0.00555100 0.00555700 -0.00159100 0.00555100 -Cu 1.23999348 6.45798522 18.16964554 T 1 -0.00001000 -0.00718300 -0.00337500 -0.00001000 -0.00718300 -0.00337500 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.91757350 0.22539213 18.07759159 T 1 0.00234100 0.00837600 -0.00468700 0.00234100 0.00837600 -0.00468700 -Sn 5.18911058 3.52199301 20.40338014 T 1 -0.00166900 -0.00190900 0.00018200 -0.00166900 -0.00190900 0.00018200 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.63512069 6.62183637 23.01678078 T 2 0.02304800 -0.00692600 -0.00448100 0.02304800 -0.00692600 -0.00448100 -C 1.51629114 6.96199221 23.98186679 T 2 0.00205500 -0.00473100 -0.00110700 0.00205500 -0.00473100 -0.00110700 -H 3.37127581 5.91519182 23.43725210 T 2 -0.00969100 0.01149900 -0.01519700 -0.00969100 0.01149900 -0.01519700 -H 3.70274716 7.73373511 23.00034574 T 2 -0.00836100 -0.01646700 -0.00276300 -0.00836100 -0.01646700 -0.00276300 -H 1.93473434 7.45153359 24.87753818 T 2 0.00254800 0.00346600 0.00228300 0.00254800 0.00346600 0.00228300 -H 0.77585324 7.64067761 23.53048910 T 2 -0.00926800 -0.00329500 0.00930100 -0.00926800 -0.00329500 0.00930100 -H 0.99061698 6.04395666 24.30342968 T 2 -0.00183600 -0.00710500 0.00678600 -0.00183600 -0.00710500 0.00678600 -O 2.17377290 6.16202180 21.75033694 T 2 0.01677700 0.00681800 0.00832400 0.01677700 0.00681800 0.00832400 -C 1.95038735 9.92406453 21.72536081 T 2 0.00510500 -0.01155300 -0.01434900 0.00510500 -0.01155300 -0.01434900 -H 1.35527520 9.72523018 22.64078680 T 2 -0.00254200 0.00093600 -0.00102200 -0.00254200 0.00093600 -0.00102200 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.29464858 energy=-307.29464858 pbc="T T T" -Hf -1.10970222 5.16423245 17.77354437 T 1 -0.00814700 -0.00639900 -0.00903200 -0.00814700 -0.00639900 -0.00903200 -Hf -1.25587679 11.52313599 18.07668949 T 1 0.00946800 -0.00135600 -0.00624300 0.00946800 -0.00135600 -0.00624300 -Hf -1.57087043 8.32783898 17.94690588 T 1 -0.17084000 -0.05709200 0.04799900 -0.17084000 -0.05709200 0.04799900 -Hf 2.63838789 1.83284984 15.81494322 T 1 -0.00641800 -0.00516800 0.00312700 -0.00641800 -0.00516800 0.00312700 -Cu -0.03338183 2.94615814 15.87234423 T 1 -0.00136700 0.00264100 -0.00364800 -0.00136700 0.00264100 -0.00364800 -Cu 0.13758867 10.34466954 20.34614888 T 1 0.00265600 -0.01386300 0.00288100 0.00265600 -0.01386300 0.00288100 -Cu 5.23775296 6.41190804 20.39142526 T 1 -0.01248600 -0.00850300 -0.02161700 -0.01248600 -0.00850300 -0.02161700 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.05876048 0.19070262 15.84293811 T 1 0.00539100 0.01270000 -0.00894900 0.00539100 0.01270000 -0.00894900 -Sn 1.26738491 3.48650576 18.13048909 T 1 -0.00318900 -0.00432200 -0.01151700 -0.00318900 -0.00432200 -0.01151700 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.75125505 5.12633122 20.06010132 T 1 -0.04496400 -0.02766100 0.01089700 -0.04496400 -0.02766100 0.01089700 -Hf 2.62164871 11.44722976 20.40207061 T 1 0.01607100 -0.03971200 0.00354300 0.01607100 -0.03971200 0.00354300 -Hf 3.10377811 8.07348980 21.27669055 T 1 -0.00802600 -0.17117100 0.31093900 -0.00802600 -0.17117100 0.31093900 -Hf 6.53641795 1.81488646 18.09045434 T 1 -0.00098100 -0.00312000 0.00301000 -0.00098100 -0.00312000 0.00301000 -Cu 3.89954103 2.97576109 18.12144590 T 1 0.00118800 -0.01594300 -0.00367500 0.00118800 -0.01594300 -0.00367500 -Cu 3.98830434 10.32836615 22.68818290 T 1 -0.02715200 0.07222500 0.00829800 -0.02715200 0.07222500 0.00829800 -Cu 1.23982187 6.45443811 18.16347983 T 1 0.00066900 -0.01865600 -0.02975500 0.00066900 -0.01865600 -0.02975500 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.91792450 0.22323299 18.07721899 T 1 0.00268000 0.00107900 -0.00596000 0.00268000 0.00107900 -0.00596000 -Sn 5.19023041 3.52153006 20.40191387 T 1 0.00366400 -0.00900300 -0.00445900 0.00366400 -0.00900300 -0.00445900 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.59705564 6.60832816 22.99033002 T 2 -0.19013000 -0.08944900 -0.12020800 -0.19013000 -0.08944900 -0.12020800 -C 1.49966308 6.95131969 23.97414795 T 2 -0.07455100 -0.04952200 -0.02757300 -0.07455100 -0.04952200 -0.02757300 -H 3.36078250 5.93335060 23.41724647 T 2 -0.03438000 0.07777600 -0.10556200 -0.03438000 0.07777600 -0.10556200 -H 3.91865327 7.89272312 22.99100907 T 2 1.01076200 0.75025200 -0.04461900 1.01076200 0.75025200 -0.04461900 -H 1.93830197 7.44156662 24.86302376 T 2 -0.00027000 -0.03585900 -0.08283300 -0.00027000 -0.03585900 -0.08283300 -H 0.76016836 7.63993047 23.53542844 T 2 -0.07861500 -0.02538000 0.04839500 -0.07861500 -0.02538000 0.04839500 -H 0.97268662 6.03883769 24.31250813 T 2 -0.07232800 0.00510800 0.04097500 -0.07232800 0.00510800 0.04097500 -O 2.13724477 6.10889951 21.73045395 T 2 -0.19178500 -0.25423400 -0.08432500 -0.19178500 -0.25423400 -0.08432500 -C 1.94907208 9.92554088 21.72634638 T 2 0.00782000 -0.01238400 -0.02520100 0.00782000 -0.01238400 -0.02520100 -H 1.35560415 9.71750547 22.64004773 T 2 -0.01138400 -0.02984200 0.02185100 -0.01138400 -0.02984200 0.02185100 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.6951588 energy=-307.6951588 pbc="T T T" -Hf -1.11200088 5.16241100 17.77248317 T 1 -0.01539900 -0.01174800 -0.01779200 -0.01539900 -0.01174800 -0.01779200 -Hf -1.25387617 11.52331216 18.07603880 T 1 0.00513200 0.00162200 -0.00055200 0.00513200 0.00162200 -0.00055200 -Hf -1.59075318 8.31915933 17.95299762 T 1 -0.09876600 -0.02626400 0.02750200 -0.09876600 -0.02626400 0.02750200 -Hf 2.63802927 1.83215434 15.81435681 T 1 0.00602300 -0.00140900 0.00442900 0.00602300 -0.00140900 0.00442900 -Cu -0.03426128 2.94636214 15.86959085 T 1 -0.00028700 0.00210400 -0.00020000 -0.00028700 0.00210400 -0.00020000 -Cu 0.13980509 10.34343846 20.34944365 T 1 0.00041400 -0.02026900 0.00273600 0.00041400 -0.02026900 0.00273600 -Cu 5.23437056 6.40972498 20.38796176 T 1 -0.01592600 -0.01546100 -0.01764900 -0.01592600 -0.01546100 -0.01764900 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.06014581 0.19470855 15.84285796 T 1 0.00314700 0.02693800 -0.01569500 0.00314700 0.02693800 -0.01569500 -Sn 1.26494934 3.48358128 18.12640242 T 1 0.00189100 -0.01403600 -0.01678900 0.00189100 -0.01403600 -0.01678900 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.74475687 5.11739924 20.05799836 T 1 -0.03296700 -0.06189800 0.00634800 -0.03296700 -0.06189800 0.00634800 -Hf 2.62310380 11.43917497 20.40350964 T 1 0.01196300 -0.04554000 0.01524900 0.01196300 -0.04554000 0.01524900 -Hf 3.10583188 8.04345423 21.32629156 T 1 -0.01213700 -0.16600900 0.27921400 -0.01213700 -0.16600900 0.27921400 -Hf 6.53662308 1.81356228 18.09110265 T 1 -0.00573400 -0.00332200 -0.00797100 -0.00573400 -0.00332200 -0.00797100 -Cu 3.90075697 2.97404476 18.11975697 T 1 -0.00395300 -0.02072700 -0.00523900 -0.00395300 -0.02072700 -0.00523900 -Cu 3.98152387 10.35095983 22.68874782 T 1 -0.02990200 0.11606700 0.00134200 -0.02990200 0.11606700 0.00134200 -Cu 1.24001778 6.45189904 18.15574534 T 1 0.00738100 -0.02531800 -0.03327600 0.00738100 -0.02531800 -0.03327600 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.91933679 0.22278081 18.07687759 T 1 0.00205800 -0.00599900 -0.00292800 0.00205800 -0.00599900 -0.00292800 -Sn 5.19157952 3.51968349 20.40092202 T 1 -0.00801100 -0.01385400 -0.01496000 -0.00801100 -0.01385400 -0.01496000 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.56802188 6.60476665 22.97502380 T 2 -0.12525300 -0.03169700 -0.06254400 -0.12525300 -0.03169700 -0.06254400 -C 1.47979340 6.93979345 23.97036541 T 2 -0.09345000 -0.06149600 -0.02575200 -0.09345000 -0.06149600 -0.02575200 -H 3.34737428 5.94560084 23.39753234 T 2 -0.05222500 0.06077700 -0.09409900 -0.05222500 0.06077700 -0.09409900 -H 4.12025835 8.03948587 22.96678549 T 2 0.99630700 0.74565800 -0.10143700 0.99630700 0.74565800 -0.10143700 -H 1.93450750 7.43657692 24.84831956 T 2 -0.00562000 -0.06398200 -0.07885200 -0.00562000 -0.06398200 -0.07885200 -H 0.73788422 7.63337037 23.54483017 T 2 -0.11896300 -0.01622200 0.02949800 -0.11896300 -0.01622200 0.02949800 -H 0.95093899 6.03506177 24.32416473 T 2 -0.08151000 -0.02625300 0.05667800 -0.08151000 -0.02625300 0.05667800 -O 2.10449436 6.07318612 21.71349714 T 2 -0.17431000 -0.17513900 -0.06847800 -0.17431000 -0.17513900 -0.06847800 -C 1.95161862 9.92028728 21.73077855 T 2 0.03253800 -0.04086300 0.00651400 0.03253800 -0.04086300 0.00651400 -H 1.35683918 9.71146721 22.64449670 T 2 -0.00421900 -0.03209700 0.00745000 -0.00421900 -0.03209700 0.00745000 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-307.52955457 energy=-307.52955457 pbc="T T T" -Hf -1.13696788 5.18660072 17.79850935 T 1 -0.00254400 0.00132700 0.00600800 -0.00254400 0.00132700 0.00600800 -Hf -1.26480048 11.54614572 18.06331977 T 1 -0.00168900 0.00280000 -0.00218400 -0.00168900 0.00280000 -0.00218400 -Hf -1.59374855 8.34394478 17.91489102 T 1 -0.00225300 0.00553900 -0.00838900 -0.00225300 0.00553900 -0.00838900 -Hf 2.62966538 1.85343381 15.82529458 T 1 -0.00129100 0.00266300 0.00252100 -0.00129100 0.00266300 0.00252100 -Cu -0.00745299 3.00462932 15.92153756 T 1 0.00880100 0.00855700 0.01073200 0.00880100 0.00855700 0.01073200 -Cu 0.15245961 10.39798746 20.33446975 T 1 0.01501600 0.00827900 -0.00522600 0.01501600 0.00827900 -0.00522600 -Cu 5.21538613 6.41061117 20.38468944 T 1 -0.00041700 -0.00399200 -0.00030300 -0.00041700 -0.00399200 -0.00030300 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.06751962 0.22214065 15.86371013 T 1 -0.00187100 0.00240200 0.00550600 -0.00187100 0.00240200 0.00550600 -Sn 1.30820898 3.60953206 18.21215480 T 1 0.00673900 0.00811900 0.01350900 0.00673900 0.00811900 0.01350900 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.70156462 5.12762211 20.43883092 T 1 -0.00899600 0.01251500 0.08470100 -0.00899600 0.01251500 0.08470100 -Hf 2.63699264 11.55665912 20.39371230 T 1 -0.00188600 0.01058000 0.00643800 -0.00188600 0.01058000 0.00643800 -Hf 2.96317793 8.33581436 20.75199546 T 1 -0.01619200 0.06463200 -0.12246600 -0.01619200 0.06463200 -0.12246600 -Hf 6.54370840 1.85034171 18.10693448 T 1 0.00054700 0.00812900 0.00259500 0.00054700 0.00812900 0.00259500 -Cu 3.90497996 3.01659438 18.12787171 T 1 -0.00073000 0.00576200 0.00467000 -0.00073000 0.00576200 0.00467000 -Cu 3.93010493 10.30469061 22.63744494 T 1 -0.00952000 -0.01231000 -0.01488000 -0.00952000 -0.01231000 -0.01488000 -Cu 1.25381006 6.48212040 18.21979345 T 1 0.00486100 -0.00713000 0.00749200 0.00486100 -0.00713000 0.00749200 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.90337136 0.25765589 18.07087678 T 1 -0.00541200 0.00576500 0.00734500 -0.00541200 0.00576500 0.00734500 -Sn 5.20283051 3.53171757 20.40300460 T 1 0.00995500 -0.00381800 -0.00412500 0.00995500 -0.00381800 -0.00412500 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -C 2.28525352 5.73206318 22.65849108 T 2 -0.05578800 -0.17635800 -0.03385200 -0.05578800 -0.17635800 -0.03385200 -C 1.30862772 6.11582962 23.77962009 T 2 -0.03151700 -0.15424200 -0.03986600 -0.03151700 -0.15424200 -0.03986600 -H 3.32386855 5.79374973 23.06456779 T 2 -0.00849300 -0.03070000 -0.08005900 -0.00849300 -0.03070000 -0.08005900 -H 4.17892330 8.46330767 22.65814622 T 2 -0.00390700 0.09309200 -0.06900400 -0.00390700 0.09309200 -0.06900400 -H 1.77392048 6.86821162 24.45500563 T 2 -0.04257200 -0.13406500 -0.09991600 -0.04257200 -0.13406500 -0.09991600 -H 0.40984824 6.59904541 23.35850057 T 2 -0.06159400 -0.21523000 -0.02346400 -0.06159400 -0.21523000 -0.02346400 -H 0.99361109 5.26463173 24.39958469 T 2 0.00415400 -0.15027400 0.00854000 0.00415400 -0.15027400 0.00854000 -O 2.16214988 6.76672754 21.64510520 T 2 0.01900800 0.10663100 -0.00896600 0.01900800 0.10663100 -0.00896600 -C 1.89958417 10.03803012 21.67494622 T 2 0.00814900 0.01705700 -0.01994500 0.00814900 0.01705700 -0.01994500 -H 1.34210742 9.67160845 22.56028353 T 2 -0.00536800 -0.00450500 -0.00822200 -0.00536800 -0.00450500 -0.00822200 -58 -Lattice="7.835806846618652 5.540308570905594e-16 4.52400541305542 -3.917903423309326 12.892705917358398 2.26200270652771 -0.0 4.432246856724475e-15 36.19204330444336" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-307.87905011 energy=-307.87905011 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-307.88354346 pbc="T T T" -Hf -1.13145994 5.20525038 17.78465840 T 1 0.01189700 -0.02061100 -0.00989300 0.01189700 -0.02061100 -0.00989300 0.00000000 -Hf -1.29046839 11.54845200 18.06956426 T 1 0.00752700 0.00144300 -0.00216200 0.00752700 0.00144300 -0.00216200 0.00000000 -Hf -1.24797326 8.37934609 17.97990033 T 1 -0.00110000 -0.01189900 0.01933400 -0.00110000 -0.01189900 0.01933400 0.00000000 -Hf 2.62332991 1.85183673 15.80488775 T 1 -0.00531500 0.01769200 0.00232000 -0.00531500 0.01769200 0.00232000 0.00000000 -Cu -0.03980774 3.02181101 15.88405514 T 1 0.00067100 0.02183000 -0.00312500 0.00067100 0.02183000 -0.00312500 0.00000000 -Cu -0.01236070 10.33532496 20.24841052 T 1 0.00136500 0.00082300 0.02527900 0.00136500 0.00082300 0.02527900 0.00000000 -Cu 5.15416097 6.60687793 20.49647204 T 1 -0.00611400 -0.00007900 -0.00498700 -0.00611400 -0.00007900 -0.00498700 0.00000000 -Cu -2.57056496 12.82573240 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.05030500 0.01756000 -0.04029600 0.00000000 -Sn 0.04137077 6.75788228 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.19780000 0.31504900 -0.37723000 0.00000000 -Sn 0.03685871 0.25306950 15.84481405 T 1 0.00664700 -0.01226200 -0.01299500 0.00664700 -0.01226200 -0.01299500 0.00000000 -Sn 1.28007908 3.57911694 18.13381686 T 1 -0.00448700 -0.00287300 -0.00543000 -0.00448700 -0.00287300 -0.00543000 0.00000000 -Sn -2.57056496 9.98105876 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.05752800 -0.10861700 -0.21005700 0.00000000 -Hf -1.26459710 5.10455315 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.20204900 0.03011900 0.38561700 0.00000000 -Hf -1.26459710 11.55090635 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.15481700 0.26122300 -0.21431800 0.00000000 -Hf -1.26459710 8.32772987 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.22355500 0.16134900 -0.20800100 0.00000000 -Hf 2.65330633 1.88137738 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.38381100 -0.35227800 0.57663400 0.00000000 -Cu 0.04137077 3.15620230 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.17907100 -0.43610800 -0.30753600 0.00000000 -Cu 0.04137077 9.60255544 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.10607900 0.00058300 0.18360700 0.00000000 -Cu 5.26524188 6.37937896 15.76071414 