Dataset Preview
The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError
Exception: DatasetGenerationCastError
Message: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 10 new columns ({'Unnamed: 0.1', 'cif.conv', 'e_above_hull', 'spacegroup.number', 'formation_energy_per_atom', 'spacegroup.number.conv', 'band_gap', 'Unnamed: 0', 'pretty_formula', 'elements'}) and 8 missing columns ({'energy_above_hull', 'dft_mag_density', 'dft_bulk_modulus', 'dft_band_gap', 'chemical_system', 'ml_bulk_modulus', 'space_group', 'hhi_score'}).
This happened while the csv dataset builder was generating data using
hf://datasets/joshrosie/crystalite-datasets/mp20/raw/train.csv (at revision 7c9e20f63566808f62f9e0fd1ae69c7c084ac797), [/tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/alex_mp20/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/alex_mp20/raw/train.csv), /tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mp20/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mp20/raw/train.csv), /tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mpts_52/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mpts_52/raw/train.csv)]
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1890, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 760, in write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2272, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2218, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
Unnamed: 0.1: int64
Unnamed: 0: int64
material_id: string
formation_energy_per_atom: double
band_gap: double
pretty_formula: string
e_above_hull: double
elements: string
cif: string
spacegroup.number: int64
spacegroup.number.conv: int64
cif.conv: string
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 1754
to
{'cif': Value('string'), 'material_id': Value('string'), 'space_group': Value('string'), 'chemical_system': Value('string'), 'energy_above_hull': Value('float64'), 'dft_band_gap': Value('float64'), 'dft_bulk_modulus': Value('float64'), 'dft_mag_density': Value('float64'), 'hhi_score': Value('float64'), 'ml_bulk_modulus': Value('float64')}
because column names don't match
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1347, in compute_config_parquet_and_info_response
parquet_operations = convert_to_parquet(builder)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 980, in convert_to_parquet
builder.download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 884, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 947, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1739, in _prepare_split
for job_id, done, content in self._prepare_split_single(
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1892, in _prepare_split_single
raise DatasetGenerationCastError.from_cast_error(
datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
All the data files must have the same columns, but at some point there are 10 new columns ({'Unnamed: 0.1', 'cif.conv', 'e_above_hull', 'spacegroup.number', 'formation_energy_per_atom', 'spacegroup.number.conv', 'band_gap', 'Unnamed: 0', 'pretty_formula', 'elements'}) and 8 missing columns ({'energy_above_hull', 'dft_mag_density', 'dft_bulk_modulus', 'dft_band_gap', 'chemical_system', 'ml_bulk_modulus', 'space_group', 'hhi_score'}).
This happened while the csv dataset builder was generating data using
hf://datasets/joshrosie/crystalite-datasets/mp20/raw/train.csv (at revision 7c9e20f63566808f62f9e0fd1ae69c7c084ac797), [/tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/alex_mp20/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/alex_mp20/raw/train.csv), /tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mp20/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mp20/raw/train.csv), /tmp/hf-datasets-cache/medium/datasets/62016976225450-config-parquet-and-info-joshrosie-crystalite-data-f6e4a0ba/hub/datasets--joshrosie--crystalite-datasets/snapshots/7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mpts_52/raw/train.csv (origin=hf://datasets/joshrosie/crystalite-datasets@7c9e20f63566808f62f9e0fd1ae69c7c084ac797/mpts_52/raw/train.csv)]
Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
cif string | material_id string | space_group string | chemical_system string | energy_above_hull float64 | dft_band_gap float64 | dft_bulk_modulus float64 | dft_mag_density float64 | hhi_score float64 | ml_bulk_modulus float64 |
|---|---|---|---|---|---|---|---|---|---|
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04997384
_cell_length_b 4.04997384
_cell_length_c 6.68395700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge
... | mp-1007760 | P6_3/mmc | Ge | 0.008024 | 0 | 58.954219 | 0 | 1,900 | 59.947903 |
