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Binary compound #33

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4b331bd
init
rayzxu Apr 12, 2025
6f2e93e
ADD MIT LICENSE
rayzxu Apr 12, 2025
2f40b12
init crystalrelax recipes
rayzxu Apr 13, 2025
8cfc775
update: accuracy metrics
rayzxu Apr 13, 2025
472b331
fixed: init src_train_file, tgt_train_file, src_test_file, tgt_test_file
rayzxu Apr 13, 2025
db78cfa
fixed: init log_custom_metrics, custom_metrics
rayzxu Apr 13, 2025
04c3869
fixed: read_files format issue fixed
rayzxu Apr 13, 2025
7795009
add: document
rayzxu Apr 24, 2025
ff78f8f
update: create new reward werver instead of using container
Apr 24, 2025
abb3a1c
add: result and validation
rayzxu Apr 24, 2025
be51e6f
fix image display in docs and add task to modules.rst
doncamilom Apr 26, 2025
4249003
remove log file from repo
rayzxu Apr 26, 2025
07e43ce
add ignore for the log file
rayzxu Apr 26, 2025
f6822d3
add: motivation how this model will be used: By pre-relax save time f…
rayzxu May 1, 2025
79d9563
feat: update relaxing evaluation method
rayzxu Aug 6, 2025
6a20807
feat: CMG tasks
rayzxu Aug 6, 2025
6d14dd1
update: evaluation methods
rayzxu Sep 21, 2025
429d541
fixed: remove typo
rayzxu Sep 21, 2025
478e405
Run black and isort for CI compliance
doncamilom Apr 6, 2026
070c0df
Add spacegroups.txt to dataset directory
rayzxu Apr 6, 2026
fcd9736
Delete duplicate files (reward_server.py = app.py) and remove files …
rayzxu Apr 6, 2026
fefa37b
Add src/open_r1/tasks/crystal_structure/__init__.py
rayzxu Apr 6, 2026
842dba8
remove cmg task from CrR
rayzxu Apr 6, 2026
0a67a81
Cache MACE calculator (class-level, not per-call)
rayzxu Apr 6, 2026
a5b6135
Add all dependencies to setup.py (mace-torch, gemmi, smact, pymatgen…
rayzxu Apr 6, 2026
b6167c0
remove CMG from CrR
rayzxu Apr 6, 2026
539364e
Make heavy material-science imports lazy for CI compatibility
doncamilom Apr 6, 2026
c5eaec6
Fix remaining lint and test import issues
doncamilom Apr 6, 2026
bca33d9
fixed: remove files no longer used
rayzxu Apr 6, 2026
f501978
Remove debug print statements
rayzxu Apr 6, 2026
41b060a
fixed: Fix copy-pasted SMILES description in crystalrelax.rst
rayzxu Apr 6, 2026
54b9129
Fix regressions against main, add expand_path, clean up duplicates
doncamilom Apr 6, 2026
85a66af
Add CrR demo fixture, remove orphaned CMG recipe, guard download
doncamilom Apr 6, 2026
d251b03
Expand CrR fixture to 50 rows (40 train + 10 test)
doncamilom Apr 6, 2026
dcbe485
feat: release dataset publicly
rayzxu Apr 7, 2026
4a0f09e
feat: update Reward Functions
rayzxu Apr 7, 2026
2273b6b
feat: figshare dataset
rayzxu Apr 7, 2026
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3 changes: 3 additions & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -193,3 +193,6 @@ core*
*.ipynb
slurm_logs/*.out
slurm_logs/*.err

# BINARY COMPOUND EXPERIMENT LOG FILES
src/open_r1/tasks/crystal_structure/reward_server/reward_logs/
60 changes: 60 additions & 0 deletions demo/crystalrelax_tiny/src-test.txt
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serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.57000000 b 4.57000000 c 4.57000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.58000000 b 6.58000000 c 6.58000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.57000000 b 4.57000000 c 4.57000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.58000000 b 6.58000000 c 6.58000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.57000000 b 4.57000000 c 4.57000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.58000000 b 6.58000000 c 6.58000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.57000000 b 4.57000000 c 4.57000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.58000000 b 6.58000000 c 6.58000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.57000000 b 4.57000000 c 4.57000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.58000000 b 6.58000000 c 6.58000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

240 changes: 240 additions & 0 deletions demo/crystalrelax_tiny/src-train.txt
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serialized_cif formula Na 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.69000000 b 5.69000000 c 5.69000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Na 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Mg 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.21000000 b 4.21000000 c 4.21000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Mg 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ca 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.81000000 b 4.81000000 c 4.81000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ca 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Zn 1_int S 1_int
space_group_symbol F-43m_sg
lattice_parameters a 5.41000000 b 5.41000000 c 5.41000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Zn 4_int 0.00000000 0.00000000 0.00000000
S 4_int 0.25000000 0.25000000 0.25000000