F 0 0.00000000 0.00000000 0.00000000 -0.09541800 -0.00534000 0.15860500 0.00000000 -Cu -2.57056496 12.82573240 11.23670873 F 0 0.00000000 0.00000000 0.00000000 -0.13655500 -0.21791400 0.23571500 0.00000000 -Sn 0.04137077 6.75788228 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.17477000 -0.09816900 -0.36774500 0.00000000 -Sn 0.04137065 0.31152932 11.23670706 F 0 0.00000000 0.00000000 0.00000000 -0.02486700 0.22064500 0.07297300 0.00000000 -Sn 1.34733846 3.53470556 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.05619500 0.22878900 0.00333100 0.00000000 -Sn -2.57056496 9.98105876 11.23670873 F 0 0.00000000 0.00000000 0.00000000 0.13432100 -0.03518500 -0.23975900 0.00000000 -Hf 2.69098161 5.16143157 20.17544193 T 1 -0.00009500 -0.01667500 0.00091700 -0.00009500 -0.01667500 0.00091700 0.00000000 -Hf 2.60195509 11.55448646 20.38831687 T 1 -0.00661900 0.00698100 -0.00075200 -0.00661900 0.00698100 -0.00075200 0.00000000 -Hf 2.59172490 8.31151404 20.41117005 T 1 -0.01035700 -0.00178500 -0.01656200 -0.01035700 -0.00178500 -0.01656200 0.00000000 -Hf 6.53187399 1.83348729 18.09537782 T 1 -0.00217300 0.01830200 -0.00517900 -0.00217300 0.01830200 -0.00517900 0.00000000 -Cu 3.89300128 3.01732434 18.12967398 T 1 0.01148600 0.00989000 -0.00323000 0.01148600 0.00989000 -0.00323000 0.00000000 -Cu 4.05271621 10.33226254 22.60246501 T 1 0.00428000 -0.00812700 0.00764200 0.00428000 -0.00812700 0.00764200 0.00000000 -Cu 1.21855508 6.62078189 18.22211818 T 1 -0.00935900 0.00479600 0.00092900 -0.00935900 0.00479600 0.00092900 0.00000000 -Cu 1.34733846 12.82573240 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.08353700 0.00203400 0.00471300 0.00000000 -Sn 3.95927431 6.75788228 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.12475800 0.31458100 0.22886500 0.00000000 -Sn 3.89678951 0.25591109 18.06075279 T 1 -0.01214800 0.00421700 -0.00136900 -0.01214800 0.00421700 -0.00136900 0.00000000 -Sn 5.18235571 3.59498888 20.40082304 T 1 0.00197200 -0.00843000 0.00575100 0.00197200 -0.00843000 0.00575100 0.00000000 -Sn 1.34733846 9.98105876 18.02271566 F 0 0.00000000 0.00000000 0.00000000 0.21103800 -0.12513600 -0.06155200 0.00000000 -Hf 2.65330651 5.10455315 15.76071271 F 0 0.00000000 0.00000000 0.00000000 -0.24150200 0.09912100 0.37005700 0.00000000 -Hf 2.65330651 11.55090635 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.11235100 0.25608000 -0.24416200 0.00000000 -Hf 2.65330651 8.32772987 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.06325300 0.17912600 -0.29695100 0.00000000 -Hf 6.57120993 1.88137738 13.49871000 F 0 0.00000000 0.00000000 0.00000000 -0.30971200 -0.35015600 0.61038000 0.00000000 -Cu 3.95927431 3.15620230 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.19085300 -0.42183600 -0.32707900 0.00000000 -Cu 3.95927431 9.60255544 18.02271566 F 0 0.00000000 0.00000000 0.00000000 -0.14318300 -0.07752600 0.23882800 0.00000000 -Cu 1.34733846 6.37937896 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.11831200 0.04808100 0.20128400 0.00000000 -Cu 1.34733846 12.82573240 13.49870977 F 0 0.00000000 0.00000000 0.00000000 -0.13389300 -0.19630900 0.23141700 0.00000000 -Sn 3.95927431 6.75788228 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.24857000 -0.10841600 -0.34553900 0.00000000 -Sn 3.95927419 0.31152932 13.49871000 F 0 0.00000000 0.00000000 0.00000000 0.04267700 0.21011800 -0.03010000 0.00000000 -Sn 5.26524212 3.53470556 15.76071271 F 0 0.00000000 0.00000000 0.00000000 0.00474400 0.24013600 0.03857400 0.00000000 -Sn 1.34733846 9.98105876 13.49870977 F 0 0.00000000 0.00000000 0.00000000 0.14696800 -0.05658500 -0.25652300 0.00000000 -C 1.57653775 5.50844275 22.09180313 T 2 0.00742900 0.01200500 -0.00148900 0.00742900 0.01200500 -0.00148900 0.00000000 -C 0.08046489 5.41018981 22.34402956 T 2 -0.00455800 -0.01769800 0.00240800 -0.00455800 -0.01769800 0.00240800 0.00000000 -H 2.16478210 5.36865363 23.01903787 T 2 0.00325100 -0.01456900 -0.00132900 0.00325100 -0.01456900 -0.00132900 0.00000000 -H 1.42324695 9.08448704 22.37527305 T 2 -0.01234500 0.02246100 0.01184600 -0.01234500 0.02246100 0.01184600 0.00000000 -H -0.27289886 6.17559208 23.06339393 T 2 0.00251500 -0.00076700 0.01155100 0.00251500 -0.00076700 0.01155100 0.00000000 -H -0.50647241 5.52325507 21.41704421 T 2 0.01155300 0.01803400 -0.02035300 0.01155300 0.01803400 -0.02035300 0.00000000 -H -0.15008905 4.41881255 22.76893111 T 2 0.01444500 -0.03350100 0.00791700 0.01444500 -0.03350100 0.00791700 0.00000000 -O 1.96049145 6.78364402 21.51652117 T 2 0.00895300 0.00639500 -0.00729600 0.00895300 0.00639500 -0.00729600 0.00000000 -C 1.77259632 9.94754247 21.77007392 T 2 -0.01276900 -0.00456600 0.01425200 -0.01276900 -0.00456600 0.01425200 0.00000000 -H 1.46502422 10.81541878 22.40124326 T 2 0.00929500 0.01395500 -0.02774400 0.00929500 0.01395500 -0.02774400 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz deleted file mode 100644 index c1f6cc131..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_567_3215_0_111-0.xyz +++ /dev/null @@ -1,1030 +0,0 @@ -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-319.61989889 energy=-319.61989889 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-319.61355252 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00411100 0.02754700 0.03978500 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03039600 0.01589900 -0.53475300 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01254800 0.01934300 -0.13632300 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01814400 0.01763100 0.07807700 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01865000 -0.00900600 0.11064400 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00147300 0.00948500 0.02592000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01753800 -0.03093400 0.06665100 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00321300 0.02198100 0.14627500 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00269200 0.01287300 0.02141100 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01669600 0.01483700 0.06960400 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.02196000 -0.01929200 0.15126100 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00655600 -0.01311900 0.06062700 0.00000000 -Ga 9.72916798 8.19803335 18.03311996 T 1 -0.00705800 -0.00081900 0.00686700 -0.00705800 -0.00081900 0.00686700 0.00000000 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00400600 0.00571800 -0.07290300 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.03541400 -0.04003500 -0.09083300 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00742900 0.01987900 -0.01853800 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.13198100 -0.09277600 -0.00400300 0.00000000 -Cu 5.68844012 1.28001791 17.85441707 T 1 0.00456200 -0.00239100 0.00343300 0.00456200 -0.00239100 0.00343300 0.00000000 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00877900 -0.04506400 -0.00171200 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.02353300 0.04391700 -0.07474000 0.00000000 -Cu 9.81299050 3.55858509 17.78828406 T 1 0.00589900 0.00816900 -0.00100900 0.00589900 0.00816900 -0.00100900 0.00000000 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01596700 0.01165000 0.00150900 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.00054800 0.01636300 -0.06755900 0.00000000 -Cu 8.34055043 1.33226025 17.81692862 T 1 0.00874700 -0.00697600 0.00472400 0.00874700 -0.00697600 0.00472400 0.00000000 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01775400 0.01953200 0.02928900 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00666100 0.00704500 -0.56674600 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01509500 0.00624400 -0.14516000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02898800 0.00463500 0.07297600 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01247100 -0.01314400 0.14052200 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01022900 -0.01430000 0.01663400 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00328800 -0.03495200 0.08603200 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00156700 0.03127600 0.13370200 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00978200 -0.00549100 0.02016400 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01720800 0.00225600 0.08258100 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.02373700 -0.01227600 0.12684000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01019700 -0.00606800 0.02242200 0.00000000 -Ga 6.90487174 3.46427346 18.17174292 T 1 0.01431400 0.01287200 0.01459700 0.01431400 0.01287200 0.01459700 0.00000000 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01749400 0.00436800 -0.05647600 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.01917700 0.07784100 -0.05229300 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.03362300 0.00133200 0.01979700 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.14891700 0.01059400 -0.11405700 0.00000000 -Cu 8.49018177 5.88475342 17.86587369 T 1 -0.00048600 -0.00385400 0.00463700 -0.00048600 -0.00385400 0.00463700 0.00000000 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00183600 -0.03369700 0.00854200 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.07704100 0.01734500 0.08649700 0.00000000 -Cu 12.30729285 8.20129270 17.85129025 T 1 0.01588800 0.00067700 -0.00102900 0.01588800 0.00067700 -0.00102900 0.00000000 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.02425200 0.01652800 0.01505200 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.12359900 -0.06495400 0.20499800 0.00000000 -Cu 11.05495157 5.88690680 17.83807195 T 1 0.01118900 -0.00649900 0.00194300 0.01118900 -0.00649900 0.00194300 0.00000000 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00787500 0.01575100 0.02941500 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01281800 0.00473500 -0.55968000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00387100 0.01023500 -0.14691900 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02218700 0.00943500 0.08993700 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.02392500 -0.01620700 0.12736500 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00627300 -0.00998600 0.02842500 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00182400 -0.03258800 0.08008900 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00258200 0.01847400 0.12379200 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00637700 0.00902600 0.03624700 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03240400 0.00938200 0.07891800 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01292500 -0.01766300 0.14779800 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01396500 -0.01928600 0.00027500 0.00000000 -Ga 14.71133902 8.34219858 18.45461744 T 1 -0.01575000 0.02291300 0.00082800 -0.01575000 0.02291300 0.00082800 0.00000000 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00448700 0.00580800 -0.09508400 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.00713100 -0.00820000 0.00564900 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.02542300 -0.00323200 -0.03318100 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.04591100 -0.08445400 0.06286100 0.00000000 -Cu 11.02444821 1.31781111 17.78344432 T 1 0.00161900 0.00406700 0.00533000 0.00161900 0.00406700 0.00533000 0.00000000 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.02315800 -0.02367900 0.03432200 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.05115000 0.10623200 -0.14266600 0.00000000 -Cu 4.37629659 3.63134559 17.83605711 T 1 -0.00568300 0.00192100 0.00016700 -0.00568300 0.00192100 0.00016700 0.00000000 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.03549600 0.02948900 0.09133300 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.08756400 -0.11296100 0.09058300 0.00000000 -Cu 3.06156009 1.30496103 17.82911219 T 1 0.00314500 -0.00282700 0.00021200 0.00314500 -0.00282700 0.00021200 0.00000000 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00426900 0.02080000 0.04783600 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00390200 0.00465300 -0.56010600 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00544900 0.00292000 -0.14083300 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02084900 0.01132400 0.08133300 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.02090300 -0.02510600 0.13244900 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01252900 0.00046700 0.03312600 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00894700 -0.04074400 0.06423200 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00202700 0.02179000 0.14401100 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01047100 0.00160500 0.03265600 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.02531500 0.00806600 0.08124400 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01603200 -0.01569800 0.12778400 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00162900 -0.00429700 0.02708700 0.00000000 -Ga 12.38222475 3.59524470 18.09843135 T 1 -0.00283900 -0.00134600 0.00578900 -0.00283900 -0.00134600 0.00578900 0.00000000 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00260700 -0.00584700 -0.08967500 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.09908300 -0.03053500 -0.01787100 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.02743000 0.00766600 0.02117300 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.13577200 0.11238500 0.19490200 0.00000000 -Cu 13.62062823 5.89303018 17.78656487 T 1 -0.00772100 -0.00274700 0.00783900 -0.00772100 -0.00274700 0.00783900 0.00000000 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01444600 -0.00224400 -0.02652800 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.05502100 0.15417600 -0.05790600 0.00000000 -Cu 7.10298709 8.14104564 17.86113742 T 1 0.00490600 -0.00150800 0.00988800 0.00490600 -0.00150800 0.00988800 0.00000000 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01210400 -0.03021000 -0.02558500 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.09172200 -0.09343300 -0.12418000 0.00000000 -Cu 5.70797738 5.95568709 17.79834108 T 1 0.01123500 0.00167700 0.00362600 0.01123500 0.00167700 0.00362600 0.00000000 -O 7.94155773 4.58490114 19.45657306 T 2 0.00252800 0.01197100 -0.00224000 0.00252800 0.01197100 -0.00224000 0.00000000 -H 7.39804200 5.07258241 20.10714303 T 2 -0.00020200 0.00656300 0.01208000 -0.00020200 0.00656300 0.01208000 0.00000000 -C 5.70586221 7.45254984 19.34228585 T 2 0.03182000 -0.02728100 0.02151900 0.03182000 -0.02728100 0.02151900 0.00000000 -H 5.43465373 6.61029391 20.00975141 T 2 0.00038100 0.02419800 0.01008600 0.00038100 0.02419800 0.01008600 0.00000000 -H 6.30763235 8.15194715 19.95958820 T 2 0.00951100 -0.02784000 -0.00563600 0.00951100 -0.02784000 -0.00563600 0.00000000 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-319.53933046 energy=-319.53933046 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.75197225 8.19793966 18.06581917 T 1 0.01793400 -0.00222400 -0.00661200 0.01793400 -0.00222400 -0.00661200 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.72025505 1.26592605 17.85415778 T 1 0.01792700 -0.01751200 -0.00388400 0.01792700 -0.01751200 -0.00388400 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.75984561 3.56552503 17.79642255 T 1 0.00565500 -0.01538900 -0.00182300 0.00565500 -0.01538900 -0.00182300 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.42588577 1.22176755 17.87594979 T 1 0.04693300 -0.07795500 0.02347800 0.04693300 -0.07795500 0.02347800 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.48520321 5.95939684 17.88520241 T 1 0.00931900 -0.00723400 0.01442200 0.00931900 -0.00723400 0.01442200 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.39239294 8.18633460 17.84982287 T 1 0.07626200 -0.01884700 0.02537700 0.07626200 -0.01884700 0.02537700 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.05676080 5.88692596 17.83153787 T 1 0.00805200 -0.00932300 0.00372300 0.00805200 -0.00932300 0.00372300 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 15.04267095 8.11868557 18.62024021 T 1 0.12781900 -0.12576900 0.74443000 0.12781900 -0.12576900 0.74443000 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02282281 1.28264013 17.86030676 T 1 -0.00685800 -0.03895300 0.00387900 -0.00685800 -0.03895300 0.00387900 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.35374054 3.57524550 17.79948600 T 1 0.00415700 -0.01881400 -0.00058600 0.00415700 -0.01881400 -0.00058600 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.07190098 1.30309473 17.86255091 T 1 -0.00213200 -0.01022200 -0.00203900 -0.00213200 -0.01022200 -0.00203900 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34794003 3.59260555 18.09453510 T 1 0.00739500 -0.01335700 0.00027800 0.00739500 -0.01335700 0.00027800 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.65842466 5.89854842 17.82308727 T 1 0.03607300 0.00861200 -0.01346700 0.03607300 0.00861200 -0.01346700 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.05087150 8.25252112 17.79885322 T 1 0.01145300 -0.00264600 -0.03984700 0.01145300 -0.00264600 -0.03984700 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.65049470 5.93668753 17.94006177 T 1 0.02879200 -0.06123000 -0.10527600 0.02879200 -0.06123000 -0.10527600 -O 7.11046028 5.07620557 18.98654869 T 2 0.00378600 -0.00722200 -0.00284700 0.00378600 -0.00722200 -0.00284700 -H 5.54959649 6.72936730 21.44760832 T 2 -0.13269800 0.01062400 -0.82425000 -0.13269800 0.01062400 -0.82425000 -C 5.10375771 7.63182833 20.97605346 T 2 -0.17447400 0.16748300 -0.57710200 -0.17447400 0.16748300 -0.57710200 -H 4.07769332 7.77978483 21.33345613 T 2 -0.05401000 0.20089500 0.10862800 -0.05401000 0.20089500 0.10862800 -H 5.76567526 8.49412978 21.12686535 T 2 -0.13162900 0.16158900 0.00545900 -0.13162900 0.16158900 0.00545900 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.9515222 energy=-318.9515222 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.74073761 8.20264144 18.06904174 T 1 0.00957400 -0.00536800 -0.00146700 0.00957400 -0.00536800 -0.00146700 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.71282514 1.27314853 17.85487642 T 1 0.00402700 -0.00724500 -0.00075000 0.00402700 -0.00724500 -0.00075000 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.75432087 3.57168128 17.79732457 T 1 0.00180400 -0.00522400 0.00237900 0.00180400 -0.00522400 0.00237900 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.40230200 1.25664272 17.86414572 T 1 0.01530200 -0.02582000 0.00546300 0.01530200 -0.02582000 0.00546300 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.04985478 3.33666504 18.28246650 T 1 0.00224900 0.01176800 0.00715300 0.00224900 0.01176800 0.00715300 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.48095261 5.96272864 17.88711902 T 1 -0.00515600 -0.00623000 0.01367400 -0.00515600 -0.00623000 0.01367400 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.36052300 8.19317970 17.83882718 T 1 0.02736900 -0.00829200 0.00343600 0.02736900 -0.00829200 0.00343600 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.05089968 5.88801488 17.83143950 T 1 0.00797800 -0.00394300 0.00304500 0.00797800 -0.00394300 0.00304500 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.98216659 8.17473634 18.26469019 T 1 0.01585300 -0.02041200 0.16843000 0.01585300 -0.02041200 0.16843000 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02555011 1.30030049 17.85807756 T 1 -0.00400100 -0.01168600 -0.00085900 -0.00400100 -0.01168600 -0.00085900 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.35330670 3.57828372 17.80032049 T 1 0.00064200 -0.00636600 -0.00043000 0.00064200 -0.00636600 -0.00043000 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06955864 1.30659286 17.86159884 T 1 -0.00223400 -0.00775100 -0.00039500 -0.00223400 -0.00775100 -0.00039500 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34451767 3.59617598 18.09632214 T 1 -0.00266200 -0.00671800 -0.00003300 -0.00266200 -0.00671800 -0.00003300 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64958117 5.89181988 17.83067135 T 1 0.00986400 -0.00171300 -0.00579600 0.00986400 -0.00171300 -0.00579600 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04709255 8.25542996 17.81449797 T 1 0.00641900 0.00067400 -0.00855000 0.00641900 0.00067400 -0.00855000 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.63630946 5.96512982 17.98455470 T 1 -0.00140700 0.01011500 0.01795300 -0.00140700 0.01011500 0.01795300 -O 7.10592140 5.08536502 18.99570251 T 2 0.02966900 -0.02357900 -0.01697400 0.02966900 -0.02357900 -0.01697400 -H 5.60916443 6.72572190 21.82772824 T 2 0.00141500 -0.11715600 -0.46678400 0.00141500 -0.11715600 -0.46678400 -C 5.19043853 7.55579507 21.24364874 T 2 -0.01845500 0.01028200 -0.23839800 -0.01845500 0.01028200 -0.23839800 -H 4.10945938 7.68244983 21.28319693 T 2 -0.06613800 0.15444400 0.03395200 -0.06613800 0.15444400 0.03395200 -H 5.83147780 8.42661440 21.11457791 T 2 -0.06579000 0.14960500 0.01179800 -0.06579000 0.14960500 0.01179800 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.70242924 energy=-318.70242924 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.73222770 8.20670840 18.07065982 T 1 0.00675500 -0.00334400 -0.00056400 0.00675500 -0.00334400 -0.00056400 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70858470 1.27942864 17.85682772 T 1 0.00226500 -0.00439900 -0.00287100 0.00226500 -0.00439900 -0.00287100 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.74945961 3.57529694 17.79900602 T 1 0.00930200 -0.00118800 -0.00281500 0.00930200 -0.00118800 -0.00281500 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.39170841 1.27299594 17.86089526 T 1 0.00640700 -0.01030500 -0.00051100 0.00640700 -0.01030500 -0.00051100 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.04675518 3.34747435 18.28707006 T 1 0.00322900 -0.01317700 -0.01371900 0.00322900 -0.01317700 -0.01371900 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.47449329 5.96375318 17.88988864 T 1 0.00055400 -0.00380100 -0.00129700 0.00055400 -0.00380100 -0.00129700 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.34537206 8.19700585 17.83744059 T 1 0.00331300 -0.00175900 -0.00213700 0.00331300 -0.00175900 -0.00213700 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.04593427 5.89158270 17.83240888 T 1 0.00662900 -0.00338100 -0.00050900 0.00662900 -0.00338100 -0.00050900 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.96568890 8.19805093 18.10282510 T 1 -0.00172900 -0.00077100 0.03334000 -0.00172900 -0.00077100 0.03334000 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02649199 1.30857305 17.85976415 T 1 0.00368100 -0.00327200 -0.00375400 0.00368100 -0.00327200 -0.00375400 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.35029068 3.58043675 17.79992157 T 1 0.00355400 0.00055300 -0.00090200 0.00355400 0.00055300 -0.00090200 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06645583 1.30972424 17.86265634 T 1 0.00283600 0.00007400 0.00104800 0.00283600 0.00007400 0.00104800 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34269941 3.60170686 18.09589739 T 1 -0.00866900 -0.00250100 0.00446600 -0.00866900 -0.00250100 0.00446600 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64449475 5.89392622 17.83399950 T 1 0.00356100 -0.00683700 -0.00310400 0.00356100 -0.00683700 -0.00310400 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04768296 8.26110026 17.81417260 T 1 0.00248200 -0.00274900 -0.00526700 0.00248200 -0.00274900 -0.00526700 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.63247449 5.97004022 17.95460868 T 1 -0.00933600 0.00628900 0.04434200 -0.00933600 0.00628900 0.04434200 -O 7.08727718 5.09992289 18.99401472 T 2 0.01436000 -0.01097100 -0.00079300 0.01436000 -0.01097100 -0.00079300 -H 5.58542091 6.84759483 22.23796636 T 2 0.05286700 -0.15024900 -0.22075900 0.05286700 -0.15024900 -0.22075900 -C 5.22246902 7.52745465 21.46411725 T 2 -0.01084500 0.02907200 -0.07486300 -0.01084500 0.02907200 -0.07486300 -H 4.15841650 7.54820921 21.23632561 T 2 -0.03720200 0.11131700 0.02018200 -0.03720200 0.11131700 0.02018200 -H 5.89160933 8.29445106 21.07887981 T 2 -0.04892400 0.10177400 0.02044700 -0.04892400 0.10177400 0.02044700 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.57912286 energy=-318.57912286 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.73026684 8.20818684 18.07549497 T 1 -0.00638400 -0.00183200 -0.00246500 -0.00638400 -0.00183200 -0.00246500 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70856902 1.28459865 17.85810440 T 1 -0.00078300 -0.00143400 -0.00138800 -0.00078300 -0.00143400 -0.00138800 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.74798649 3.57671946 17.79886387 T 1 0.00356200 0.00475400 -0.00164300 0.00356200 0.00475400 -0.00164300 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.38641890 1.28076112 17.86051488 T 1 -0.00001400 -0.00325300 -0.00060100 -0.00001400 -0.00325300 -0.00060100 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.05195300 3.35983492 18.29370717 T 1 -0.00200000 -0.00664100 -0.00230000 -0.00200000 -0.00664100 -0.00230000 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.46944320 5.96383966 17.89112722 T 1 0.00220600 -0.00051800 -0.00075900 0.00220600 -0.00051800 -0.00075900 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.33799876 8.19856508 17.83845530 T 1 0.00055200 0.00241400 0.00041000 0.00055200 0.00241400 0.00041000 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.04360460 5.89337167 17.83268084 T 1 -0.00593900 -0.00636300 0.00039200 -0.00593900 -0.00636300 0.00039200 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.95421844 8.20471082 18.05200391 T 1 0.00964600 -0.00773600 -0.00572100 0.00964600 -0.00773600 -0.00572100 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02645085 1.30953898 17.86127054 T 1 0.00075800 -0.00094900 -0.00095800 0.00075800 -0.00094900 -0.00095800 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.34871457 3.58165703 17.79909428 T 1 0.00355700 -0.00300000 0.00049900 0.00355700 -0.00300000 0.00049900 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06587716 1.31197651 17.86395040 T 1 0.00399000 -0.00387200 -0.00042500 0.00399000 -0.00387200 -0.00042500 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34113169 3.60257710 18.09656514 T 1 -0.00017300 0.00188700 0.00440100 -0.00017300 0.00188700 0.00440100 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64116590 5.89331196 17.83234903 T 1 0.00183300 -0.00309700 0.00020700 0.00183300 -0.00309700 0.00020700 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04870572 8.26497830 17.80620447 T 1 0.00276100 -0.00405800 -0.00161900 0.00276100 -0.00405800 -0.00161900 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.62990295 5.96610344 17.92024393 T 1 0.00116700 0.00274900 0.01772100 0.00116700 0.00274900 0.01772100 -O 7.06812390 5.11528706 18.99674670 T 2 -0.00048700 0.01629900 0.00180500 -0.00048700 0.01629900 0.00180500 -H 5.50859915 7.07077936 22.54776380 T 2 0.04907000 -0.10455400 -0.02907600 0.04907000 -0.10455400 -0.02907600 -C 5.23611422 7.52097130 21.59359886 T 2 -0.00003300 -0.00930700 -0.00719600 -0.00003300 -0.00930700 -0.00719600 -H 4.23200521 7.37952294 21.19788128 T 2 -0.04305900 0.06742800 0.00419600 -0.04305900 0.06742800 0.00419600 -H 5.96908491 8.10931989 21.04530621 T 2 -0.00634600 0.08217400 -0.00612200 -0.00634600 0.08217400 -0.00612200 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.54268099 energy=-318.54268099 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.72793760 8.20737614 18.07614953 T 1 -0.00291700 0.00074800 -0.00013300 -0.00291700 0.00074800 -0.00013300 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70746372 1.28520129 17.85868927 T 1 0.00278000 0.00433900 0.00007800 0.00278000 0.00433900 0.00007800 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.74632441 3.57796785 17.79851760 T 1 0.00011600 0.00037400 -0.00063600 0.00011600 0.00037400 -0.00063600 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.38494514 1.28202259 17.85977712 T 1 -0.00370900 0.00713300 0.00033600 -0.00370900 0.00713300 0.00033600 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.05260504 3.36378916 18.29610619 T 1 0.00075800 -0.02964600 -0.00598900 0.00075800 -0.02964600 -0.00598900 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.46569471 5.96292390 17.89255087 T 1 0.00240500 0.00145400 -0.00075700 0.00240500 0.00145400 -0.00075700 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.33687178 8.19884286 17.83879130 T 1 -0.00282800 -0.00008700 0.00037400 -0.00282800 -0.00008700 0.00037400 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.04068638 5.89315344 17.83324621 T 1 -0.00517000 -0.00066400 0.00039000 -0.00517000 -0.00066400 0.00039000 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.95356563 8.20912737 18.04821173 T 1 0.00278600 0.00040500 -0.00348800 0.00278600 0.00040500 -0.00348800 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02611593 1.30997847 17.86293556 