# generated using pymatgen
data_Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08071612
_cell_length_b 4.08071612
_cell_length_c 13.24792600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ge... | mp-1091415 | P6_3/mmc | Ge | 0 | 0 | null | 0 | 1,900 | 58.70816 |
# generated using pymatgen
data_Pd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12818113
_cell_length_b 6.30997449
_cell_length_c 6.30997449
_cell_angle_alpha 107.64588639
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002297858> | Cmmm | O-Pd | 0 | null | null | 0.000001 | 6,619.885814 | 169.217133 |
# generated using pymatgen
data_Zr3Ti
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18990996
_cell_length_b 5.03891149
_cell_length_c 5.47743577
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | alex<agm001827697> | Pmm2 | Ti-Zr | 0.046593 | null | null | -0.000004 | 2,451.131589 | 97.83326 |
# generated using pymatgen
data_NdNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25979418
_cell_length_b 4.25979418
_cell_length_c 8.16926215
_cell_angle_alpha 105.11283999
_cell_angle_beta 105.11283998
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002295859> | I4_1md | Nd-Ni-Sb | 0.038214 | null | null | -0 | 2,923.276092 | 84.285477 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16427429
_cell_length_b 3.16427429
_cell_length_c 14.70977100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1094569 | P-3m1 | Li-Mg | 0.041372 | 0 | null | -0.000019 | 1,845.049362 | 20.420931 |
# generated using pymatgen
data_TbMgZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37841086
_cell_length_b 5.37841086
_cell_length_c 5.37841086
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002221446> | F-43m | Mg-Tb-Zn | 0.065664 | null | null | 0 | 2,252.203353 | 58.979637 |
# generated using pymatgen
data_TbMgZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42819450
_cell_length_b 4.42819450
_cell_length_c 6.71582381
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003751607> | P6/mmm | Mg-Tb-Zn | 0.014298 | null | null | -0.000456 | 2,252.203353 | 63.387833 |
# generated using pymatgen
data_Tb2MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73792079
_cell_length_b 5.19686123
_cell_length_c 5.19686123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001215015> | P4/mmm | Mg-Tb-Zn | 0.056845 | null | null | -0.000002 | 2,752.364888 | 50.468121 |
# generated using pymatgen
data_Tb2MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61969338
_cell_length_b 3.61969338
_cell_length_c 7.70331389
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001139177> | P4/mmm | Mg-Tb-Zn | 0.027274 | null | null | 0.001118 | 2,752.364888 | 42.317913 |
# generated using pymatgen
data_Tb2MgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20854879
_cell_length_b 5.20854879
_cell_length_c 5.20854879
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001094219> | Fm-3m | Mg-Tb-Zn | 0.057875 | null | null | 0.00053 | 2,752.364888 | 50.969925 |
# generated using pymatgen
data_Tb2MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91994392
_cell_length_b 7.79408222
_cell_length_c 7.79408222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002221439> | P4/mbm | Mg-Tb-Zn | 0.025589 | null | null | -0.000002 | 2,634.488704 | 64.781311 |
# generated using pymatgen
data_Tb2MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49518384
_cell_length_b 5.67774465
_cell_length_c 5.67774465
_cell_angle_alpha 65.36691244
_cell_angle_beta 66.68038002
_cell_angle_gamma 66.68038002
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002344158> | Immm | Mg-Tb-Zn | 0.07245 | null | null | 0.000199 | 2,634.488704 | 56.902267 |
# generated using pymatgen
data_Tb3Mg2Zn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55209213
_cell_length_b 5.13652979
_cell_length_c 10.66308090
_cell_angle_alpha 103.93705595
_cell_angle_beta 99.58788809
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003328641> | Immm | Mg-Tb-Zn | 0.075007 | null | null | 0.000208 | 2,598.542328 | 58.910198 |
# generated using pymatgen
data_Tb4MgZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57169903
_cell_length_b 3.57169903
_cell_length_c 17.38521146
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003645304> | P4/mmm | Mg-Tb-Zn | 0.058066 | null | null | 0.001328 | 2,638.37561 | 72.678596 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03963800
_cell_length_b 5.83837013
_cell_length_c 7.51082844
_cell_angle_alpha 106.42167407
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.08879134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1094601 | C2/m | Li-Mg | 0.009168 | 0 | null | -0.000123 | 1,845.049362 | 21.328773 |
# generated using pymatgen
data_Tb2MgZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50114337
