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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 2 new columns ({'shear_modulus_vrh', 'bulk_modulus_vrh'}) and 1 missing columns ({'heat_capacity'}).
This happened while the json dataset builder was generating data using
/tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz, [/tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz)], ['hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz']
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 1800, in _prepare_split_single
writer.write_table(table)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
File "/usr/local/lib/python3.12/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2281, in table_cast
return cast_table_to_schema(table, schema)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.12/site-packages/datasets/table.py", line 2227, in cast_table_to_schema
raise CastError(
datasets.table.CastError: Couldn't cast
mp_id: string
formula: string
structure: struct<@module: string, @class: string, charge: double, lattice: struct<matrix: list<item: list<item (... 350 chars omitted)
child 0, @module: string
child 1, @class: string
child 2, charge: double
child 3, lattice: struct<matrix: list<item: list<item: double>>, pbc: list<item: bool>, a: double, b: double, c: doubl (... 62 chars omitted)
child 0, matrix: list<item: list<item: double>>
child 0, item: list<item: double>
child 0, item: double
child 1, pbc: list<item: bool>
child 0, item: bool
child 2, a: double
child 3, b: double
child 4, c: double
child 5, alpha: double
child 6, beta: double
child 7, gamma: double
child 8, volume: double
child 4, properties: extension<arrow.json>
child 5, sites: list<item: struct<species: list<item: struct<element: string, occu: double>>, abc: list<item: double (... 78 chars omitted)
child 0, item: struct<species: list<item: struct<element: string, occu: double>>, abc: list<item: double>, properti (... 66 chars omitted)
child 0, species: list<item: struct<element: string, occu: double>>
child 0, item: struct<element: string, occu: double>
child 0, element: string
child 1, occu: double
child 1, abc: list<item: double>
child 0, item: double
child 2, properties: extension<arrow.json>
child 3, label: string
child 4, xyz: list<item: double>
child 0, item: double
bulk_modulus_vrh: double
shear_modulus_vrh: double
-- schema metadata --
huggingface: '{"info": {"features": {"mp_id": {"dtype": "string", "_type"' + 1326
to
{'mp_id': Value('string'), 'formula': Value('string'), 'structure': {'@module': Value('string'), '@class': Value('string'), 'charge': Value('int64'), 'lattice': {'matrix': List(List(Value('float64'))), 'pbc': List(Value('bool')), 'a': Value('float64'), 'b': Value('float64'), 'c': Value('float64'), 'alpha': Value('float64'), 'beta': Value('float64'), 'gamma': Value('float64'), 'volume': Value('float64')}, 'properties': Json(decode=True), 'sites': List({'species': List({'element': Value('string'), 'occu': Value('int64')}), 'abc': List(Value('float64')), 'properties': Json(decode=True), 'label': Value('string'), 'xyz': List(Value('float64'))})}, 'heat_capacity': 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 882, in download_and_prepare
self._download_and_prepare(
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 943, in _download_and_prepare
self._prepare_split(split_generator, **prepare_split_kwargs)
File "/usr/local/lib/python3.12/site-packages/datasets/builder.py", line 1646, 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 1802, 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 2 new columns ({'shear_modulus_vrh', 'bulk_modulus_vrh'}) and 1 missing columns ({'heat_capacity'}).
This happened while the json dataset builder was generating data using
/tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz, [/tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz), /tmp/hf-datasets-cache/medium/datasets/12934528903904-config-parquet-and-info-materialyze-matcalc-bench-615b503b/hub/datasets--materialyze--matcalc-bench/snapshots/54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz (origin=hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz)], ['hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-binary-pbe-phonon-2025.1.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/alexandria-pbe-phonon-2025.3.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-binary-pbe-elasticity-2025.1.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mp-pbe-elasticity-2025.3.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/mvl-batt-sub-pbe-diffusion-2025.5.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-high-energy-states.json.gz', 'hf://datasets/materialyze/matcalc-bench@54b2b336cccca933f51c82f47f2dbeed7bab054f/wbm-random-pbe52-equilibrium-2025.1.json.gz']
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.