T 1 0.00244300 -0.00028400 -0.00018800 0.00244300 -0.00028400 -0.00018800 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.34773816 3.58150412 17.79869147 T 1 0.00099900 -0.00162400 -0.00001300 0.00099900 -0.00162400 -0.00001300 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06589389 1.31254698 17.86447348 T 1 0.00079300 -0.00017200 -0.00069300 0.00079300 -0.00017200 -0.00069300 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34037237 3.60401421 18.09817329 T 1 -0.00093400 -0.00194200 -0.00048000 -0.00093400 -0.00194200 -0.00048000 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.63968182 5.89389028 17.82989153 T 1 0.00024100 0.00055000 -0.00063700 0.00024100 0.00055000 -0.00063700 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.05062153 8.26700360 17.80197821 T 1 -0.00128600 -0.00133700 -0.00241800 -0.00128600 -0.00133700 -0.00241800 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.62910307 5.96496790 17.90112766 T 1 0.00725100 -0.00358900 0.00208800 0.00725100 -0.00358900 0.00208800 -O 7.05490001 5.12321986 18.99757269 T 2 -0.00624100 0.00738400 0.00099700 -0.00624100 0.00738400 0.00099700 -H 5.39302608 7.36385898 22.71809167 T 2 0.00520400 0.00295400 0.00835700 0.00520400 0.00295400 0.00835700 -C 5.24732735 7.50083809 21.64639793 T 2 0.01363600 0.00692700 0.02232900 0.01363600 0.00692700 0.02232900 -H 14.89488375 7.20280925 21.18365905 T 2 -0.00976200 -0.00076100 -0.00173100 -0.00976200 -0.00076100 -0.00173100 -H 6.05250166 7.90686382 21.03561998 T 2 0.01095000 -0.00385500 -0.00298200 0.01095000 -0.00385500 -0.00298200 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-318.61787433 energy=-318.61787433 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.72971981 8.20808649 18.07544613 T 1 -0.00361000 -0.00389500 -0.00254400 -0.00361000 -0.00389500 -0.00254400 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70794168 1.28575469 17.85903197 T 1 0.00184000 0.00251100 -0.00012300 0.00184000 0.00251100 -0.00012300 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.74531231 3.57901354 17.79796965 T 1 0.00169700 0.00093900 -0.00104500 0.00169700 0.00093900 -0.00104500 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.38555066 1.28315489 17.85894549 T 1 -0.00294100 0.00633800 0.00045700 -0.00294100 0.00633800 0.00045700 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.04822323 3.36360044 18.30593347 T 1 0.00037300 -0.01304300 -0.00087100 0.00037300 -0.01304300 -0.00087100 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.46436445 5.96345869 17.89258816 T 1 0.00502200 0.00287200 -0.00407500 0.00502200 0.00287200 -0.00407500 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.34279818 8.19973978 17.83870803 T 1 -0.00150200 0.00080000 0.00022300 -0.00150200 0.00080000 0.00022300 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.04003882 5.89398520 17.83322463 T 1 -0.00391000 -0.00017000 0.00032300 -0.00391000 -0.00017000 0.00032300 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.95943565 8.21552882 18.12761024 T 1 0.00208400 0.00106300 0.02349400 0.00208400 0.00106300 0.02349400 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02536782 1.31083313 17.86465913 T 1 -0.00072600 -0.00064100 0.00045800 -0.00072600 -0.00064100 0.00045800 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.34693609 3.58145976 17.79849679 T 1 0.00123900 0.00037900 -0.00008000 0.00123900 0.00037900 -0.00008000 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06646682 1.31309254 17.86395545 T 1 0.00057900 0.00052900 -0.00005500 0.00057900 0.00052900 -0.00005500 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34217940 3.60633608 18.09746372 T 1 -0.00063600 0.00045900 0.00176000 -0.00063600 0.00045900 0.00176000 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64211306 5.89879448 17.82620163 T 1 -0.00040300 0.00136700 -0.00154700 -0.00040300 0.00136700 -0.00154700 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04864110 8.26855068 17.80126048 T 1 -0.00317800 -0.00121300 -0.00158200 -0.00317800 -0.00121300 -0.00158200 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.63053004 5.96348319 17.88582379 T 1 0.00631600 -0.00464300 -0.00446800 0.00631600 -0.00464300 -0.00446800 -O 7.04824688 5.12838301 18.99689992 T 2 -0.01315300 0.00884600 0.00490600 -0.01315300 0.00884600 0.00490600 -H 5.20347554 7.79636862 22.60228569 T 2 -0.06750100 0.16865100 -0.05578300 -0.06750100 0.16865100 -0.05578300 -C 5.23726426 7.50602352 21.55066487 T 2 0.00786000 0.00069800 -0.01942600 0.00786000 0.00069800 -0.01942600 -H 14.98510816 6.96466743 21.11707239 T 2 0.04694900 -0.08398500 -0.01210800 0.04694900 -0.08398500 -0.01210800 -H 6.15459436 7.65057447 20.98283651 T 2 0.03496000 -0.10703100 -0.01385600 0.03496000 -0.10703100 -0.01385600 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-319.11059584 energy=-319.11059584 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.73960414 8.20731269 18.06830143 T 1 0.01330900 -0.00329800 -0.00963100 0.01330900 -0.00329800 -0.00963100 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.71533708 1.28204954 17.85724232 T 1 0.01053800 -0.00385100 -0.00105300 0.01053800 -0.00385100 -0.00105300 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.74820457 3.57664869 17.79720741 T 1 0.00485900 -0.00170800 -0.00041700 0.00485900 -0.00170800 -0.00041700 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.39994380 1.26347595 17.86406617 T 1 0.01772800 -0.02514800 0.00956200 0.01772800 -0.02514800 0.00956200 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.04908092 3.36133445 18.30422514 T 1 0.00780900 -0.00807500 -0.00311300 0.00780900 -0.00807500 -0.00311300 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.46802773 5.96350029 17.89116157 T 1 0.00682500 -0.00056200 -0.00144500 0.00682500 -0.00056200 -0.00144500 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.37849197 8.19897099 17.84705179 T 1 0.04795600 -0.00072400 0.01518600 0.04795600 -0.00072400 0.01518600 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.04537424 5.89502248 17.83273733 T 1 0.00414600 0.00099300 0.00037600 0.00414600 0.00099300 0.00037600 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.99899563 8.22432924 18.60775104 T 1 0.05269800 0.01741700 0.66911400 0.05269800 0.01741700 0.66911400 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.01912987 1.30044692 17.86161602 T 1 -0.01054800 -0.01455000 0.00005900 -0.01054800 -0.01455000 0.00005900 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.34715206 3.58155554 17.79777384 T 1 0.00154400 0.00151300 -0.00085500 0.00154400 0.00151300 -0.00085500 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.06593683 1.31112240 17.86252420 T 1 -0.00243000 -0.00432100 -0.00092300 -0.00243000 -0.00432100 -0.00092300 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.34604374 3.60962127 18.09651566 T 1 0.00102000 0.00246300 0.00197300 0.00102000 0.00246300 0.00197300 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.65608542 5.91789854 17.82489449 T 1 0.01987700 0.02855800 0.00090400 0.01987700 0.02855800 0.00090400 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04038014 8.26525523 17.79520992 T 1 -0.01318600 -0.00524000 -0.00782800 -0.01318600 -0.00524000 -0.00782800 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.63189993 5.96436300 17.87416872 T 1 0.00398400 -0.00003300 -0.01475600 0.00398400 -0.00003300 -0.01475600 -O 7.05316875 5.12758610 18.99177498 T 2 0.01343500 -0.00350900 -0.00974100 0.01343500 -0.00350900 -0.00974100 -H 15.60321766 8.10700495 22.18616193 T 2 -0.24409600 0.42505500 -0.54690300 -0.24409600 0.42505500 -0.54690300 -C 15.72576524 7.60471275 21.20892589 T 2 -0.13061000 0.11927400 -0.48622200 -0.13061000 0.11927400 -0.48622200 -H 15.06523110 6.74601925 21.08854958 T 2 0.12016300 -0.28074800 -0.01844200 0.12016300 -0.28074800 -0.01844200 -H 6.18442520 7.48039862 20.92308539 T 2 0.03507000 -0.23633600 -0.07252600 0.03507000 -0.23633600 -0.07252600 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-320.1713444 energy=-320.1713444 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.75948028 8.19614921 18.06282309 T 1 0.00769500 0.00031400 -0.00680300 0.00769500 0.00031400 -0.00680300 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.73336497 1.26809374 17.85413455 T 1 0.00081700 -0.00051400 0.00029400 0.00081700 -0.00051400 0.00029400 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.76142435 3.56363383 17.79963436 T 1 -0.00305300 -0.00192400 -0.00035400 -0.00305300 -0.00192400 -0.00035400 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.42790282 1.22646158 17.87845283 T 1 0.00629500 -0.01305300 0.00875000 0.00629500 -0.01305300 0.00875000 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.07479172 3.33850144 18.30242214 T 1 0.00568500 -0.00665800 0.00161900 0.00568500 -0.00665800 0.00161900 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.48224961 5.95691249 17.89321452 T 1 -0.00222200 -0.00026500 -0.00096700 -0.00222200 -0.00026500 -0.00096700 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 12.41330803 8.18683440 17.85828482 T 1 0.01137000 -0.00147000 0.00642100 0.01137000 -0.00147000 0.00642100 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.05978062 5.88663390 17.83467868 T 1 -0.00223800 0.00142800 -0.00024700 -0.00223800 0.00142800 -0.00024700 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 14.93826390 8.24243141 18.78387879 T 1 -0.00683900 0.02289700 0.04200200 -0.00683900 0.02289700 0.04200200 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 11.02237820 1.27693546 17.85549377 T 1 -0.00319700 -0.00516600 -0.00182500 -0.00319700 -0.00516600 -0.00182500 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.35518773 3.56797951 17.79763275 T 1 -0.00150800 0.00187100 0.00022700 -0.00150800 0.00187100 0.00022700 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.07607276 1.29727089 17.86430971 T 1 -0.00293400 0.00067500 -0.00033700 -0.00293400 0.00067500 -0.00033700 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 12.35473371 3.59288317 18.09284570 T 1 0.00332100 -0.00328000 -0.00164600 0.00332100 -0.00328000 -0.00164600 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 13.66743166 5.90841855 17.80828315 T 1 0.00258800 0.00524600 -0.00199700 0.00258800 0.00524600 -0.00199700 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 7.04979320 8.25687841 17.77349516 T 1 -0.00244400 0.00075000 -0.00558100 -0.00244400 0.00075000 -0.00558100 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Cu 5.65111428 5.93016594 17.82857238 T 1 -0.00096900 -0.00405300 -0.01383300 -0.00096900 -0.00405300 -0.01383300 -O 7.05876730 5.11343887 18.97898763 T 2 0.00159500 -0.01242700 -0.00259000 0.00159500 -0.01242700 -0.00259000 -H 15.27731976 8.46154529 21.44995818 T 2 -0.06677200 0.09589900 -0.14591900 -0.06677200 0.09589900 -0.14591900 -C 15.53999703 7.69194181 20.70485355 T 2 -0.02839900 0.00837800 -0.10393400 -0.02839900 0.00837800 -0.10393400 -H 15.03725491 6.74533050 20.95854568 T 2 -0.00117000 0.01028400 -0.02519400 -0.00117000 0.01028400 -0.02519400 -H 6.04287043 7.53315215 20.71170995 T 2 -0.04337200 0.00267000 -0.04038200 -0.04337200 0.00267000 -0.04038200 -101 -Lattice="10.587393760681152 0.0 6.482909069225045e-16 5.293696880340576 9.168951988220215 6.482909069225045e-16 0.0 0.0 38.900569915771484" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-320.24268744 energy=-320.24268744 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-320.23853582 pbc="T T T" -Ga 9.67538710 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00169000 0.02876700 0.02069800 0.00000000 -Ga 7.02853866 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01219600 0.00988200 -0.53792400 0.00000000 -Ga 9.67538710 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01007600 0.01379600 -0.14725600 0.00000000 -Cu 8.35196276 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03027500 0.01301100 0.07915500 0.00000000 -Cu 13.64565964 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01798500 -0.01421400 0.13578600 0.00000000 -Cu 5.70511444 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00479900 0.00464600 0.01938700 0.00000000 -Cu 9.67538710 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01004600 -0.03110300 0.07542500 0.00000000 -Cu 7.02853866 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00133100 0.01595500 0.13850900 0.00000000 -Cu 9.67538710 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00302400 0.00766700 0.02312400 0.00000000 -Cu 10.99881144 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03283500 -0.00117000 0.07617100 0.00000000 -Cu 10.99881132 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01643300 -0.01513900 0.14518900 0.00000000 -Cu 8.35196276 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00540500 -0.00907900 0.04279400 0.00000000 -Ga 9.70735504 8.21055629 18.06543144 T 1 0.00666100 0.00520100 0.01476800 0.00666100 0.00520100 0.01476800 0.00000000 -Ga 7.02853866 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.00813400 0.00634800 -0.06907000 0.00000000 -Ga 9.67538710 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.00800600 0.00506000 -0.04385000 0.00000000 -Cu 8.35196276 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.02224700 0.02210900 -0.03024400 0.00000000 -Cu 13.64565964 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.12768000 -0.02057600 0.09224000 0.00000000 -Cu 5.68759902 1.28337405 17.85814346 T 1 0.01480200 0.00741600 0.00353600 0.01480200 0.00741600 0.00353600 0.00000000 -Cu 9.67538710 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00186500 -0.02997100 0.02916900 0.00000000 -Cu 7.02853866 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.04417200 0.12005500 -0.09714500 0.00000000 -Cu 9.72778389 3.58113232 17.80248017 T 1 0.00474400 -0.00054300 -0.00863300 0.00474400 -0.00054300 -0.00863300 0.00000000 -Cu 10.99881144 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01480300 0.02886800 -0.00927200 0.00000000 -Cu 10.99881132 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.09370300 0.06008800 -0.10764000 0.00000000 -Cu 8.36871181 1.28887318 17.81284837 T 1 -0.00055900 0.00423900 -0.02422600 -0.00055900 0.00423900 -0.02422600 0.00000000 -Ga 7.02853866 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.01633800 0.01125500 0.01745200 0.00000000 -Ga 9.67538710 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00129800 0.02292800 -0.56665500 0.00000000 -Ga 12.32223530 