_cell_length_b 3.50114337
_cell_length_c 10.52835245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003435598> | P4/mmm | Mg-Tb-Zn | 0.092642 | null | null | 0.000814 | 2,545.254463 | 64.194702 |
# generated using pymatgen
data_Tb2MgZn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13794376
_cell_length_b 4.13794376
_cell_length_c 11.25774951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003511031> | P-4m2 | Mg-Tb-Zn | 0.046451 | null | null | 0.000137 | 2,334.23215 | 65.479164 |
# generated using pymatgen
data_Tb2Mg3Zn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43767398
_cell_length_b 5.66506543
_cell_length_c 7.18279253
_cell_angle_alpha 97.85515395
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.05846061
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003307392> | C2/m | Mg-Tb-Zn | 0.084648 | null | null | 0.000102 | 2,435.560908 | 48.765774 |
# generated using pymatgen
data_Tb3Mg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69573578
_cell_length_b 3.69573578
_cell_length_c 11.35856510
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003438183> | P4/mmm | Mg-Tb-Zn | 0.034588 | null | null | 0 | 2,753.218489 | 41.404343 |
# generated using pymatgen
data_Tb5Mg4Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74080703
_cell_length_b 3.74080703
_cell_length_c 18.96460134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003645303> | P4/mmm | Mg-Tb-Zn | 0.042016 | null | null | 0.000017 | 2,753.945354 | 46.838455 |
# generated using pymatgen
data_TbMg2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19885333
_cell_length_b 5.75358865
_cell_length_c 8.08237768
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.90402828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002286644> | Cmcm | Mg-Tb-Zn | 0.077572 | null | null | 0 | 2,349.382521 | 48.344337 |
# generated using pymatgen
data_Tb3Mg3Zn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76370576
_cell_length_b 7.84026093
_cell_length_c 7.84026093
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003332152> | P-62m | Mg-Tb-Zn | 0.09392 | null | null | 0.002466 | 2,590.733297 | 52.182686 |
# generated using pymatgen
data_Tb5MgZn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59491164
_cell_length_b 3.59491164
_cell_length_c 18.45564660
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003645302> | P4/mmm | Mg-Tb-Zn | 0.008003 | null | null | 0.002526 | 2,750.964782 | 66.442451 |
# generated using pymatgen
data_TbMgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27330394
_cell_length_b 7.50328346
_cell_length_c 7.50328346
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002161585> | P-62m | Mg-Tb-Zn | 0.01995 | null | null | -0.000001 | 2,530.163407 | 53.807426 |
# generated using pymatgen
data_TbMgZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05194998
_cell_length_b 5.05194998
_cell_length_c 6.14618149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003611308> | P6_3/mmc | Mg-Tb-Zn | 0.030218 | null | null | -0.000295 | 2,530.163407 | 54.500542 |
# generated using pymatgen
data_Tb3MgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59671886
_cell_length_b 3.59671886
_cell_length_c 11.31269232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm002286292> | P4/mmm | Mg-Tb-Zn | 0.015432 | null | null | 0.001772 | 2,751.566813 | 58.90984 |
# generated using pymatgen
data_Tb5MgZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65303849
_cell_length_b 8.85068291
_cell_length_c 8.85068291
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003567591> | P6_3/mcm | Mg-Tb-Zn | 0.077316 | null | null | 0.000006 | 2,805.794389 | 64.645058 |
# generated using pymatgen
data_Tb3(MgZn2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94480873
_cell_length_b 4.94480873
_cell_length_c 9.15329036
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | alex<agm003342927> | P-3m1 | Mg-Tb-Zn | 0.068067 | null | null | 0.000324 | 2,540.486833 | 54.965134 |
# generated using pymatgen
data_Sm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22834613
_cell_length_b 5.22834613
_cell_length_c 5.22834613
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1187000 | Fm-3m | Ag-Ga-Sm | 0.013083 | 0 | null | 0.000005 | 2,541.694989 | 59.398724 |
# generated using pymatgen
data_Sm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69248786
_cell_length_b 5.22880915
_cell_length_c 5.22880915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001205769> | P4/mmm | Ag-Ga-Sm | 0.062956 | null | null | 0.00332 | 2,541.694989 | 60.866558 |
# generated using pymatgen
data_Sm2GaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62491530
