diff --git a/docs/source/user_guide/benchmarks/nebs.rst b/docs/source/user_guide/benchmarks/nebs.rst index e081babf1..797239a95 100644 --- a/docs/source/user_guide/benchmarks/nebs.rst +++ b/docs/source/user_guide/benchmarks/nebs.rst @@ -46,3 +46,42 @@ 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 three surface reactions (adsorption/desorption, dissociation, transfer) from OC20NEB dataset. + +Metrics +------- + +1. Activation barrier error + +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. + +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 +------------------ + +Slow: tests are likely to take more than 2 hours to run on single GPU. + +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 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..064ef8949 --- /dev/null +++ b/ml_peg/analysis/nebs/surface_reaction/analyse_surface_reaction.py @@ -0,0 +1,151 @@ +"""Analyse Li diffusion benchmark.""" + +from __future__ import annotations + +from pathlib import Path + +from ase.io import read, write +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 +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) +DATA_PATH = CALCS_ROOT / "nebs" / "surface_reaction" / "data" +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 = { + "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. + + Parameters + ---------- + model + Name of MLIP. + reaction + Reaction id for NEB. + """ + + @plot_scatter( + filename=OUT_PATH / f"figure_{model}_neb_{reaction}.json", + title=f"NEB path {reaction}", + 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_{reaction}-{model}.xyz", + CALC_PATH / f"{reaction}_{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}-{reaction}.xyz", structs) + + return results + + plot_neb() + + +@pytest.fixture +def barrier_error() -> dict[str, dict[str, float]]: + """ + Get error in energy barrier for all reactions. + + 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: + 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 + + +@pytest.fixture +@build_table( + filename=OUT_PATH / "surface_reaction_metrics_table.json", + metric_tooltips=DEFAULT_TOOLTIPS, + thresholds=DEFAULT_THRESHOLDS, +) +def metrics(barrier_error: dict[str, dict[str, float]]) -> dict[str, dict]: + """ + Get all surface reactions metrics. + + Parameters + ---------- + barrier_error + Activation barriers for all reactions and all models. + + Returns + ------- + dict[str, dict] + Metric names and values for all models. + """ + metrics_dict = {} + for reaction in REACTIONS: + metrics_dict[f"{reaction} barrier error"] = { + model: barrier_error[model][reaction] for model in MODELS + } + return metrics_dict + + +def test_surface_reaction(metrics: dict[str, dict]) -> None: + """ + Run surface reaction test. + + Parameters + ---------- + metrics + All surface reaction 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..223608015 --- /dev/null +++ b/ml_peg/analysis/nebs/surface_reaction/metrics.yml @@ -0,0 +1,19 @@ +metrics: + desorption_ood_87_9841_0_111-1 barrier error: + good: 0.1 + 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: 0.5 + 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: 0.5 + 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 new file mode 100644 index 000000000..e31db7473 --- /dev/null +++ b/ml_peg/app/nebs/surface_reaction/app_surface_reaction.py @@ -0,0 +1,106 @@ +"""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" + +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.""" + + def register_callbacks(self) -> None: + """Register callbacks to app.""" + scatter_plots = { + model: { + 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 + } + + # Assets dir will be parent directory + assets_dir = "assets/nebs/surface_reaction" + structs = { + model: { + f"{rxn} barrier error": f"{assets_dir}/{model}/{model}-{rxn}.xyz" + for rxn in REACTIONS + } + 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 reaction in REACTIONS: + struct_from_scatter( + scatter_id=f"{BENCHMARK_NAME}-{model}-figure-{reaction}", + struct_id=f"{BENCHMARK_NAME}-struct-placeholder", + structs=structs[model][f"{reaction} barrier error"], + mode="traj", + ) + + +def get_app() -> SurfaceReactionApp: + """ + Get Li diffusion benchmark app layout and callback registration. + + Returns + ------- + SurfaceReactionApp + 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) 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..192fc5113 --- /dev/null +++ b/ml_peg/calcs/nebs/surface_reaction/calc_surface_reaction.py @@ -0,0 +1,232 @@ +"""Run calculations for Surface reaction tests.""" + +from __future__ import annotations + +from pathlib import Path + +from ase import Atoms +from ase.constraints import FixAtoms +from ase.io import read, write +from ase.mep.dyneb import DyNEB +from ase.mep.neb import idpp_interpolate, interpolate +from ase.optimize import BFGS +import pytest + +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" + +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", + #'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_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', + # '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', +] + + +@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.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 struct in [initial, final]: + struct.calc = calc + struct.constraints = [FixAtoms(indices=fix_indices)] + opt = BFGS(struct) + 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: + struct.calc = calc + + interpolations[f"{reaction}-{model_name}"] = images + return interpolations + + +@pytest.mark.slow +@pytest.mark.parametrize("model_name", MODELS) +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 + ---------- + 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, + ) + 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 surface reactions dissociation_ood_268_6292_46_211-5. + + Parameters + ---------- + 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, + ) + 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 + ---------- + 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, + ) + 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"transfer_id_601_1482_1_211-5_{model_name}.xyz", neb.images) 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 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0.00000000 0.00000000 -0.03051000 0.57313800 -0.65097000 0.00000000 +Nb 7.77858019 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 0.01640200 -0.46136900 -0.32021900 0.00000000 +Nb 7.79608982 6.47826031 16.04198509 T 1 -0.00628200 -0.00492700 -0.01014300 -0.00628200 -0.00492700 -0.01014300 0.00000000 +Si 7.80417940 3.64515464 16.77364775 T 1 0.00446800 0.00804600 -0.01215600 0.00446800 0.00804600 -0.01215600 0.00000000 +Si 7.77858019 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.00869800 0.01441400 0.05259000 0.00000000 +Ge 5.18571997 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01448500 -0.16082400 -0.16416600 0.00000000 +Ge 5.16939644 0.00081111 16.88701481 T 1 0.00586100 -0.00774200 -0.00903500 0.00586100 -0.00774200 -0.00903500 0.00000000 +Nb 9.05220127 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.03416600 0.10180900 1.34062600 0.00000000 +Nb 9.05220127 9.16714478 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 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-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 -0.00271300 0.00128200 -0.00398400 -0.00271300 +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 5.06037256 2.62418837 17.73898376 T 1 -0.01007800 -0.00306900 0.00217200 -0.01007800 -0.00306900 0.00217200 +Nb 5.18571997 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.80174153 1.15488123 17.74345391 T 1 -0.00189500 0.00158800 0.00504800 -0.00189500 0.00158800 0.00504800 +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 5.17936942 4.55872543 16.04781234 T 1 0.00222600 -0.00125200 0.00345700 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 0.00000000 0.00000000 +Nb 5.08375212 9.95443241 17.74309028 