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01556100 0.00777400 -0.13711200 0.00000000 -Cu 10.99881144 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02503800 0.01029300 0.07758300 0.00000000 -Cu 10.99881144 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.02177500 -0.01229800 0.11673200 0.00000000 -Cu 8.35196276 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00706700 -0.01328200 0.02907300 0.00000000 -Cu 12.32223530 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.00368900 -0.03354100 0.07646300 0.00000000 -Cu 9.67538710 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00162900 0.02539100 0.13873900 0.00000000 -Cu 12.32223530 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.00563200 -0.00509700 0.02475100 0.00000000 -Cu 13.64565964 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.01888300 0.00324600 0.08485700 0.00000000 -Cu 8.35196276 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01514000 -0.01684200 0.14100000 0.00000000 -Cu 10.99881144 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.02048800 -0.01489600 0.00768500 0.00000000 -Ga 7.02054136 3.36261744 18.30271309 T 1 0.01384600 -0.00408800 0.02669000 0.01384600 -0.00408800 0.02669000 0.00000000 -Ga 9.67538710 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00058200 0.01845800 -0.07246100 0.00000000 -Ga 12.32223530 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.04533000 0.00504600 -0.04422600 0.00000000 -Cu 10.99881144 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.04342600 0.00245200 0.03776100 0.00000000 -Cu 10.99881144 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.10427100 -0.04188500 -0.08210300 0.00000000 -Cu 8.45145759 5.96815231 17.89968897 T 1 -0.00995400 -0.02521500 -0.01415500 -0.00995400 -0.02521500 -0.01415500 0.00000000 -Cu 12.32223530 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01009400 -0.04675800 -0.01008200 0.00000000 -Cu 9.67538710 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.10089900 0.03670000 0.11292600 0.00000000 -Cu 12.32314310 8.20159454 17.79913440 T 1 0.00843000 -0.00391600 -0.02100700 0.00843000 -0.00391600 -0.02100700 0.00000000 -Cu 13.64565964 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.04383000 0.01221800 0.10733400 0.00000000 -Cu 8.35196276 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.11770400 -0.03427500 0.10134800 0.00000000 -Cu 11.02352939 5.89497847 17.83146154 T 1 0.00719600 -0.00152900 0.00545700 0.00719600 -0.00152900 0.00545700 0.00000000 -Ga 14.96908398 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00995700 0.01702800 0.02695800 0.00000000 -Ga 1.73484154 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00187000 0.03324200 -0.56227900 0.00000000 -Ga 4.38169022 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00435000 0.00889400 -0.17262900 0.00000000 -Cu 3.05826588 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.03091500 0.00221700 0.08191800 0.00000000 -Cu 8.35196276 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01406100 -0.01790700 0.13806700 0.00000000 -Cu 10.99881144 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00337000 -0.01820900 0.03825300 0.00000000 -Cu 4.38169022 0.54380973 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00822300 -0.03846900 0.07018200 0.00000000 -Cu 1.73484154 2.07196840 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00210100 0.01355100 0.15507100 0.00000000 -Cu 4.38169022 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00322800 -0.01756600 0.03603300 0.00000000 -Cu 5.70511456 2.83604773 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03032700 0.01599900 0.07870100 0.00000000 -Cu 5.70511456 8.94868239 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01883600 -0.01831600 0.12780700 0.00000000 -Cu 3.05826588 1.30788906 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01454900 -0.00602300 0.02285900 0.00000000 -Ga 14.93051024 8.22369608 18.44850987 T 1 0.00428300 0.01975700 -0.01767700 0.00428300 0.01975700 -0.01767700 0.00000000 -Ga 1.73484154 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01363800 0.00028500 -0.04541200 0.00000000 -Ga 4.38169022 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.01157800 -0.05412000 0.05631400 0.00000000 -Cu 3.05826588 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01506800 0.01682800 -0.00293300 0.00000000 -Cu 8.35196276 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.12815500 0.01066500 -0.13468500 0.00000000 -Cu 11.01117359 1.31827979 17.82568996 T 1 -0.00250500 -0.01245100 -0.02340200 -0.00250500 -0.01245100 -0.02340200 0.00000000 -Cu 4.38169022 0.54380973 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00220600 -0.01644600 -0.03425300 0.00000000 -Cu 1.73484154 2.07196840 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.04083900 0.10403000 -0.09391700 0.00000000 -Cu 4.33288261 3.57811384 17.80199511 T 1 -0.00459900 0.00198500 -0.01010000 -0.00459900 0.00198500 -0.01010000 0.00000000 -Cu 5.70511456 2.83604773 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.02187100 0.00546500 -0.01327300 0.00000000 -Cu 5.70511456 8.94868239 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.15757100 -0.05768200 0.05736200 0.00000000 -Cu 3.04753917 1.31677881 17.86231389 T 1 0.00217300 -0.00680200 0.01161300 0.00217300 -0.00680200 0.01161300 0.00000000 -Ga 12.32223530 3.60012706 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00087400 0.00776800 0.03169400 0.00000000 -Ga 4.38169022 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.01398400 0.01290600 -0.55254800 0.00000000 -Ga 7.02853890 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.00212100 0.00235300 -0.13262600 0.00000000 -Cu 5.70511456 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.02527500 0.01005800 0.08334200 0.00000000 -Cu 5.70511456 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 0.01075600 -0.01872800 0.15514900 0.00000000 -Cu 13.64565964 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 0.01775700 -0.00237800 0.02881800 0.00000000 -Cu 7.02853890 5.12828572 7.06036563 F 0 0.00000000 0.00000000 0.00000000 -0.00185500 -0.04510700 0.07936700 0.00000000 -Cu 4.38169022 6.65644439 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.00121500 0.02364700 0.13320900 0.00000000 -Cu 7.02853890 8.18460305 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00852200 0.00847600 0.03690800 0.00000000 -Cu 8.35196228 7.42052396 7.06036563 F 0 0.00000000 0.00000000 0.00000000 0.03182400 0.01496900 0.08446100 0.00000000 -Cu 3.05826588 4.36420615 9.22150893 F 0 0.00000000 0.00000000 0.00000000 -0.01829900 -0.01169400 0.13400700 0.00000000 -Cu 5.70511456 5.89236482 11.38265128 F 0 0.00000000 0.00000000 0.00000000 -0.00270100 0.00196200 0.04243200 0.00000000 -Ga 12.32277014 3.60920769 18.09315043 T 1 0.01087100 0.00515300 0.01835900 0.01087100 0.00515300 0.01835900 0.00000000 -Ga 4.38169022 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01292700 0.02014400 -0.09525600 0.00000000 -Ga 7.02853890 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.01682200 -0.07050000 0.02038100 0.00000000 -Cu 5.70511456 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 -0.01879600 0.01152100 0.02101700 0.00000000 -Cu 5.70511456 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.11137000 -0.06507200 0.04643200 0.00000000 -Cu 13.62848013 5.89470008 17.79676918 T 1 0.01414900 0.01672700 -0.02357500 0.01414900 0.01672700 -0.02357500 0.00000000 -Cu 7.02853890 5.12828572 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.00623900 -0.03883700 0.02532700 0.00000000 -Cu 4.38169022 6.65644439 15.70493598 F 0 0.00000000 0.00000000 0.00000000 0.11506100 0.10458000 0.24879700 0.00000000 -Cu 7.03017143 8.26838053 17.78117423 T 1 -0.00995100 -0.00999300 -0.01165900 -0.00995100 -0.00999300 -0.01165900 0.00000000 -Cu 8.35196228 7.42052396 13.54379363 F 0 0.00000000 0.00000000 0.00000000 0.01731700 -0.00213200 -0.03186500 0.00000000 -Cu 3.05826588 4.36420615 15.70493598 F 0 0.00000000 0.00000000 0.00000000 -0.09777500 -0.08241300 -0.14161500 0.00000000 -Cu 5.62075703 5.95682164 17.86196214 T 1 -0.00174900 -0.00245500 -0.02390300 -0.00174900 -0.00245500 -0.02390300 0.00000000 -O 7.02825883 5.12847795 18.99508992 T 2 -0.00000700 0.02562100 0.01280000 -0.00000700 0.02562100 0.01280000 0.00000000 -H 9.50495693 0.10196215 20.84345132 T 2 0.02276600 -0.00807600 0.00765600 0.02276600 -0.00807600 0.00765600 0.00000000 -C 14.90106749 8.22574529 20.51338640 T 2 0.01487800 -0.00457400 0.03625100 0.01487800 -0.00457400 0.03625100 0.00000000 -H 14.03406464 7.63544619 20.84635890 T 2 0.01623500 -0.00836500 0.00414200 0.01623500 -0.00836500 0.00414200 0.00000000 -H 5.24742938 7.78889382 20.89685420 T 2 0.02391300 -0.01497200 -0.00682800 0.02391300 -0.01497200 -0.00682800 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz deleted file mode 100644 index 28773b04c..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_578_10006_4_200-1.xyz +++ /dev/null @@ -1,790 +0,0 @@ -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-373.85055706 energy=-373.85055706 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-373.83267155 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00596400 -0.15588200 1.20869000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00698700 -0.28216800 -0.45458800 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00031000 0.09172300 -0.76398200 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00572500 0.08593500 -0.34189100 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00070100 -0.36816200 -0.14876000 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.01403600 -0.28227100 0.01684700 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00795600 0.46680900 -0.37772000 0.00000000 -Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00577800 0.07176000 0.99005000 0.00000000 -Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00370200 0.13209500 -0.22335400 0.00000000 -Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.01962600 0.07272900 -0.06678500 0.00000000 -In 6.91937109 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.04367700 0.00290100 0.06077100 0.00000000 -In 6.91937109 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00496900 0.01511500 0.19324700 0.00000000 -Ni 8.48490806 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.04709300 0.01403200 -0.20386000 0.00000000 -Ni 8.48490806 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.02289300 -0.14224800 0.00466200 0.00000000 -Ni 8.48490806 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.08460500 0.00598800 -0.13805200 0.00000000 -Ni 8.48490806 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00609400 0.28011000 -0.11520400 0.00000000 -Ti 6.91211149 7.87993786 13.47131778 T 1 -0.00313500 0.01168400 0.00575800 -0.00313500 0.01168400 0.00575800 0.00000000 -Ti 6.91458461 1.70204978 13.49318614 T 1 -0.00076400 0.00583700 0.00932400 -0.00076400 0.00583700 0.00932400 0.00000000 -In 6.93264610 11.02995573 16.75376512 T 1 -0.00339300 0.01577200 0.01509700 -0.00339300 0.01577200 0.01509700 0.00000000 -In 6.90096984 4.79016043 13.62464709 T 1 0.01075900 0.00576500 0.04558300 0.01075900 0.00576500 0.04558300 0.00000000 -Ni 8.39285754 9.16509757 15.12013057 T 1 -0.00967900 0.00829300 -0.00440100 -0.00967900 0.00829300 -0.00440100 0.00000000 -Ni 8.50528356 2.97969397 14.81919676 T 1 0.00742800 0.00265300 -0.00545100 0.00742800 0.00265300 -0.00545100 0.00000000 -Ni 8.39898020 6.64090111 14.90996416 T 1 -0.01488700 0.00708700 0.01034800 -0.01488700 0.00708700 0.01034800 0.00000000 -Ni 8.48545696 0.41464645 11.91234192 T 1 -0.00785300 -0.00613400 -0.00314300 -0.00785300 -0.00613400 -0.00314300 0.00000000 -Ti 0.65722318 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00181400 -0.16802700 1.22473600 0.00000000 -Ti 0.65722318 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00323500 -0.28770300 -0.46216600 0.00000000 -In 0.65722318 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00205500 0.09689100 -0.74092300 0.00000000 -In 0.65722318 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00101000 0.09427100 -0.36909000 0.00000000 -Ni 2.22276016 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00151700 -0.36304400 -0.14301700 0.00000000 -Ni 2.22276016 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00003900 -0.28160500 0.03713800 0.00000000 -Ni 2.22276016 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00280800 0.46811700 -0.38687700 0.00000000 -Ni 2.22276016 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00114900 0.06511000 0.98337200 0.00000000 -Ti 0.65722318 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00790900 0.11830300 -0.01890900 0.00000000 -Ti 0.65722318 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.05220700 0.02318400 -0.03675000 0.00000000 -In 0.65722318 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 -0.17936100 0.01053800 0.03790700 0.00000000 -In 0.65722318 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00299200 0.01300300 0.27572000 0.00000000 -Ni 2.22276016 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.04747300 -0.10162900 -0.05456600 0.00000000 -Ni 2.22276016 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.02389900 -0.21139700 0.13104400 0.00000000 -Ni 2.22276016 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.03586600 0.16408400 -0.09074000 0.00000000 -Ni 2.22276016 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00049100 0.32541500 -0.13379100 0.00000000 -Ti 0.64923006 7.90922797 13.55227404 T 1 -0.01870800 0.01387600 -0.00308200 -0.01870800 0.01387600 -0.00308200 0.00000000 -Ti 0.64798581 1.67514456 13.48905604 T 1 0.00804300 0.00327600 -0.01083000 0.00804300 0.00327600 -0.01083000 0.00000000 -In 0.63815303 10.81943045 16.69034516 T 1 0.00332400 0.00745800 0.00485700 0.00332400 0.00745800 0.00485700 0.00000000 -In 0.63820152 4.84128054 13.67862515 T 1 0.00515500 0.00606800 -0.00971900 0.00515500 0.00606800 -0.00971900 0.00000000 -Ni 2.19658433 9.28098390 14.99361478 T 1 0.01751000 0.01560600 0.01062200 0.01751000 0.01560600 0.01062200 0.00000000 -Ni 2.23555745 3.00193080 14.78668004 T 1 0.01991600 -0.00089800 -0.00370800 0.01991600 -0.00089800 -0.00370800 0.00000000 -Ni 2.18356806 6.69444594 14.89791623 T 1 0.00378600 0.00365800 0.00788900 0.00378600 0.00365800 0.00788900 0.00000000 -Ni 2.22242426 0.34711648 11.97588539 T 1 -0.00323400 0.00156100 -0.00789300 -0.00323400 0.00156100 -0.00789300 0.00000000 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00929900 -0.16098500 1.22398800 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00091700 -0.29515100 -0.45793500 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00487400 0.09481400 -0.74101800 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00548900 0.10014900 -0.35627200 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00501500 -0.36744600 -0.15194400 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01860000 -0.28215000 0.02143900 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00386500 0.46970100 -0.39378700 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00051000 0.07818500 0.99238400 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00294200 0.12707100 0.02549800 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.05257200 0.00820200 -0.04653500 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.15302300 -0.03998700 0.05232200 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00093000 0.00405300 0.24904900 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.08622500 -0.02099000 -0.16185800 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.03507500 -0.17877200 0.00859500 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.15702500 0.05195600 -0.05409900 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01526200 0.29899200 -0.12238500 0.00000000 -Ti 3.80097491 7.91078796 13.58677393 T 1 0.01538300 0.00554700 -0.01172200 0.01538300 0.00554700 -0.01172200 0.00000000 -Ti 3.78625399 1.66405974 13.48100432 T 1 -0.00665900 0.00046400 -0.00981800 -0.00665900 0.00046400 -0.00981800 0.00000000 -In 3.81445304 10.76581078 16.67948533 T 1 0.00086400 0.02355800 0.01375300 0.00086400 0.02355800 0.01375300 0.00000000 -In 3.78508406 4.86407509 13.65673731 T 1 0.00064200 0.01312100 0.00548700 0.00064200 0.01312100 0.00548700 0.00000000 -Ni 5.51550621 9.18550713 15.11887810 T 1 0.01141100 -0.00087600 0.00638000 0.01141100 -0.00087600 0.00638000 0.00000000 -Ni 5.28513759 2.98367072 14.80670176 T 1 -0.00351900 0.00887600 -0.01819500 -0.00351900 0.00887600 -0.01819500 0.00000000 -Ni 5.44502876 6.63809141 15.01400117 T 1 0.01882800 -0.00429700 -0.00605400 0.01882800 -0.00429700 -0.00605400 0.00000000 -Ni 5.34551848 0.39678503 11.91953997 T 1 0.02066300 0.00933300 -0.00211800 0.02066300 0.00933300 -0.00211800 0.00000000 -H 4.04792544 5.44610429 17.16815329 T 2 0.00017300 -0.02978900 -0.01005600 0.00017300 -0.02978900 -0.01005600 0.00000000 -H 4.15343214 6.98397031 17.30182946 T 2 -0.01813700 0.01758200 -0.00681300 -0.01813700 0.01758200 -0.00681300 0.00000000 -O 4.69780290 6.17532601 17.20472302 T 2 0.02925000 -0.00289500 -0.01237700 0.02925000 -0.00289500 -0.01237700 0.00000000 -C 6.95584612 7.86477115 15.67077935 T 2 -0.00553300 -0.00852800 0.02570100 -0.00553300 -0.00852800 0.02570100 0.00000000 -H 6.96112073 7.70357320 16.76500362 T 2 0.00754800 0.00472300 -0.01601700 0.00754800 0.00472300 -0.01601700 0.00000000 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.63566359 energy=-373.63566359 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 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11.97247567 T 1 -0.01103800 -0.00526200 -0.00944300 -0.01103800 -0.00526200 -0.00944300 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.79039975 7.92314034 13.53293026 T 1 -0.00131100 -0.00099600 0.00960900 -0.00131100 -0.00099600 0.00960900 -Ti 3.79454901 1.67415491 13.48638844 T 1 -0.00323300 -0.02235200 -0.01552700 -0.00323300 -0.02235200 -0.01552700 -In 3.82939094 10.85212565 16.70647072 T 1 -0.00223700 -0.00672800 0.00528200 -0.00223700 -0.00672800 0.00528200 -In 3.79098722 4.84054968 13.50838705 T 1 0.02527300 -0.00002300 0.04434400 0.02527300 -0.00002300 0.04434400 -Ni 5.41934438 9.12753281 15.14023725 T 1 0.01214000 0.01641800 0.00381100 0.01214000 0.01641800 0.00381100 -Ni 5.26056472 3.05888469 14.78149489 T 1 0.00803100 -0.08019900 0.00077900 0.00803100 -0.08019900 0.00077900 -Ni 5.47513961 6.61102784 14.83322308 T 1 0.03944800 0.04620500 -0.07068700 0.03944800 0.04620500 -0.07068700 -Ni 5.37110311 0.42444737 11.92301843 T 1 0.00272600 -0.00617700 -0.00869500 0.00272600 -0.00617700 -0.00869500 -H 4.25651490 5.18279461 16.26472231 T 2 -0.19484800 -0.00052500 0.22253500 -0.19484800 -0.00052500 0.22253500 -H 3.98018735 6.37022147 17.25717315 T 2 0.00724500 0.05055900 0.03947600 0.00724500 0.05055900 0.03947600 -O 3.52880270 5.68784806 16.72125119 T 2 -0.12394900 -0.01352500 0.19915100 -0.12394900 -0.01352500 0.19915100 -C 6.86831722 7.82621577 15.68768345 T 2 0.01782300 0.01070500 -0.00265400 0.01782300 0.01070500 -0.00265400 -H 6.86182059 7.67976064 16.78417697 T 2 0.01423300 0.00295500 0.00188400 0.01423300 0.00295500 0.00188400 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.14383162 energy=-373.14383162 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.90045496 7.88048592 13.47544771 T 1 0.03930300 0.03687200 -0.02879900 0.03930300 0.03687200 -0.02879900 -Ti 6.91551287 1.75534843 13.52325273 T 1 0.01073800 -0.00716200 -0.01140100 0.01073800 -0.00716200 -0.01140100 -In 6.92629816 11.06290022 16.74490282 T 1 -0.00154500 -0.00234000 0.00300500 -0.00154500 -0.00234000 0.00300500 -In 6.94478466 4.79598838 13.60397752 T 1 0.00837500 -0.03978600 0.00839200 0.00837500 -0.03978600 0.00839200 -Ni 8.25967194 9.16000012 15.15690705 T 1 0.01468800 0.00394100 -0.00146600 0.01468800 0.00394100 -0.00146600 -Ni 8.61999262 3.02582848 14.78964520 T 1 -0.00895800 -0.00831000 0.00815500 -0.00895800 -0.00831000 0.00815500 -Ni 8.33369178 6.65082700 14.93732018 T 1 0.00695400 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0.00000000 0.00000000 0.00000000 -Ti 0.65722318 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.65722318 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 0.65722318 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 0.65722318 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.67142175 7.91905474 13.64193680 T 1 0.00160000 -0.00308500 -0.00486600 0.00160000 -0.00308500 -0.00486600 -Ti 0.66450598 1.66291589 13.47259730 T 1 -0.00370700 -0.00215600 0.00473400 -0.00370700 -0.00215600 0.00473400 -In 0.63931707 10.71549170 16.67157423 T 1 -0.00090100 0.00245100 0.00130700 -0.00090100 0.00245100 0.00130700 -In 0.67461820 4.94413037 13.70643935 T 1 -0.00930000 -0.02730200 -0.00942200 -0.00930000 -0.02730200 -0.00942200 -Ni 2.31054773 9.31903759 14.99063018 T 1 0.00918500 -0.01505900 0.02453900 0.00918500 -0.01505900 0.02453900 -Ni 2.20648222 3.03583754 14.77154822 T 1 0.00703400 -0.00673400 -0.01064200 0.00703400 -0.00673400 -0.01064200 -Ni 2.41926136 6.67038404 14.97843656 T 1 -0.13489300 0.06953500 -0.16100400 -0.13489300 0.06953500 -0.16100400 -Ni 2.24334847 0.35030118 11.98358122 T 1 -0.00412600 -0.00979500 -0.00297000 -0.00412600 -0.00979500 -0.00297000 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78756707 7.92026309 13.52569429 T 1 0.02120400 0.02484000 -0.02450600 0.02120400 0.02484000 -0.02450600 -Ti 3.80339518 1.70244305 13.50366215 T 1 -0.01992600 -0.01549100 -0.01315100 -0.01992600 -0.01549100 -0.01315100 -In 3.83083905 10.85421577 16.70066979 T 1 -0.00227500 0.00768300 0.00508900 -0.00227500 0.00768300 0.00508900 -In 3.76021827 4.84062998 13.45787334 T 1 0.04116200 -0.01173000 -0.01103900 0.04116200 -0.01173000 -0.01103900 -Ni 5.40152927 9.09878543 15.13376943 T 1 -0.00257700 0.06001300 0.01668100 -0.00257700 0.06001300 0.01668100 -Ni 5.24414501 3.18820475 14.79163030 T 1 0.05217600 -0.28343900 -0.08177000 0.05217600 -0.28343900 -0.08177000 -Ni 5.42108224 6.54479403 14.93427300 T 1 0.25945100 0.34578800 -0.49601100 0.25945100 0.34578800 -0.49601100 -Ni 5.36733666 0.43647676 11.93824928 T 1 0.00500000 -0.01377100 0.00001100 0.00500000 -0.01377100 0.00001100 -H 4.52042552 5.17647371 15.96886693 T 2 -0.97783900 0.61450600 1.09333300 -0.97783900 0.61450600 1.09333300 -H 3.96436001 6.29188052 17.21049713 T 2 0.34180500 -0.27309000 -0.13233800 0.34180500 -0.27309000 -0.13233800 -O 3.69969491 5.72030025 16.45500666 T 2 0.28362500 -0.53178000 0.02778300 0.28362500 -0.53178000 0.02778300 -C 6.84811156 7.81070450 15.69268870 T 2 0.01847500 0.00794300 0.01797600 0.01847500 0.00794300 0.01797600 -H 6.84517303 7.67618330 16.79037945 T 2 0.01512500 0.00860100 0.01896500 0.01512500 0.00860100 0.01896500 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-372.66179594 energy=-372.66179594 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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13.48126340 T 1 -0.00271300 -0.00066700 0.00588400 -0.00271300 -0.00066700 0.00588400 -Ti 6.91414520 1.75676342 13.52592204 T 1 0.00155600 -0.00114000 -0.00099300 0.00155600 -0.00114000 -0.00099300 -In 6.92627100 11.06389151 16.74346034 T 1 -0.00080300 -0.00108000 -0.00101900 -0.00080300 -0.00108000 -0.00101900 -In 6.94375782 4.80176518 13.60119813 T 1 -0.00193100 0.00013700 0.00079500 -0.00193100 0.00013700 0.00079500 -Ni 8.25790049 9.15994495 15.15752520 T 1 0.00245200 0.00333800 0.00057600 0.00245200 0.00333800 0.00057600 -Ni 8.62164297 3.02788533 14.78830466 T 1 -0.00178300 0.00108000 0.00086200 -0.00178300 0.00108000 0.00086200 -Ni 8.33185841 6.65237990 14.93580332 T 1 -0.00396500 -0.00122700 0.00311800 -0.00396500 -0.00122700 0.00311800 -Ni 8.46461186 0.41662095 11.93182513 T 1 -0.00028900 -0.00233400 0.00015100 -0.00028900 -0.00233400 0.00015100 -Ti 0.65722318 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.65722318 1.70449111 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0.00322200 0.00335500 -0.00284800 0.00322200 -Ni 2.30826362 9.32283687 14.98604716 T 1 0.00386600 0.00361900 -0.00130500 0.00386600 0.00361900 -0.00130500 -Ni 2.20486956 3.03681383 14.77447294 T 1 -0.00102600 -0.00008900 -0.00366500 -0.00102600 -0.00008900 -0.00366500 -Ni 2.44470104 6.65869570 15.00933583 T 1 0.00969000 0.00667500 0.00277600 0.00969000 0.00667500 0.00277600 -Ni 2.24468707 0.35165937 11.98450901 T 1 -0.00015400 -0.00588000 0.00124800 -0.00015400 -0.00588000 0.00124800 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78443853 7.91628329 13.53002588 T 1 -0.00127400 0.00185900 0.00333700 -0.00127400 0.00185900 0.00333700 -Ti 3.80654757 1.70594402 13.50724909 T 1 -0.00366400 0.00137100 0.00065300 -0.00366400 0.00137100 0.00065300 -In 3.83020732 10.85243284 16.69905617 T 1 -0.00111200 -0.00287600 -0.00062200 -0.00111200 -0.00287600 -0.00062200 -In 3.75292157 4.84348967 13.46023624 T 1 0.00048500 0.00366700 0.00185700 0.00048500 0.00366700 0.00185700 -Ni 5.40243430 9.08741951 15.13015491 T 1 0.00273100 -0.00480700 -0.00169700 0.00273100 -0.00480700 -0.00169700 -Ni 5.23344187 3.24015653 14.80583988 T 1 -0.00203600 -0.00082700 -0.00187400 -0.00203600 -0.00082700 -0.00187400 -Ni 5.37205504 6.48141661 15.02810503 T 1 -0.00150400 0.00094200 0.00149200 -0.00150400 0.00094200 0.00149200 -Ni 5.36707071 0.43863253 11.93938155 T 1 0.00277000 -0.00579500 0.00522700 0.00277000 -0.00579500 0.00522700 -H 4.70550483 5.06126424 15.76619370 T 2 -0.00381800 -0.00422500 0.00078800 -0.00381800 -0.00422500 0.00078800 -H 3.89967088 6.34486688 17.23507789 T 2 0.00892100 0.00214500 0.00802000 0.00892100 0.00214500 0.00802000 -O 3.64629790 5.81984038 16.44613248 T 2 -0.00261900 -0.00160100 -0.00944400 -0.00261900 -0.00160100 -0.00944400 -C 6.84500630 7.80832863 15.68788433 T 2 0.00106800 0.00156900 -0.00043100 0.00106800 0.00156900 -0.00043100 -H 6.84200689 7.67392385 16.78597479 T 2 0.00211100 -0.00012100 0.00164000 0.00211100 -0.00012100 0.00164000 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-372.88571343 energy=-372.88571343 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 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3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 2.22276016 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 0.66684206 7.92152343 13.64314332 T 1 -0.01208100 0.00191100 0.00126400 -0.01208100 0.00191100 0.00126400 -Ti 0.66626666 1.66419626 13.47201944 T 1 -0.00074700 -0.00915200 -0.00467400 -0.00074700 -0.00915200 -0.00467400 -In 0.63925824 10.71546166 16.67074629 T 1 0.00138800 0.00145000 -0.00277100 0.00138800 0.00145000 -0.00277100 -In 0.67637669 4.95186214 13.70984349 T 1 0.00301100 0.01069200 0.00820700 0.00301100 0.01069200 0.00820700 -Ni 2.30802204 9.32468756 14.98159006 T 1 -0.00299800 0.01218100 -0.01683100 -0.00299800 0.01218100 -0.01683100 -Ni 2.20282397 3.03739855 14.77403542 T 1 -0.00464800 0.00357900 0.00175200 -0.00464800 0.00357900 0.00175200 -Ni 2.45823712 6.64899604 15.02137551 T 1 0.05702000 -0.03206400 0.05233000 0.05702000 -0.03206400 0.05233000 -Ni 2.24361650 0.35337225 11.98598838 T 1 0.00434600 0.00172600 -0.00146100 0.00434600 0.00172600 -0.00146100 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78453643 7.91561425 13.53341942 T 1 -0.00328500 -0.00673500 0.01598200 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-0.20816400 0.25048000 0.09059800 -O 3.60245746 5.91294808 16.45252662 T 2 -0.15475300 0.33442800 0.01359600 -0.15475300 0.33442800 0.01359600 -C 6.84263552 7.80576361 15.68711679 T 2 -0.01603200 -0.00897800 -0.00060700 -0.01603200 -0.00897800 -0.00060700 -H 6.84119748 7.67189079 16.78542192 T 2 -0.00140300 -0.00552500 -0.00352700 -0.00140300 -0.00552500 -0.00352700 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-373.1755074 energy=-373.1755074 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 6.91937109 4.79296348 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2.22641255 0.36233650 11.97840403 T 1 0.00835800 0.00261100 -0.00327000 0.00835800 0.00261100 -0.00327000 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ti 3.79679625 7.90974856 13.53400866 T 1 0.01106300 -0.00252300 0.00480800 0.01106300 -0.00252300 0.00480800 -Ti 3.79404281 1.68655943 13.49732973 T 1 0.00230400 0.00929700 0.00479300 0.00230400 0.00929700 0.00479300 -In 3.81426597 10.85392150 16.68554338 T 1 0.00369100 0.00025500 0.00109000 0.00369100 0.00025500 0.00109000 -In 3.76203369 4.82316074 13.47250327 T 1 0.00780000 -0.01042400 0.00224700 0.00780000 -0.01042400 0.00224700 -Ni 5.41163561 9.06160052 15.16100813 T 1 0.01255400 0.01149500 -0.00487700 0.01255400 0.01149500 -0.00487700 -Ni 5.32225239 3.24047238 14.76732907 T 1 0.01047400 -0.00158800 0.00087600 0.01047400 -0.00158800 0.00087600 -Ni 5.33910019 6.42656460 15.25215663 T 1 0.02301300 -0.00951500 -0.00635900 0.02301300 -0.00951500 -0.00635900 -Ni 5.35247175 0.43904641 11.92468891 T 1 -0.00046800 0.00079500 0.00809900 -0.00046800 0.00079500 0.00809900 -H 5.37828882 4.76725655 15.56723271 