_cell_length_b 3.62491530
_cell_length_c 7.57270667
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001133136> | P4/mmm | Ag-Ga-Sm | 0.043857 | null | null | 0.000002 | 2,541.694989 | 58.439545 |
# generated using pymatgen
data_SmGa3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26964800
_cell_length_b 4.26964800
_cell_length_c 6.25562929
_cell_angle_alpha 109.95393102
_cell_angle_beta 109.95393100
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | mp-1218984 | I-4m2 | Ag-Ga-Sm | 0 | 0 | null | 0.000002 | 2,170.643256 | 64.828239 |
# generated using pymatgen
data_Sm4Ga7Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44315200
_cell_length_b 7.09936000
_cell_length_c 10.37123865
_cell_angle_alpha 89.76578317
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | mp-1219151 | Pm | Ag-Ga-Sm | 0 | 0 | null | 0.000027 | 2,177.533057 | 61.107101 |
# generated using pymatgen
data_Sm2Ga3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88729709
_cell_length_b 5.88729709
_cell_length_c 8.67328939
_cell_angle_alpha 106.31589764
_cell_angle_beta 106.31589764
_cell_angle_gamma 99.91850213
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003412709> | Fmmm | Ag-Ga-Sm | 0.020616 | null | null | -0.000002 | 2,396.845524 | 67.614655 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99747400
_cell_length_b 5.26491600
_cell_length_c 5.27473284
_cell_angle_alpha 119.93845417
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1094586 | Cmcm | Li-Mg | 0.010678 | 0 | null | -0.000008 | 1,845.049362 | 22.107143 |
# generated using pymatgen
data_Sm2Ga3Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98800997
_cell_length_b 8.90242356
_cell_length_c 8.90242356
_cell_angle_alpha 82.10072299
_cell_angle_beta 70.34757064
_cell_angle_gamma 70.34757064
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003346224> | Ibam | Ag-Ga-Sm | 0.090441 | null | null | 0.000004 | 1,986.91469 | 56.739216 |
# generated using pymatgen
data_Sm2Ga5Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09805543
_cell_length_b 8.83094050
_cell_length_c 8.83094050
_cell_angle_alpha 73.72549777
_cell_angle_beta 69.80193667
_cell_angle_gamma 69.80193667
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003346223> | Ibam | Ag-Ga-Sm | 0.043434 | null | null | 0 | 2,104.598209 | 61.311386 |
# generated using pymatgen
data_Sm2Ga4Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90281065
_cell_length_b 7.82424629
_cell_length_c 8.48234177
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.36179544
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003335087> | Cmce | Ag-Ga-Sm | 0.091863 | null | null | 0.000002 | 2,120.391986 | 66.825615 |
# generated using pymatgen
data_Sm8GaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28038239
_cell_length_b 7.07360180
_cell_length_c 9.47764364
_cell_angle_alpha 106.49675886
_cell_angle_beta 106.17490158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003529952> | C2/m | Ag-Ga-Sm | 0.08804 | null | null | 0 | 2,797.367764 | 48.419792 |
# generated using pymatgen
data_SmGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65902747
_cell_length_b 4.65902747
_cell_length_c 7.14132877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002275377> | P-6m2 | Ag-Ga-Sm | 0.009112 | null | null | -0 | 2,285.721717 | 62.6465 |
# generated using pymatgen
data_SmGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69056657
_cell_length_b 4.69056657
_cell_length_c 6.99400008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002372916> | P6_3/mmc | Ag-Ga-Sm | 0.036208 | null | null | -0.000002 | 2,285.721717 | 68.50901 |
# generated using pymatgen
data_SmGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59617437
_cell_length_b 4.65840886
_cell_length_c 4.65840886
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001266465> | P-6m2 | Ag-Ga-Sm | 0.012234 | null | null | 0 | 2,285.721717 | 66.240479 |
# generated using pymatgen
data_SmGaAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99233053
_cell_length_b 7.62204592
_cell_length_c 7.62204592
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002275378> | P-62m | Ag-Ga-Sm | 0.068745 | null | null | -0.000037 | 2,285.721717 | 70.572838 |
# generated using pymatgen
data_SmGaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78859675
_cell_length_b 5.60910781
_cell_length_c 6.34973745
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003628466> | Pmmn | Ag-Ga-Sm | 0.076434 | null | null | -0.00008 | 2,066.499701 | 45.210514 |
# generated using pymatgen
data_SmGa4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27544772
_cell_length_b 5.76983209
_cell_length_c 5.76983209
_cell_angle_alpha 72.08819651
_cell_angle_beta 68.25353167