T 1 -0.00943200 0.00602000 0.00256600 -0.00943200 0.00602000 0.00256600 +Nb 5.18571997 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 7.81311789 8.49184379 17.74850091 T 1 0.00072400 -0.00401800 0.00231900 0.00072400 -0.00401800 0.00231900 +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 5.17771268 11.89211712 16.04820398 T 1 0.00187800 0.00479100 0.00157500 0.00187800 0.00479100 0.00157500 +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 7.78289591 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 0.00049700 +Nb -0.00000000 6.43312931 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62282289 1.16335587 17.75978111 T 1 0.00192600 0.00276900 -0.00255600 0.00192600 0.00276900 -0.00255600 +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 10.36473551 4.55555214 16.04779598 T 1 0.00002000 0.00331800 -0.00382700 0.00002000 0.00331800 -0.00382700 +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 2.59947308 6.47151163 16.04721518 T 1 0.00071800 0.00096600 -0.00047600 0.00071800 0.00096600 -0.00047600 +Si 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 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5.17975823 4.55621558 16.04718448 T 1 0.00096400 -0.00087900 0.00063900 0.00096400 -0.00087900 0.00063900 +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 7.78515004 6.47121767 16.04740809 T 1 0.00154500 -0.00088000 0.00108700 0.00154500 -0.00088000 0.00108700 +Si 7.77577815 3.64542709 16.78372724 T 1 -0.00058900 0.00050200 -0.00033800 -0.00058900 0.00050200 -0.00033800 +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 5.18912799 0.00576630 16.89481949 T 1 0.00211000 -0.00115300 -0.00029600 0.00211000 -0.00115300 -0.00029600 +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 5.08009894 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 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 7.78510244 13.80495132 16.04753174 T 1 0.00071100 0.00169000 -0.00020100 0.00071100 0.00169000 -0.00020100 +Si 7.77602126 10.97909598 16.78424968 T 1 -0.00056100 0.00015700 -0.00054700 -0.00056100 0.00015700 -0.00054700 +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 5.19119419 7.33966560 16.89500812 T 1 0.00282100 -0.00022900 -0.00040800 0.00282100 -0.00022900 -0.00040800 +C 1.49729156 2.09648832 21.64822041 T 2 0.00223200 -0.01798200 -0.03659300 0.00223200 -0.01798200 -0.03659300 +O 0.83554452 2.75793780 22.31757795 T 2 0.01394300 -0.00105900 -0.02689100 0.01394300 -0.00105900 -0.02689100 +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=-526.38312644 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 1.31923878 1.83342886 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 10.36475075 4.55537601 16.04757029 T 1 0.00004700 -0.00056700 -0.00132500 0.00004700 -0.00056700 -0.00132500 +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 2.59946375 6.47143272 16.04724126 T 1 0.00104500 0.00002100 -0.00014300 0.00104500 0.00002100 -0.00014300 +Si 2.59059495 3.64544317 16.78381108 T 1 -0.00036600 -0.00216200 0.00086700 -0.00036600 -0.00216200 0.00086700 +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 0.00652446 0.00578111 16.89451414 T 1 -0.00110400 0.00072900 0.00089800 -0.00110400 0.00072900 0.00089800 +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 10.26471127 9.95305257 17.74341901 T 1 -0.00725900 0.00039500 0.00310100 -0.00725900 0.00039500 0.00310100 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Nb 2.62824103 8.49057529 17.74617092 T 1 0.00282300 0.00004100 0.00076700 0.00282300 0.00004100 0.00076700 +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 10.36527707 11.88897235 16.04767054 T 1 -0.00076500 -0.00057700 0.00162500 -0.00076500 -0.00057700 0.00162500 +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 2.59928738 13.80600765 16.04864588 T 1 -0.00045600 -0.00211300 -0.00420300 -0.00045600 -0.00211300 -0.00420300 +Si 2.59068632 10.97939369 16.78393619 T 1 -0.00166300 -0.00048500 -0.00089700 -0.00166300 -0.00048500 -0.00089700 +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 0.00568753 7.33908378 16.89476140 T 1 0.00148200 0.00104300 0.00008700 0.00148200 0.00104300 0.00008700 +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 5.07926172 2.62006269 17.74160868 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 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0.00000000 +Nb 2.59285998 2.73401499 12.35951710 F 0 0.00000000 0.00000000 0.00000000 -0.01944800 -0.44691600 -0.32021700 0.00000000 +Nb 2.60749819 6.47210263 16.04841474 T 1 -0.01299300 -0.00683800 -0.00321200 -0.01299300 -0.00683800 -0.00321200 0.00000000 +Si 2.59565290 3.64976992 16.78237281 T 1 -0.00945200 -0.01731000 0.00561800 -0.00945200 -0.01731000 0.00561800 0.00000000 +Si 2.59285998 0.00000000 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.01380800 0.02671100 0.06451200 0.00000000 +Ge -0.00000000 3.66685772 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01761600 -0.14601700 -0.14931400 0.00000000 +Ge 0.01269214 0.00451037 16.89509698 T 1 0.00121100 0.00790800 0.00233600 0.00121100 0.00790800 0.00233600 0.00000000 +Nb 3.86648130 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 0.05859000 0.12332700 1.36149700 0.00000000 +Nb 3.86648130 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 0.56876700 -0.01103200 -0.62029400 0.00000000 +Nb 10.20457038 9.95234047 17.75203010 T 1 0.03696300 -0.00896200 0.00568600 0.03696300 -0.00896200 0.00568600 0.00000000 +Nb -0.00000000 13.76684475 14.19294548 F 0 0.00000000 0.00000000 0.00000000 -0.02466700 -0.13570600 -0.06033900 0.00000000 +Nb 2.66144541 8.49163919 17.75145933 T 1 -0.03669900 0.00871800 -0.00937400 -0.03669900 0.00871800 -0.00937400 0.00000000 +Nb 2.59285998 11.93341637 14.22520256 F 0 0.00000000 0.00000000 0.00000000 0.01553900 -0.04958500 -0.45690100 0.00000000 +Nb 1.31923878 12.83400249 11.45893097 F 0 0.00000000 0.00000000 0.00000000 -0.03678300 0.09596700 1.32608900 0.00000000 +Nb 1.31923878 9.16714478 15.12578869 F 0 0.00000000 0.00000000 0.00000000 -0.55326700 0.01386800 -0.45725900 0.00000000 +Nb 10.36015119 11.88670926 16.05305227 T 1 0.01042500 0.01630900 -0.02335200 0.01042500 0.01630900 -0.02335200 0.00000000 +Nb -0.00000000 8.23430157 12.39177322 F 0 0.00000000 0.00000000 0.00000000 0.00824800 0.55945800 -0.67030500 0.00000000 +Nb 2.59285998 10.06773090 12.35951710 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7.79031871 13.80771152 16.04880472 T 1 -0.00263800 -0.02472500 -0.01823000 -0.00263800 -0.02472500 -0.01823000 0.00000000 +Si 7.77333272 10.98426182 16.78005820 T 1 0.00224600 -0.00994400 0.00133200 0.00224600 -0.00994400 0.00133200 0.00000000 +Si 7.77858019 7.33371544 13.29235935 F 0 0.00000000 0.00000000 0.00000000 0.01446700 0.01642900 0.07741400 0.00000000 +Ge 5.18571997 11.00057316 13.29235935 F 0 0.00000000 0.00000000 0.00000000 -0.01799300 -0.13548400 -0.13922300 0.00000000 +Ge 5.20148451 7.33925242 16.89631178 T 1 -0.00706700 0.00145800 0.00182700 -0.00706700 0.00145800 0.00182700 0.00000000 +C 1.52595158 2.19034755 22.34520692 T 2 0.01497400 -0.01978300 -0.02818600 0.01497400 -0.01978300 -0.02818600 0.00000000 +O 0.73080076 2.78891108 22.91851400 T 2 -0.02390200 0.00068400 -0.00501700 -0.02390200 0.00068400 -0.00501700 0.00000000 diff --git a/ml_peg/calcs/nebs/surface_reaction/data/dissociation_ood_268_6292_46_211-5.xyz 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0.00000000 +Mo 10.38030861 11.97937525 14.22502846 T 1 0.00776400 -0.00539600 0.02916400 0.00776400 -0.00539600 0.02916400 0.00000000 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.36286800 0.03009400 0.41227500 0.00000000 +Mo 7.15467077 11.95238817 15.11298850 T 1 0.03475400 -0.00018800 0.01552700 0.03475400 -0.00018800 0.01552700 0.00000000 +Mo 4.53986657 19.17742920 10.75474668 F 0 0.00000000 0.00000000 0.00000000 0.07712200 -0.00258100 -1.93145200 0.00000000 +Mo 7.80197895 19.17742920 9.89866465 F 0 0.00000000 0.00000000 0.00000000 0.16417100 0.01131400 -0.04393500 0.00000000 +Mo 11.06409085 