T 2 0.03264300 -0.00010900 0.01556600 0.03264300 -0.00010900 0.01556600 -H 3.61344862 7.30233976 16.93432478 T 2 0.00506800 0.03771700 -0.04709300 0.00506800 0.03771700 -0.04709300 -O 3.62521613 6.45050047 16.45249405 T 2 0.03073000 0.06607200 -0.00455700 0.03073000 0.06607200 -0.00455700 -C 6.85370646 7.80123733 15.71378884 T 2 0.01139900 0.01279500 -0.00347000 0.01139900 0.01279500 -0.00347000 -H 6.87461871 7.67052884 16.81307404 T 2 0.00375000 0.00212300 0.00127100 0.00375000 0.00212300 0.00127100 -77 -Lattice="9.393221855163574 0.0 5.751689878057641e-16 -7.564575436824707e-16 12.353889465332031 3.1310739517211914 0.0 0.0 31.310741424560547" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-373.57704663 energy=-373.57704663 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-373.55469619 pbc="T T T" -Ti 6.91937109 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00628000 -0.15190400 1.22442600 0.00000000 -Ti 6.91937109 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.01168600 -0.27470700 -0.45546200 0.00000000 -In 6.91937109 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00413400 0.09976800 -0.75578300 0.00000000 -In 6.91937109 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.01113900 0.07554600 -0.34608400 0.00000000 -Ni 8.48490806 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00166300 -0.37245200 -0.15029700 0.00000000 -Ni 8.48490806 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.01610400 -0.25217900 -0.00807900 0.00000000 -Ni 8.48490806 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00969600 0.47748100 -0.35676100 0.00000000 -Ni 8.48490806 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00822700 0.07124500 0.96978600 0.00000000 -Ti 6.91937109 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00834000 0.17243500 -0.28362400 0.00000000 -Ti 6.91937109 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.11200400 0.24649700 -0.33308700 0.00000000 -In 6.91937109 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 -0.00278600 -0.09215000 0.28358200 0.00000000 -In 6.91937109 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00147000 -0.00027000 0.16453400 0.00000000 -Ni 8.48490806 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.06796500 -0.00972800 -0.12027800 0.00000000 -Ni 8.48490806 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.03163400 -0.24534000 -0.00473200 0.00000000 -Ni 8.48490806 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.10724300 0.11807000 0.02963000 0.00000000 -Ni 8.48490806 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.01018000 0.33902000 -0.16865800 0.00000000 -Ti 6.90751732 7.88881976 13.45785630 T 1 0.02091200 -0.01609200 -0.00662900 0.02091200 -0.01609200 -0.00662900 0.00000000 -Ti 6.93664794 1.64998164 13.48273823 T 1 -0.00621900 0.01041500 -0.00085500 -0.00621900 0.01041500 -0.00085500 0.00000000 -In 6.14465718 11.11110070 16.89217896 T 1 -0.00215100 0.00399800 0.00010400 -0.00215100 0.00399800 0.00010400 0.00000000 -In 6.92401169 4.75258612 13.60297853 T 1 -0.00308900 -0.00298000 0.00230000 -0.00308900 -0.00298000 0.00230000 0.00000000 -Ni 8.30832791 9.14588654 15.08187498 T 1 0.01124000 0.00708900 -0.02210900 0.01124000 0.00708900 -0.02210900 0.00000000 -Ni 8.51484396 2.95517469 14.80511249 T 1 0.00637700 0.00037000 -0.00470700 0.00637700 0.00037000 -0.00470700 0.00000000 -Ni 8.46125541 6.64713033 14.88947214 T 1 -0.01290700 0.02373500 -0.01377700 -0.01290700 0.02373500 -0.01377700 0.00000000 -Ni 8.48158097 0.40000869 11.89049957 T 1 0.00077200 0.00275800 0.00618400 0.00077200 0.00275800 0.00618400 0.00000000 -Ti 0.65722318 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.01451800 -0.14339900 1.21849300 0.00000000 -Ti 0.65722318 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00225400 -0.31768700 -0.41194500 0.00000000 -In 0.65722318 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00637900 0.11095400 -0.76984800 0.00000000 -In 0.65722318 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00378200 0.08369700 -0.33172100 0.00000000 -Ni 2.22276016 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00572200 -0.36706900 -0.12339500 0.00000000 -Ni 2.22276016 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00722700 -0.25946600 -0.00655500 0.00000000 -Ni 2.22276016 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00148100 0.49191900 -0.36776200 0.00000000 -Ni 2.22276016 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 0.00770900 0.08238800 0.96323900 0.00000000 -Ti 0.65722318 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00632300 0.12037000 -0.05338700 0.00000000 -Ti 0.65722318 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.01702700 0.05729600 -0.11578500 0.00000000 -In 0.65722318 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 -0.01261200 -0.20210900 0.14723200 0.00000000 -In 0.65722318 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.01242300 -0.01324600 0.21439200 0.00000000 -Ni 2.22276016 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.00245300 0.00677300 -0.08986200 0.00000000 -Ni 2.22276016 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 0.03969100 -0.38519800 0.07651400 0.00000000 -Ni 2.22276016 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.00333600 0.13720500 0.25435000 0.00000000 -Ni 2.22276016 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01775900 0.30975100 -0.18487500 0.00000000 -Ti 0.66351826 7.93827876 13.57058954 T 1 -0.02127000 -0.02055500 0.00433900 -0.02127000 -0.02055500 0.00433900 0.00000000 -Ti 0.66931971 1.65731214 13.47339826 T 1 -0.00497700 0.00130700 0.01400500 -0.00497700 0.00130700 0.01400500 0.00000000 -In 0.25966905 10.93167139 16.70107324 T 1 -0.00091700 -0.00764200 -0.00260500 -0.00091700 -0.00764200 -0.00260500 0.00000000 -In 0.64666582 4.80583036 13.61781426 T 1 -0.00122500 0.00350900 0.00457800 -0.00122500 0.00350900 0.00457800 0.00000000 -Ni 1.06195901 8.35416729 15.99253568 T 1 0.00180100 -0.00633500 0.00194200 0.00180100 -0.00633500 0.00194200 0.00000000 -Ni 2.31114542 2.94735105 14.74258917 T 1 -0.00528400 -0.00148200 0.01777900 -0.00528400 -0.00148200 0.01777900 0.00000000 -Ni 2.26517157 6.49815186 14.89469770 T 1 0.02500500 0.00897500 -0.00519300 0.02500500 0.00897500 -0.00519300 0.00000000 -Ni 2.19442146 0.35639604 11.93964343 T 1 0.00982900 0.00158000 -0.00123900 0.00982900 0.00158000 -0.00123900 0.00000000 -Ti 3.78829714 7.88143584 7.27695607 F 0 0.00000000 0.00000000 0.00000000 -0.00953900 -0.13434500 1.22571500 0.00000000 -Ti 3.78829714 1.70449111 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.01176100 -0.31667200 -0.44632600 0.00000000 -In 3.78829714 10.96990821 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.01273600 0.11673500 -0.77586100 0.00000000 -In 3.78829714 4.79296348 7.27695607 F 0 0.00000000 0.00000000 0.00000000 0.00520600 0.08909900 -0.33839700 0.00000000 -Ni 5.35383459 9.18548534 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01650100 -0.37797200 -0.15580900 0.00000000 -Ni 5.35383459 3.00854108 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.00747900 -0.25954300 0.00486000 0.00000000 -Ni 5.35383459 6.57738588 8.84249257 F 0 0.00000000 0.00000000 0.00000000 0.00053700 0.48913700 -0.34816000 0.00000000 -Ni 5.35383459 0.40044126 5.71141862 F 0 0.00000000 0.00000000 0.00000000 -0.00595900 0.06981700 0.96994600 0.00000000 -Ti 3.78829714 7.88143584 10.40803003 F 0 0.00000000 0.00000000 0.00000000 0.00396900 0.12029800 -0.07646700 0.00000000 -Ti 3.78829714 1.70449111 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.19587400 0.10799700 -0.20110100 0.00000000 -In 3.78829714 10.96990821 13.53910398 F 0 0.00000000 0.00000000 0.00000000 0.14287200 0.01215800 0.04232400 0.00000000 -In 3.78829714 4.79296348 10.40803003 F 0 0.00000000 0.00000000 0.00000000 -0.00122600 -0.01354100 0.14669600 0.00000000 -Ni 5.35383459 9.18548534 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.13063000 -0.08248900 -0.16107500 0.00000000 -Ni 5.35383459 3.00854108 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.02656700 -0.24673300 0.01953200 0.00000000 -Ni 5.35383459 6.57738588 11.97356652 F 0 0.00000000 0.00000000 0.00000000 -0.18187400 0.13415300 0.03691200 0.00000000 -Ni 5.35383459 0.40044126 8.84249257 F 0 0.00000000 0.00000000 0.00000000 -0.01856400 0.28458400 -0.05376500 0.00000000 -Ti 3.76795760 7.90686827 13.57093675 T 1 -0.01074100 -0.00020900 0.00852400 -0.01074100 -0.00020900 0.00852400 0.00000000 -Ti 3.81259274 1.55237679 13.43842782 T 1 -0.00289000 0.00933400 -0.00946900 -0.00289000 0.00933400 -0.00946900 0.00000000 -In 3.16134917 10.03333942 16.37122930 T 1 0.01647100 -0.00087000 -0.00908500 0.01647100 -0.00087000 -0.00908500 0.00000000 -In 3.82249785 4.80802122 13.57920054 T 1 0.00657500 0.00304400 0.00316500 0.00657500 0.00304400 0.00316500 0.00000000 -Ni 5.42982140 9.10363595 15.10637406 T 1 0.01875400 0.01644000 0.00112600 0.01875400 0.01644000 0.00112600 0.00000000 -Ni 5.27762999 2.90296679 14.77299410 T 1 0.00522600 0.00257700 -0.01148800 0.00522600 0.00257700 -0.01148800 0.00000000 -Ni 5.38473229 6.61170536 14.85860065 T 1 -0.00249600 -0.00460600 -0.00206500 -0.00249600 -0.00460600 -0.00206500 0.00000000 -Ni 5.38100574 0.42638977 11.77780301 T 1 -0.01726500 0.00608600 -0.01355600 -0.01726500 0.00608600 -0.01355600 0.00000000 -H 6.89253416 6.62975932 16.08817907 T 2 0.00876400 0.00315800 0.00771500 0.00876400 0.00315800 0.00771500 0.00000000 -H 2.98858276 7.14727903 17.08929214 T 2 0.01049500 0.02267300 0.02132600 0.01049500 0.02267300 0.02132600 0.00000000 -O 2.10462684 6.88904431 16.76129395 T 2 -0.03425000 -0.00630300 0.01234700 -0.03425000 -0.00630300 0.01234700 0.00000000 -C 6.87646346 7.76983649 15.80540688 T 2 0.01831000 0.01967200 -0.00580300 0.01831000 0.01967200 -0.00580300 0.00000000 -H 6.89806252 8.17470027 16.83654788 T 2 0.00135500 0.01415900 0.00592200 0.00135500 0.01415900 0.00592200 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz b/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz deleted file mode 100644 index 27c078e3d..000000000 --- a/ml_peg/calcs/nebs/surface_reaction/data/transfer_ood_594_10582_21_100-2.xyz +++ /dev/null @@ -1,210 +0,0 @@ -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3:magmoms:R:1 DFT_energy=-62.39487934 energy=-62.39487934 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-62.40376814 pbc="T T T" -Bi 5.58384710 7.42680965 12.63713466 T 1 -0.00598600 0.01137500 0.01187100 -0.00598600 0.01137500 0.01187100 0.00000000 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.04224000 -0.22128600 1.18675200 0.00000000 -Te 7.87920201 0.19331430 14.78969659 T 1 -0.00540400 0.00785500 -0.00542900 -0.00540400 0.00785500 -0.00542900 0.00000000 -Te 5.60082837 4.54683161 17.09653700 T 1 -0.00008000 -0.02751200 -0.00811500 -0.00008000 -0.02751200 -0.00811500 0.00000000 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 -0.03270400 -0.46885700 -0.78009800 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 -0.11023600 0.25964300 -0.73296200 0.00000000 -Tl 8.03742564 3.07523738 13.16846950 T 1 -0.00291300 -0.01066300 -0.00837000 -0.00291300 -0.01066300 -0.00837000 0.00000000 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 -0.01396400 0.33099200 0.24417500 0.00000000 -Bi 0.86725350 7.29844261 12.81498648 T 1 0.01422200 0.00950900 0.00497300 0.01422200 0.00950900 0.00497300 0.00000000 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.00341000 -0.11756500 1.32042600 0.00000000 -Te 3.28128323 0.15148672 14.78781387 T 1 0.03095900 -0.02352600 0.01702800 0.03095900 -0.02352600 0.01702800 0.00000000 -Te 1.12967676 5.11019781 15.09850206 T 1 -0.00185500 -0.00615200 -0.02981000 -0.00185500 -0.00615200 -0.02981000 0.00000000 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.04929700 -0.21850500 -0.75481800 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.10024300 0.21635300 -0.73597300 0.00000000 -Tl 3.14736592 2.84654389 12.95301320 T 1 0.00002400 0.03654100 -0.00416300 0.00002400 0.03654100 -0.00416300 0.00000000 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00470100 0.21048700 0.27142200 0.00000000 -H 5.30143443 2.90831427 16.82229926 T 2 -0.00908000 -0.01267100 0.01794500 -0.00908000 -0.01267100 0.01794500 0.00000000 -C 8.54221723 4.76243836 15.71344625 T 2 0.02557700 0.00491100 -0.01091800 0.02557700 0.00491100 -0.01091800 0.00000000 -C 7.41266915 4.50957276 16.16420331 T 2 0.00284900 0.01907100 -0.00393500 0.00284900 0.01907100 -0.00393500 0.00000000 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-61.00364917 energy=-61.00364917 pbc="T T T" -Bi 5.71193428 7.37812566 12.72774280 T 1 0.05050800 0.16801900 -0.03907500 0.05050800 0.16801900 -0.03907500 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.00869808 0.07386145 14.96225155 T 1 -0.06665600 0.51441900 -0.48575500 -0.06665600 0.51441900 -0.48575500 -Te 5.38424566 4.72093323 15.13341894 T 1 -0.30431300 0.05520100 0.85120100 -0.30431300 0.05520100 0.85120100 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.04766749 2.75214405 13.18059376 T 1 -0.03976100 0.07134300 -0.05107600 -0.03976100 0.07134300 -0.05107600 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 0.98629766 7.28407725 12.82759545 T 1 -0.09774600 0.04532000 0.13398100 -0.09774600 0.04532000 0.13398100 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.34839418 0.15284812 14.79815861 T 1 -0.00475000 0.06985800 0.00038500 -0.00475000 0.06985800 0.00038500 -Te 0.69735123 5.12000891 15.06840494 T 1 0.20954300 0.05947000 0.25595900 0.20954300 0.05947000 0.25595900 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.22524545 2.76168453 12.93730522 T 1 -0.00407000 -0.01229300 -0.03560400 -0.00407000 -0.01229300 -0.03560400 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.12661044 4.55587324 16.82142684 T 2 -0.76160200 -0.43642700 -0.26677300 -0.76160200 -0.43642700 -0.26677300 -C 8.21875297 5.77340774 15.76851975 T 2 -0.18487800 -0.59113200 -0.16890600 -0.18487800 -0.59113200 -0.16890600 -C 6.98905856 5.67143843 15.98471216 T 2 1.18421500 0.00847600 -0.30003600 1.18421500 0.00847600 -0.30003600 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-59.00589455 energy=-59.00589455 pbc="T T T" -Bi 5.67242383 7.24783139 12.76539367 T 1 -0.04229900 -0.02895300 -0.04402800 -0.04229900 -0.02895300 -0.04402800 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.06465892 -0.35652590 15.34273189 T 1 -0.13797400 -0.11925400 0.01917400 -0.13797400 -0.11925400 0.01917400 -Te 5.63553290 