_cell_angle_gamma 68.25353167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003739956> | Immm | Ag-Ga-Sm | 0.07926 | null | null | -0.000083 | 2,135.511344 | 57.665585 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05399600
_cell_length_b 5.03214200
_cell_length_c 8.07514677
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.90017735
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1094562 | Amm2 | Li-Mg | 0.024757 | 0 | null | -0.000001 | 1,845.049362 | 22.322567 |
# generated using pymatgen
data_Sm(GaAg2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31793755
_cell_length_b 7.21970054
_cell_length_c 7.21970054
_cell_angle_alpha 82.20436452
_cell_angle_beta 68.38958859
_cell_angle_gamma 68.38958863
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003672044> | I4/mmm | Ag-Ga-Sm | 0.046791 | null | null | -0.0003 | 1,705.725688 | 69.248581 |
# generated using pymatgen
data_Sm3GaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70625543
_cell_length_b 3.70625543
_cell_length_c 10.97023264
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003434186> | P4/mmm | Ag-Ga-Sm | 0.033841 | null | null | 0.000726 | 2,488.465193 | 63.089458 |
# generated using pymatgen
data_Sm3(GaAg)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65180814
_cell_length_b 4.60724229
_cell_length_c 14.39747909
_cell_angle_alpha 99.20699494
_cell_angle_beta 96.97626164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003378420> | Immm | Ag-Ga-Sm | 0.056371 | null | null | 0.000215 | 2,180.305702 | 66.880203 |
# generated using pymatgen
data_Sm3(GaAg2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69377206
_cell_length_b 5.88724628
_cell_length_c 8.54902274
_cell_angle_alpha 73.94010681
_cell_angle_beta 74.06653076
_cell_angle_gamma 66.50687604
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003339139> | C2/m | Ag-Ga-Sm | 0.030729 | null | null | 0.000669 | 2,218.551842 | 60.23904 |
# generated using pymatgen
data_Sm4Ga2Ag5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19699138
_cell_length_b 7.31078764
_cell_length_c 8.69237832
_cell_angle_alpha 95.26975731
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003367246> | P2/m | Ag-Ga-Sm | 0.081245 | null | null | 0 | 2,253.107301 | 47.455635 |
# generated using pymatgen
data_SmGa5Ag7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31061227
_cell_length_b 7.20623246
_cell_length_c 7.20623246
_cell_angle_alpha 82.07094103
_cell_angle_beta 68.37849139
_cell_angle_gamma 68.37849143
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003679624> | Imm2 | Ag-Ga-Sm | 0.06046 | null | null | 0 | 1,742.824191 | 67.014648 |
# generated using pymatgen
data_SmGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41997360
_cell_length_b 4.41997360
_cell_length_c 5.67044414
_cell_angle_alpha 67.06181033
_cell_angle_beta 67.06181033
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001949599> | R-3m | Ag-Ga-Sm | 0.097282 | null | null | -0.000066 | 2,218.094309 | 62.268921 |
# generated using pymatgen
data_SmGa2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65539612
_cell_length_b 5.74423670
_cell_length_c 6.63696329
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.53576883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002338053> | Cmcm | Ag-Ga-Sm | 0.041372 | null | null | -0.000089 | 2,218.094309 | 66.223663 |
# generated using pymatgen
data_SmGa2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32787446
_cell_length_b 7.72406658
_cell_length_c 8.57778313
_cell_angle_alpha 116.57871392
_cell_angle_beta 104.61201706
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003426041> | C2/m | Ag-Ga-Sm | 0.070697 | null | null | 0 | 1,930.370685 | 59.584034 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29340411
_cell_length_b 5.29340411
_cell_length_c 5.74982419
_cell_angle_alpha 94.49198187
_cell_angle_beta 113.60323336
_cell_angle_gamma 118.68555515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-1094607 | C2/c | Li-Mg | 0.012266 | 0 | null | -0.000003 | 1,845.049362 | 22.655329 |
# generated using pymatgen
data_Sm2Ga2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53520331
_cell_length_b 5.88515763
_cell_length_c 9.85270035
_cell_angle_alpha 83.14108991
_cell_angle_beta 76.69408101
_cell_angle_gamma 67.33710214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003391434> | C2/m | Ag-Ga-Sm | 0.025729 | null | null | -0.000001 | 2,460.056106 | 56.056885 |
# generated using pymatgen
data_Sm8Ga2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13716580
_cell_length_b 6.86558020
_cell_length_c 9.59976982
_cell_angle_alpha 100.15388010
_cell_angle_beta 105.51954833