19.17742920 9.04258174 F 0 0.00000000 0.00000000 0.00000000 0.02040000 -0.05540100 -0.27068100 0.00000000 +Mo 2.66168082 11.96658421 10.24109769 F 0 0.00000000 0.00000000 0.00000000 0.04850400 -0.01635600 0.16625100 0.00000000 +Mo 5.92379296 11.96658421 9.38501477 F 0 0.00000000 0.00000000 0.00000000 0.11038100 -0.03490300 -0.11701200 0.00000000 +Mo 8.29623830 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0.00000000 +Te 3.60713862 10.67762985 14.66441237 T 1 -0.00112900 0.00090000 -0.02337500 -0.00112900 0.00090000 -0.02337500 0.00000000 +Te 6.85661968 10.03237783 13.23014597 T 1 0.00520400 -0.01415700 0.02334300 0.00520400 -0.01415700 0.02334300 0.00000000 +Te 9.08308846 10.19705545 15.85629801 T 1 0.00823500 -0.00457700 -0.01241900 0.00823500 -0.00457700 -0.01241900 0.00000000 +Te 3.58047067 13.40881939 14.56287452 T 1 0.01513500 -0.02344000 0.00569400 0.01513500 -0.02344000 0.00569400 0.00000000 +Te 6.86474997 13.87796310 13.23650602 T 1 0.01294000 0.02252200 0.02285300 0.01294000 0.02252200 0.02285300 0.00000000 +Te 9.06356735 13.72263516 15.85687405 T 1 0.00245500 -0.02667900 -0.01739500 0.00245500 -0.02667900 -0.01739500 0.00000000 +Te 4.53986657 10.06948376 10.75474668 F 0 0.00000000 0.00000000 0.00000000 -0.08532800 0.01856200 0.34548400 0.00000000 +Te 7.80197895 10.06948376 9.89866465 F 0 0.00000000 0.00000000 0.00000000 -0.06003400 -0.03082000 -0.00710300 0.00000000 +Te 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6.64555186 F 0 0.00000000 0.00000000 0.00000000 -0.20288400 -0.45381800 -1.21365000 0.00000000 +Te 2.16742146 13.86539745 8.35771585 F 0 0.00000000 0.00000000 0.00000000 0.15092500 -0.27352000 -0.55695700 0.00000000 +N 6.09927777 11.97135147 16.52628598 T 2 0.00452000 -0.00048300 -0.00556500 0.00452000 -0.00048300 -0.00556500 0.00000000 +H 5.64927194 11.99689610 17.44981351 T 2 0.01874000 -0.00648000 0.00773800 0.01874000 -0.00648000 0.00773800 0.00000000 +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=-324.55747535 energy=-324.55747535 pbc="T T T" +Mo 3.93164325 19.15504375 13.57158974 T 1 0.00339900 -0.00262500 0.00271900 0.00339900 -0.00262500 0.00271900 +Mo 6.65257352 19.18770464 12.90266833 T 1 0.00002600 0.00046200 0.00153000 0.00002600 0.00046200 0.00153000 +Mo 10.22611305 19.18404178 12.27471064 T 1 0.00484700 0.00484500 -0.00053200 0.00484700 0.00484500 -0.00053200 +Mo 10.43748007 11.96790418 14.22804292 T 1 -0.00693100 0.00619400 0.00898200 -0.00693100 0.00619400 0.00898200 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.25195417 11.98660783 15.09068114 T 1 -0.01735700 0.02098600 0.04644600 -0.01735700 0.02098600 0.04644600 +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 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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=-324.20238362 energy=-324.20238362 pbc="T T T" +Mo 3.93274751 19.15304730 13.57184754 T 1 -0.00000600 0.00105500 0.00156700 -0.00000600 0.00105500 0.00156700 +Mo 6.65283112 19.18743740 12.90266362 T 1 -0.00085300 0.00045600 0.00073700 -0.00085300 0.00045600 0.00073700 +Mo 10.22649830 19.18451905 12.27405824 T 1 0.00001100 0.00037100 0.00183300 0.00001100 0.00037100 0.00183300 +Mo 10.44201339 11.95810664 14.22167697 T 1 0.01234000 -0.00935200 0.00401800 0.01234000 -0.00935200 0.00401800 +Mo 5.03412640 11.96658421 12.63812757 F 0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Mo 7.26105595 11.94855772 15.02556240 T 1 0.03008900 0.01433100 -0.04729900 0.03008900 0.01433100 -0.04729900 +Mo 4.53986657 19.17742920 10.75474668 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 +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 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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 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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=-323.34487219 energy=-323.34487219 pbc="T T T" +Mo 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 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