4.67070467 14.44452426 T 1 0.02189900 -0.02385400 -0.13336200 0.02189900 -0.02385400 -0.13336200 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.08556551 2.68034063 13.24399980 T 1 -0.00779000 0.21572200 0.00560900 -0.00779000 0.21572200 0.00560900 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.07030171 7.23967755 12.72488911 T 1 -0.06668600 -0.06558300 0.17483400 -0.06668600 -0.06558300 0.17483400 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.34679378 0.08333899 14.79278323 T 1 -0.01711300 -0.00655000 0.05256000 -0.01711300 -0.00655000 0.05256000 -Te 0.55907201 5.05804495 14.87209015 T 1 -0.28911900 -0.05417100 0.14631400 -0.28911900 -0.05417100 0.14631400 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.23907538 2.77098921 12.97334210 T 1 -0.03343500 0.00333300 0.01451500 -0.03343500 0.00333300 0.01451500 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.75707458 4.90739973 17.02224283 T 2 0.59889900 0.30453600 -0.06960400 0.59889900 0.30453600 -0.06960400 -C 8.36651870 6.22200765 15.90517511 T 2 -0.93520600 -0.37480200 0.01990400 -0.93520600 -0.37480200 0.01990400 -C 6.06656241 5.64717041 16.21938193 T 2 0.93554700 0.12037800 -0.23171200 0.93554700 0.12037800 -0.23171200 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.60893386 energy=-58.60893386 pbc="T T T" -Bi 5.68548052 7.25402509 12.77360972 T 1 -0.06016900 -0.04305600 -0.03586700 -0.06016900 -0.04305600 -0.03586700 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.09351890 -0.32845274 15.33905107 T 1 0.02163800 -0.03090200 -0.06457200 0.02163800 -0.03090200 -0.06457200 -Te 5.62885258 4.67105750 14.46612780 T 1 -0.00642400 -0.00857800 -0.06102200 -0.00642400 -0.00857800 -0.06102200 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.08710932 2.62804309 13.23980105 T 1 0.00076300 0.15178200 -0.00680800 0.00076300 0.15178200 -0.00680800 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.08316193 7.25633917 12.68972865 T 1 -0.04900200 -0.01203900 0.09459600 -0.04900200 -0.01203900 0.09459600 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.35157655 0.08338790 14.78669859 T 1 -0.00557000 -0.00044100 0.03580200 -0.00557000 -0.00044100 0.03580200 -Te 0.62078377 5.07543887 14.83784114 T 1 -0.11779500 -0.02224700 0.06037300 -0.11779500 -0.02224700 0.06037300 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.24468584 2.76916601 12.96740677 T 1 -0.01574700 0.00315100 0.01136800 -0.01574700 0.00315100 0.01136800 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.61832219 4.83902759 17.04160557 T 2 0.28332000 0.11290600 -0.02506600 0.28332000 0.11290600 -0.02506600 -C 8.57327611 6.30127301 15.90374913 T 2 -0.43674100 -0.21371600 -0.01410400 -0.43674100 -0.21371600 -0.01410400 -C 5.86180232 5.62566918 16.26949693 T 2 0.37913300 0.04844200 -0.08450500 0.37913300 0.04844200 -0.08450500 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.44282835 energy=-58.44282835 pbc="T T T" -Bi 5.71320787 7.26684729 12.78549870 T 1 -0.05911800 -0.04477300 -0.03004800 -0.05911800 -0.04477300 -0.03004800 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.08244379 -0.30947584 15.37418859 T 1 0.12411800 -0.00319200 -0.13302000 0.12411800 -0.00319200 -0.13302000 -Te 5.62632207 4.67339593 14.48560023 T 1 -0.00027700 0.00784700 -0.02735400 -0.00027700 0.00784700 -0.02735400 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.08697517 2.56118265 13.24254148 T 1 0.00742800 0.10256700 -0.00950000 0.00742800 0.10256700 -0.00950000 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.10533884 7.25798105 12.65157622 T 1 -0.05604200 0.01371200 0.06451800 -0.05604200 0.01371200 0.06451800 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.35695723 0.08044732 14.77363904 T 1 -0.00435600 0.01044700 0.02203400 -0.00435600 0.01044700 0.02203400 -Te 0.66855283 5.09301786 14.81444355 T 1 -0.02581800 -0.01076400 0.03258400 -0.02581800 -0.01076400 0.03258400 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.25234039 2.76482545 12.96055688 T 1 -0.01522700 0.00587600 0.00856000 -0.01522700 0.00587600 0.00856000 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.49784439 4.79104458 17.04924867 T 2 0.11677600 0.02315500 0.01613800 0.11677600 0.02315500 0.01613800 -C 8.75656940 6.38637379 15.91588141 T 2 -0.22501100 -0.16728500 0.01414000 -0.22501100 -0.16728500 0.01414000 -C 5.70448611 5.60407777 16.29961744 T 2 0.15058300 0.02607300 -0.04420000 0.15058300 0.02607300 -0.04420000 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.35503855 energy=-58.35503855 pbc="T T T" -Bi 5.75002635 7.28240513 12.80114027 T 1 -0.02639400 -0.02594200 -0.00891300 -0.02639400 -0.02594200 -0.00891300 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 8.00170340 -0.29157310 15.46132171 T 1 0.11661800 -0.00564500 -0.10246700 0.11661800 -0.00564500 -0.10246700 -Te 5.62660925 4.67056278 14.49227310 T 1 -0.00144700 -0.00403400 -0.01616100 -0.00144700 -0.00403400 -0.01616100 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.08642820 2.49956549 13.25524473 T 1 0.01419400 0.04071900 -0.01383400 0.01419400 0.04071900 -0.01383400 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.13903672 7.24243841 12.61314129 T 1 -0.03990800 0.02121100 0.03205900 -0.03990800 0.02121100 0.03205900 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.36249066 0.07437576 14.76223400 T 1 -0.00024000 -0.00713300 0.00341600 -0.00024000 -0.00713300 0.00341600 -Te 0.67622657 5.10042746 14.80478369 T 1 -0.00979900 0.01264000 -0.00981100 -0.00979900 0.01264000 -0.00981100 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.26104138 2.75465059 12.95128403 T 1 -0.00811000 0.00061100 0.00671900 -0.00811000 0.00061100 0.00671900 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.42549122 4.76250532 17.05183545 T 2 0.04976000 0.01851100 -0.02302200 0.04976000 0.01851100 -0.02302200 -C 8.91606318 6.48767254 15.91412934 T 2 -0.11419300 -0.08364600 0.03413100 -0.11419300 -0.08364600 0.03413100 -C 5.60647952 5.58459126 16.30534611 T 2 0.06311000 -0.00466100 0.03669100 0.06311000 -0.00466100 0.03669100 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.32306807 energy=-58.32306807 pbc="T T T" -Bi 5.77780446 7.29531590 12.81831153 T 1 -0.00291500 -0.00190100 -0.01413000 -0.00291500 -0.00190100 -0.01413000 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.88694104 -0.30625907 15.58211047 T 1 -0.00404900 0.02057400 0.00247900 -0.00404900 0.02057400 0.00247900 -Te 5.62311560 4.67524524 14.49536697 T 1 0.00539400 -0.00271800 -0.00050000 0.00539400 -0.00271800 -0.00050000 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.08121398 2.45168904 13.27485414 T 1 0.00126100 -0.00666200 0.00431300 0.00126100 -0.00666200 0.00431300 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.18907041 7.22142321 12.57696158 T 1 0.00461800 -0.00452700 -0.01184400 0.00461800 -0.00452700 -0.01184400 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.36704357 0.07175866 14.75933526 T 1 0.00195200 -0.00639300 0.00187500 0.00195200 -0.00639300 0.00187500 -Te 0.66816662 5.10032232 14.80345693 T 1 0.01672300 -0.00337700 -0.01495200 0.01672300 -0.00337700 -0.01495200 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.26951169 2.74684188 12.94383782 T 1 -0.00255200 -0.01181100 0.00009100 -0.00255200 -0.01181100 0.00009100 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.37580331 4.74553085 17.04739204 T 2 0.01578100 -0.00387300 -0.00905200 0.01578100 -0.00387300 -0.00905200 -C 9.05259729 6.59901694 15.86767977 T 2 0.00936900 -0.00811000 0.01212800 0.00936900 -0.00811000 0.01212800 -C 5.53383935 5.57910883 16.30942751 T 2 -0.00198700 -0.00351000 0.01597700 -0.00198700 -0.00351000 0.01597700 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.3742463 energy=-58.3742463 pbc="T T T" -Bi 5.72369475 7.26667341 12.84916379 T 1 -0.01723200 -0.00626900 0.00979700 -0.01723200 -0.00626900 0.00979700 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.66033724 -0.33127456 15.71620107 T 1 -0.11188200 -0.01809300 0.06944400 -0.11188200 -0.01809300 0.06944400 -Te 5.62211060 4.65155887 14.50878201 T 1 0.01001800 -0.01876800 0.00069900 0.01001800 -0.01876800 0.00069900 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.10750739 2.31857680 13.35596635 T 1 0.01548600 -0.05711500 0.04213100 0.01548600 -0.05711500 0.04213100 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.22407517 7.19778648 12.63699174 T 1 0.01332500 -0.01480400 0.02977600 0.01332500 -0.01480400 0.02977600 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.36220986 0.06124332 14.81495254 T 1 -0.00032900 -0.01187500 0.02149900 -0.00032900 -0.01187500 0.02149900 -Te 0.55827391 5.06861413 14.75850178 T 1 -0.06082600 -0.02612800 -0.02634600 -0.06082600 -0.02612800 -0.02634600 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.26502513 2.71774748 12.93884931 T 1 -0.00425300 -0.02343000 -0.00126400 -0.00425300 -0.02343000 -0.00126400 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.39746752 4.77842001 17.05809148 T 2 0.01917700 0.01453300 0.00663700 0.01917700 0.01453300 0.00663700 -C 9.20065251 6.82164691 15.63491016 T 2 0.06495000 0.09349300 -0.10340100 0.06495000 0.09349300 -0.10340100 -C 5.50938584 5.60107398 16.29919021 T 2 -0.00316500 0.01197000 0.00079100 -0.00316500 0.01197000 0.00079100 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-58.78745231 energy=-58.78745231 pbc="T T T" -Bi 5.67944818 7.25030370 12.85880482 T 1 -0.06419100 -0.02861700 0.01951500 -0.06419100 -0.02861700 0.01951500 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.53984296 -0.33060062 15.74972437 T 1 -0.18636900 -0.00889700 0.06814000 -0.18636900 -0.00889700 0.06814000 -Te 5.61516023 4.63039253 14.50844726 T 1 -0.02256300 -0.02401000 0.02435300 -0.02256300 -0.02401000 0.02435300 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 8.11000092 2.23886855 13.41024730 T 1 0.00735700 -0.11170900 0.10446900 0.00735700 -0.11170900 0.10446900 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Bi 1.14068965 7.19996197 12.90843749 T 1 -0.12278800 0.00307700 0.43444400 -0.12278800 0.00307700 0.43444400 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.40430025 0.07703847 14.86390127 T 1 0.06627400 0.02442200 0.09022300 0.06627400 0.02442200 0.09022300 -Te 0.47945694 4.98653764 14.79519311 T 1 -0.13093400 -0.13367400 0.06988800 -0.13093400 -0.13367400 0.06988800 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Tl 3.25758090 2.71431861 12.96178472 T 1 -0.01715200 -0.01010800 0.03111500 -0.01715200 -0.01010800 0.03111500 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -H 5.41282487 4.78242201 17.06330122 T 2 0.03516900 0.00409200 0.00369800 0.03516900 0.00409200 0.00369800 -C 9.32589781 7.02257156 15.14822733 T 2 0.19076100 0.30205800 -0.77719400 0.19076100 0.30205800 -0.77719400 -C 5.50197836 5.59739636 16.29250760 T 2 -0.00960000 -0.01253400 -0.02771100 -0.00960000 -0.01253400 -0.02771100 -19 -Lattice="9.324100494384766 -5.770129841774009e-31 -4.7116686264635655e-15 -1.0684360094250812e-14 8.40602970123291 -0.5219389200210571 -0.0 3.75533920637678e-15 30.6646728515625" Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_energy:R:3:forces:R:3:magmoms:R:1 DFT_energy=-60.03281176 energy=-60.03281176 dipole="_JSON [[0.0, 0.0, 0.0]]" magmom=0.0 free_energy=-60.03568991 pbc="T T T" -Bi 5.38700107 7.25105957 12.72929099 T 1 -0.01591000 0.00070200 0.02391300 -0.01591000 0.00070200 0.02391300 0.00000000 -Bi 7.94435973 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 0.03667400 -0.29455700 1.89728200 0.00000000 -Te 7.14675710 -0.05231556 15.71619222 T 1 0.01349000 -0.01720500 0.02842500 0.01349000 -0.01720500 0.02842500 0.00000000 -Te 5.20996309 4.79162383 14.73588631 T 1 0.00955300 -0.02314100 0.01683100 0.00955300 -0.02314100 0.01683100 0.00000000 -Te 5.61333484 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 0.20628600 -0.25821600 -0.77209600 0.00000000 -Te 7.94435973 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 -0.00587400 0.37747500 -1.04845100 0.00000000 -Tl 8.02244148 2.13505581 13.43921583 T 1 0.00900300 -0.00205400 0.02240800 0.00900300 -0.00205400 0.02240800 0.00000000 -Tl 5.61333484 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 0.00535800 0.28572900 0.29830000 0.00000000 -Bi 0.97262997 7.41953823 13.17767030 T 1 0.03283800 -0.01398200 -0.00366700 0.03283800 -0.01398200 -0.00366700 0.00000000 -Bi 3.28230924 8.25474667 8.58972042 F 0 0.00000000 0.00000000 0.00000000 -0.20047600 -0.26279700 1.48568200 0.00000000 -Te 3.38858624 0.36876454 14.80478965 T 1 -0.02252200 0.02616500 0.00923100 -0.02252200 0.02616500 0.00923100 0.00000000 -Te 1.54784041 4.88769029 15.27401105 T 1 0.02911800 0.00763900 -0.01879400 0.02911800 0.00763900 -0.01879400 0.00000000 -Te 0.95128412 1.22132247 10.87547999 F 0 0.00000000 0.00000000 0.00000000 -0.03825500 -0.27341400 -1.16379900 0.00000000 -Te 3.28230924 5.83138721 10.72422724 F 0 0.00000000 0.00000000 0.00000000 0.00188300 0.27186700 -1.07151000 0.00000000 -Tl 3.12703741 3.06676135 12.86469642 T 1 -0.02601400 -0.00868000 0.01099400 -0.02601400 -0.00868000 0.01099400 0.00000000 -Tl 0.95128412 4.05173176 8.85069018 F 0 0.00000000 0.00000000 0.00000000 -0.04348200 0.20131200 0.28364600 0.00000000 -H 3.65063603 5.63524814 16.80832356 T 2 0.00852800 0.00340700 0.00587200 0.00852800 0.00340700 0.00587200 0.00000000 -C 9.13497107 -0.17679947 15.43010381 T 2 -0.00620200 -0.02349100 -0.01678500 -0.00620200 -0.02349100 -0.01678500 0.00000000 -C 3.48579686 5.13276082 15.84764428 T 2 0.00600400 0.00323800 0.01251800 0.00600400 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Properties=species:S:1:pos:R:3:move_mask:L:1:tags:I:1:DFT_forces:R:3:forces:R:3 DFT_energy=-229.800224 energy=-229.800224 pbc="T T T" -Ge 8.15194924 6.40618359 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 9.80218156 1.73917590 7.71780270 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 2.76531203 9.58486854 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 4.41554423 14.25187598 11.52911084 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 5.84125264 8.33601438 9.62345689 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 1.33960326 15.50072967 13.43476575 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 0.45461543 7.65503727 9.62345689 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -Ge 6.72624095 0.49032222 9.62345760 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -As 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