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003529951> | C2/m | Ag-Ga-Sm | 0.099005 | null | null | 0.000354 | 2,858.162638 | 46.29953 |
# generated using pymatgen
data_Sm(Ga2Ag3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25635458
_cell_length_b 7.50386316
_cell_length_c 7.50386316
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | alex<agm003663192> | P-6m2 | Ag-Ga-Sm | 0.054379 | null | null | -0 | 1,766.996971 | 59.748093 |
# generated using pymatgen
data_Sm2GaAg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95412093
_cell_length_b 6.11892966
_cell_length_c 6.11892966
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003506554> | P-3m1 | Ag-Ga-Sm | 0.09378 | null | null | 0.000001 | 1,936.613098 | 49.943935 |
# generated using pymatgen
data_Sm3Ga2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63569343
_cell_length_b 3.63569343
_cell_length_c 11.24193987
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003418577> | P4/mmm | Ag-Ga-Sm | 0.059522 | null | null | 0.000161 | 2,597.832113 | 57.266304 |
# generated using pymatgen
data_Sm3Ga7Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61170511
_cell_length_b 5.61170511
_cell_length_c 9.40871464
_cell_angle_alpha 72.64936786
_cell_angle_beta 72.64936786
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm002276618> | R-3m | Ag-Ga-Sm | 0.077746 | null | null | 0.000002 | 2,275.302002 | 67.817238 |
# generated using pymatgen
data_Sm3Ga9Ag2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30180902
_cell_length_b 8.42808606
_cell_length_c 8.42808606
_cell_angle_alpha 73.78165740
_cell_angle_beta 75.21416319
_cell_angle_gamma 75.21416319
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003359107> | Immm | Ag-Ga-Sm | 0.026345 | null | null | 0 | 2,234.868241 | 60.838966 |
# generated using pymatgen
data_Sm6GaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75815715
_cell_length_b 8.75815715
_cell_length_c 8.75815715
_cell_angle_alpha 108.60026067
_cell_angle_beta 110.05585181
_cell_angle_gamma 109.76118162
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003502490> | Immm | Ag-Ga-Sm | 0.09726 | null | null | 0.000004 | 2,720.737519 | 50.837078 |
# generated using pymatgen
data_SmGaAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89798139
_cell_length_b 6.41835461
_cell_length_c 6.61729321
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003720823> | Pmmn | Ag-Ga-Sm | 0.078095 | null | null | -0 | 1,934.265449 | 54.181328 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09343256
_cell_length_b 3.09343256
_cell_length_c 15.03508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-977207 | P6_3/mmc | Li-Mg | 0.023194 | 0 | 20.581342 | 0.000046 | 1,845.049362 | 20.912992 |
# generated using pymatgen
data_SmGa6Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54369554
_cell_length_b 4.54369554
_cell_length_c 7.74992553
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm002373002> | P4/mmm | Ag-Ga-Sm | 0.037645 | null | null | -0 | 2,086.970469 | 57.623859 |
# generated using pymatgen
data_Sm3(Ga2Ag)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61081302
_cell_length_b 5.92646711
_cell_length_c 8.55232506
_cell_angle_alpha 71.07936206
_cell_angle_beta 74.36162346
_cell_angle_gamma 67.10759583
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003339140> | C2/m | Ag-Ga-Sm | 0.016039 | null | null | 0.000699 | 2,358.310194 | 63.076088 |
# generated using pymatgen
data_Sm2(GaAg2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44224705
_cell_length_b 7.76366389
_cell_length_c 7.76366389
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | alex<agm003349745> | P-62m | Ag-Ga-Sm | 0.085771 | null | null | -0.000103 | 1,932.200724 | 68.408348 |
# generated using pymatgen
data_Sm3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37007417
_cell_length_b 8.45090264
_cell_length_c 8.45090264
_cell_angle_alpha 69.18683413
_cell_angle_beta 75.01556384
_cell_angle_gamma 75.01556384
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003376322> | Immm | Ag-Ga-Sm | 0.006881 | null | null | -0.000133 | 2,184.804985 | 61.967583 |
# generated using pymatgen
data_Sm5GaAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74316301
_cell_length_b 3.74316301
_cell_length_c 18.12883950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003643267> | P4/mmm | Ag-Ga-Sm | 0.032302 | null | null | 0.001046 | 2,447.825938 | 62.411343 |
# generated using pymatgen
data_Sm3Ga2Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53569971
_cell_length_b 5.82192602
_cell_length_c 15.53840237
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.92563192
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003330982> | Cmcm | Ag-Ga-Sm | 0.045267 | null | null | 0.000131 | 2,315.141666 | 59.604042 |