serialized_cif formula Li 1_int F 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.03000000 b 4.03000000 c 4.03000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Li 4_int 0.00000000 0.00000000 0.00000000
F 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula K 1_int Br 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.60000000 b 6.60000000 c 6.60000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
K 4_int 0.00000000 0.00000000 0.00000000
Br 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ba 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.52000000 b 5.52000000 c 5.52000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ba 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Sr 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.16000000 b 5.16000000 c 5.16000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Sr 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Na 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.69000000 b 5.69000000 c 5.69000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Na 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Mg 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.21000000 b 4.21000000 c 4.21000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Mg 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ca 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.81000000 b 4.81000000 c 4.81000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ca 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Zn 1_int S 1_int
space_group_symbol F-43m_sg
lattice_parameters a 5.41000000 b 5.41000000 c 5.41000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Zn 4_int 0.00000000 0.00000000 0.00000000
S 4_int 0.25000000 0.25000000 0.25000000

serialized_cif formula Li 1_int F 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.03000000 b 4.03000000 c 4.03000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Li 4_int 0.00000000 0.00000000 0.00000000
F 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula K 1_int Br 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.60000000 b 6.60000000 c 6.60000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
K 4_int 0.00000000 0.00000000 0.00000000
Br 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ba 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.52000000 b 5.52000000 c 5.52000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ba 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Sr 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.16000000 b 5.16000000 c 5.16000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Sr 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Na 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.69000000 b 5.69000000 c 5.69000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Na 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Mg 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.21000000 b 4.21000000 c 4.21000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Mg 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ca 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.81000000 b 4.81000000 c 4.81000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ca 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Zn 1_int S 1_int
space_group_symbol F-43m_sg
lattice_parameters a 5.41000000 b 5.41000000 c 5.41000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Zn 4_int 0.00000000 0.00000000 0.00000000
S 4_int 0.25000000 0.25000000 0.25000000

serialized_cif formula Li 1_int F 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.03000000 b 4.03000000 c 4.03000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Li 4_int 0.00000000 0.00000000 0.00000000
F 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula K 1_int Br 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.60000000 b 6.60000000 c 6.60000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
K 4_int 0.00000000 0.00000000 0.00000000
Br 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ba 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.52000000 b 5.52000000 c 5.52000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ba 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Sr 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.16000000 b 5.16000000 c 5.16000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Sr 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Na 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.69000000 b 5.69000000 c 5.69000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Na 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Mg 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.21000000 b 4.21000000 c 4.21000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Mg 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ca 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.81000000 b 4.81000000 c 4.81000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ca 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Zn 1_int S 1_int
space_group_symbol F-43m_sg
lattice_parameters a 5.41000000 b 5.41000000 c 5.41000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Zn 4_int 0.00000000 0.00000000 0.00000000
S 4_int 0.25000000 0.25000000 0.25000000

serialized_cif formula Li 1_int F 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.03000000 b 4.03000000 c 4.03000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Li 4_int 0.00000000 0.00000000 0.00000000
F 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula K 1_int Br 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.60000000 b 6.60000000 c 6.60000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
K 4_int 0.00000000 0.00000000 0.00000000
Br 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ba 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.52000000 b 5.52000000 c 5.52000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ba 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Sr 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.16000000 b 5.16000000 c 5.16000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Sr 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Na 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.69000000 b 5.69000000 c 5.69000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Na 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Mg 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.21000000 b 4.21000000 c 4.21000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Mg 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ca 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.81000000 b 4.81000000 c 4.81000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ca 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Zn 1_int S 1_int
space_group_symbol F-43m_sg
lattice_parameters a 5.41000000 b 5.41000000 c 5.41000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Zn 4_int 0.00000000 0.00000000 0.00000000
S 4_int 0.25000000 0.25000000 0.25000000

serialized_cif formula Li 1_int F 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 4.03000000 b 4.03000000 c 4.03000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Li 4_int 0.00000000 0.00000000 0.00000000
F 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula K 1_int Br 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.60000000 b 6.60000000 c 6.60000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
K 4_int 0.00000000 0.00000000 0.00000000
Br 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Ba 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.52000000 b 5.52000000 c 5.52000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Ba 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Sr 1_int O 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 5.16000000 b 5.16000000 c 5.16000000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Sr 4_int 0.00000000 0.00000000 0.00000000
O 4_int 0.50000000 0.50000000 0.50000000

60 changes: 60 additions & 0 deletions demo/crystalrelax_tiny/tgt-test.txt
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serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.56700000 b 4.56700000 c 4.56700000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.57800000 b 6.57800000 c 6.57800000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.56700000 b 4.56700000 c 4.56700000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.57800000 b 6.57800000 c 6.57800000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.56700000 b 4.56700000 c 4.56700000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.57800000 b 6.57800000 c 6.57800000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.56700000 b 4.56700000 c 4.56700000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.57800000 b 6.57800000 c 6.57800000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Cs 1_int I 1_int
space_group_symbol Pm-3m_sg
lattice_parameters a 4.56700000 b 4.56700000 c 4.56700000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Cs 1_int 0.00000000 0.00000000 0.00000000
I 1_int 0.50000000 0.50000000 0.50000000

serialized_cif formula Rb 1_int Cl 1_int
space_group_symbol Fm-3m_sg
lattice_parameters a 6.57800000 b 6.57800000 c 6.57800000 alpha 90.00000000 beta 90.00000000 gamma 90.00000000
Rb 4_int 0.00000000 0.00000000 0.00000000
Cl 4_int 0.50000000 0.50000000 0.50000000

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