# generated using pymatgen
data_Sm(GaAg2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24696818
_cell_length_b 4.27182399
_cell_length_c 7.88173648
_cell_angle_alpha 105.72348990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003461755> | Cmmm | Ag-Ga-Sm | 0.035491 | null | null | -0.000093 | 1,851.053046 | 60.952007 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18984600
_cell_length_b 5.00927400
_cell_length_c 7.77939774
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.83060118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-976982 | Cmcm | Li-Mg | 0.016492 | 0 | 21.025331 | -0.000047 | 1,845.049362 | 24.63233 |
# generated using pymatgen
data_Sm2GaAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46863949
_cell_length_b 5.83088817
_cell_length_c 10.36126301
_cell_angle_alpha 82.07851249
_cell_angle_beta 77.54682640
_cell_angle_gamma 67.46877549
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003403218> | C2/m | Ag-Ga-Sm | 0.069745 | null | null | 0.000307 | 2,331.601315 | 53.708294 |
# generated using pymatgen
data_TbTmIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71729807
_cell_length_b 5.31468944
_cell_length_c 5.31468944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001209296> | P4/mmm | In-Tb-Tm | 0.004724 | null | null | -0.000006 | 2,646.902939 | 51.002308 |
# generated using pymatgen
data_Tb6Tm8In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40860635
_cell_length_b 8.40860635
_cell_length_c 8.40860635
_cell_angle_alpha 64.17495897
_cell_angle_beta 64.17495897
_cell_angle_gamma 64.17495897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003698874> | R-3 | In-Tb-Tm | 0.097603 | null | null | -0.000006 | 3,047.806631 | 40.585777 |
# generated using pymatgen
data_TbTm5In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53971160
_cell_length_b 8.34812642
_cell_length_c 8.34812642
_cell_angle_alpha 76.63625557
_cell_angle_beta 77.76004462
_cell_angle_gamma 77.76004462
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003467100> | Immm | In-Tb-Tm | 0.091774 | null | null | 0.000006 | 2,895.172751 | 43.562767 |
# generated using pymatgen
data_Tb2TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56817618
_cell_length_b 3.56817618
_cell_length_c 9.27964134
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001154590> | P4/mmm | In-Tb-Tm | 0.048048 | null | null | 0.000829 | 2,890.061188 | 45.02422 |
# generated using pymatgen
data_Tb3Tm3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51551184
_cell_length_b 9.31140144
_cell_length_c 9.31140144
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003542064> | P6_3/m | In-Tb-Tm | 0.059636 | null | null | -0.000002 | 2,985.014401 | 57.219109 |
# generated using pymatgen
data_Tb3Tm3In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82362602
_cell_length_b 4.82680656
_cell_length_c 9.65546871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003329849> | Pmmm | In-Tb-Tm | 0.006266 | null | null | 0.005309 | 2,891.793156 | 44.508316 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11180000
_cell_length_b 5.03672900
_cell_length_c 8.05849679
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.13233387
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-977218 | Cmcm | Li-Mg | 0.033543 | 0 | 20.530371 | 0.000017 | 1,845.049362 | 21.218294 |
# generated using pymatgen
data_Tb6TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90680155
_cell_length_b 4.90680155
_cell_length_c 10.01452999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003773724> | P4/mmm | In-Tb-Tm | 0.015976 | null | null | 0.000016 | 2,997.923414 | 55.831772 |
# generated using pymatgen
data_TbTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55096812
_cell_length_b 3.55096812
_cell_length_c 9.12407917
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001154589> | P4/mmm | In-Tb-Tm | 0.029642 | null | null | 0.000001 | 2,893.49678 | 35.970192 |
# generated using pymatgen
data_TbTm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79405326
_cell_length_b 4.81344980
_cell_length_c 4.81344980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001209951> | P4/mmm | In-Tb-Tm | 0.006255 | null | null | 0.00525 | 2,893.49678 | 46.070946 |
# generated using pymatgen
data_TbTmIn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11758878
_cell_length_b 6.73270926
_cell_length_c 6.73270926
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm003772508> | P-6m2 | In-Tb-Tm | 0.077588 | null | null | -0.000059 | 2,354.698094 | 33.912498 |
# generated using pymatgen
data_TbTm5In4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51259338
_cell_length_b 3.51259338
_cell_length_c 21.65580637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003650374> | P4/mmm | In-Tb-Tm | 0.038785 | null | null | 0.000174 | 2,754.651642 | 42.199295 |
# generated using pymatgen
data_TbTm4In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31757454
_cell_length_b 6.56990144
_cell_length_c 10.94511063
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 113.87183452
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003737612> | Cmc2_1 | In-Tb-Tm | 0.052485 | null | null | 0.000593 | 2,966.980058 | 36.121811 |
# generated using pymatgen
data_TbTm4In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65483166
_cell_length_b 3.65483166
_cell_length_c 19.31335784
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003650376> | P4/mmm | In-Tb-Tm | 0.000438 | null | null | 0.000002 | 2,651.731664 | 40.881893 |
# generated using pymatgen
data_Tb2Tm3In2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34343893
_cell_length_b 5.34343893
_cell_length_c 8.55577250
_cell_angle_alpha 71.80385627
_cell_angle_beta 71.80385627
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003303859> | R-3m | In-Tb-Tm | 0.02969 | null | null | 0.000142 | 2,860.407705 | 47.336174 |
# generated using pymatgen
data_Tb2Tm5In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39199696
_cell_length_b 6.49082894
_cell_length_c 15.19839372
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.54167672
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003467101> | Cmcm | In-Tb-Tm | 0.097409 | null | null | 0.000737 | 3,001.122783 | 43.339413 |
# generated using pymatgen
data_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10020200
_cell_length_b 5.87889527
_cell_length_c 7.29031336
_cell_angle_alpha 105.58625949
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.28806712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | mp-982380 | Cm | Li-Mg | 0.007871 | 0 | null | -0.000048 | 1,845.049362 | 22.086369 |
# generated using pymatgen
data_Tb5TmIn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57225308
_cell_length_b 3.57225308
_cell_length_c 21.75371486
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003650373> | P4/mmm | In-Tb-Tm | 0.02697 | null | null | 0.000089 | 2,744.934287 | 57.337418 |
# generated using pymatgen
data_Tb5TmIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75760296
_cell_length_b 9.34979458
_cell_length_c 9.34979458
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003566773> | P6_3/mcm | In-Tb-Tm | 0.005972 | null | null | 0.004789 | 2,810.324873 | 46.962582 |
# generated using pymatgen
data_Tb8Tm2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36769872
_cell_length_b 8.31357438
_cell_length_c 8.98796353
_cell_angle_alpha 115.44843594
_cell_angle_beta 107.37382548
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003517225> | C2/m | In-Tb-Tm | 0.096345 | null | null | -0.000037 | 3,026.744046 | 53.684406 |
# generated using pymatgen
data_TbTmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51697325
_cell_length_b 3.51697325
_cell_length_c 7.30033481
_cell_angle_alpha 103.93833875
_cell_angle_beta 103.93833872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | alex<agm001842420> | I4mm | In-Tb-Tm | 0.038435 | null | null | 0.000658 | 2,814.691208 | 32.824173 |
# generated using pymatgen
data_Tb(Tm3In)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66245784
_cell_length_b 6.55307487
_cell_length_c 11.75396119
_cell_angle_alpha 75.38612766
_cell_angle_beta 81.03699211
_cell_angle_gamma 73.77287187
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | alex<agm003502173> | C2/m | In-Tb-Tm | 0.033246 | null | null | 0.000871 | 2,919.85051 | 38.784763 |
# generated using pymatgen
data_TbTm5In3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67729879
_cell_length_b 9.22901142
_cell_length_c 9.22901142
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | alex<agm003564579> | P6_3/mcm | In-Tb-Tm | 0.001272 | null | null | 0.002978 | 2,818.927868 | 51.98267 |
# generated using pymatgen
data_Tb(TmIn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14770606
_cell_length_b 9.24807338
_cell_length_c 9.24807338
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | alex<agm003545891> | P6_3/m | In-Tb-Tm | 0.07568 | null | null | 0.001399 | 2,724.919661 | 44.554031 |
End of preview.
Crystalite Datasets
Training and evaluation data for crystal structure generation.
Datasets
- alex_mp20 — Alexandria MP20 subset (nmax=20)
- mpts_52 — MP structures up to 52 atoms (nmax=52)
- mp20 — MP20 split CSVs (note: can also be auto-downloaded from
chaitjo/MP20_ADiT)
Usage
Point --data_root and --dataset_name at the relevant directory after downloading.
- Downloads last month
- 21