mp_id string | formula string | structure dict | heat_capacity float64 |
|---|---|---|---|
mp-1105 | BaO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.932967,
1.932967,
3.489148
],
[
1.932967,
-1.932967,
3.489148
],
[
1.932967,
1.932967,
-3.489148
... | 65.74365 |
mp-22859 | HgI | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.595266,
2.595266,
5.904167
],
[
2.595266,
-2.595266,
5.904167
],
[
2.595266,
2.595266,
-5.904167
... | 98.541759 |
mp-22885 | XeF2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.24184,
2.24184,
3.612412
],
[
2.24184,
-2.24184,
3.612412
],
[
2.24184,
2.24184,
-3.612412
]
... | 67.601732 |
mp-22897 | HgCl | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.373122,
2.373122,
5.562252
],
[
2.373122,
-2.373122,
5.562252
],
[
2.373122,
2.373122,
-5.562252
... | 96.815995 |
mp-2482 | CaC2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.886538,
0,
0
],
[
-1.943269,
1.943269,
3.201461
],
[
0,
-3.886538,
0
]
],
"pbc": [
... | 59.751481 |
mp-2630 | SrC2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-4.129624,
0,
0
],
[
2.064812,
-2.064812,
-3.407545
],
[
0,
-4.129624,
0
]
],
"pbc": [
... | 60.070127 |
mp-30009 | KrF2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-4.3833,
0,
0
],
[
2.19165,
-2.19165,
-3.334101
],
[
0,
-4.3833,
0
]
],
"pbc": [
tr... | 66.854758 |
mp-2706 | SnF4 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.079195,
2.079195,
4.183755
],
[
2.079195,
-2.079195,
4.183755
],
[
2.079195,
2.079195,
-4.183755
... | 105.831126 |
mp-2697 | SrO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.573304,
0,
0
],
[
0,
3.573304,
0
],
[
-1.786652,
-1.786652,
3.41029
]
],
"pbc": [
... | 59.137075 |
mp-23177 | HgBr | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.480293,
2.480293,
5.668254
],
[
2.480293,
-2.480293,
5.668254
],
[
2.480293,
2.480293,
-5.668254
... | 98.175716 |
mp-639511 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-7.05312,
7.05312,
5.014852
],
[
7.05312,
-7.05312,
5.014852
],
[
7.05312,
7.05312,
-5.014852
]
... | 726.002942 |
mp-639734 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-9.328307,
9.328307,
2.648358
],
[
9.328307,
-9.328307,
2.648358
],
[
9.328307,
9.328307,
-2.648358
... | 687.596553 |
mp-556048 | Nb2O5 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-10.386535,
10.386535,
1.928516
],
[
10.386535,
-10.386535,
1.928516
],
[
10.386535,
10.386535,
-1.9285... | 1,060.488157 |
mp-634859 | CaO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.29603,
0,
0
],
[
0,
3.29603,
0
],
[
-1.648015,
-1.648015,
3.496542
]
],
"pbc": [
... | 55.749763 |
mp-341 | PbF4 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.371752,
0,
0
],
[
0,
4.371752,
0
],
[
-2.185876,
-2.185876,
4.236485
]
],
"pbc": [
... | 110.181833 |
mp-706 | HgF | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.920774,
1.920774,
5.509026
],
[
1.920774,
-1.920774,
5.509026
],
[
1.920774,
1.920774,
-5.509026
... | 94.406575 |
mp-555211 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-7.148251,
7.148251,
5.168091
],
[
7.148251,
-7.148251,
5.168091
],
[
7.148251,
7.148251,
-5.168091
... | 726.030422 |
mp-600003 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-6.571094,
6.571094,
2.646559
],
[
6.571094,
-6.571094,
2.646559
],
[
6.571094,
6.571094,
-2.646559
... | 362.941805 |
mp-865194 | TmF3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.804972,
1.804972,
3.192704
],
[
1.804972,
-1.804972,
3.192704
],
[
1.804972,
1.804972,
-3.192704
... | 72.57398 |
mp-696597 | B5H9 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.650166,
3.650166,
2.666541
],
[
3.650166,
-3.650166,
2.666541
],
[
3.650166,
3.650166,
-2.666541
... | 97.403009 |
mp-27684 | Tl4O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
3.559559,
0,
0
],
[
0,
7.945983,
0
],
[
0,
3.791709,
10.688276
]
],
"pbc": [
true,
... | 326.21145 |
mp-28062 | Sb2F7 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.06527,
0,
0
],
[
0,
4.91639,
0
],
[
0,
1.052485,
10.990998
]
],
"pbc": [
true,
... | 750.432324 |
mp-530033 | B8O | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.318777,
0,
0
],
[
0,
7.358557,
0
],
[
0,
0.429325,
10.262989
]
],
"pbc": [
true,
... | 576.375345 |
mp-1707 | BaN6 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.442183,
0,
0
],
[
0,
5.527773,
0
],
[
0,
1.544728,
9.684097
]
],
"pbc": [
true,
... | 242.855281 |
mp-2234 | Er2S3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.993577,
0,
0
],
[
0,
10.116431,
0
],
[
0,
2.630689,
17.348592
]
],
"pbc": [
true,... | 694.492663 |
mp-2309 | Tm2S3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.886458,
0,
0
],
[
0,
10.899188,
0
],
[
0,
3.6046,
10.556382
]
],
"pbc": [
true,
... | 463.641353 |
mp-556859 | HgO | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.822097,
0,
0
],
[
0,
6.736417,
0
],
[
0,
0.151477,
7.426904
]
],
"pbc": [
true,
... | 345.234908 |
mp-684679 | Sb6O13 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.431779,
0,
0
],
[
0,
7.399155,
0
],
[
0,
0.177984,
10.355313
]
],
"pbc": [
true,
... | 704.018671 |
mp-541289 | Y2S3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.044194,
0,
0
],
[
0,
10.234052,
0
],
[
0,
2.660591,
17.470381
]
],
"pbc": [
true,... | 691.12278 |
mp-570301 | AgBr | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
-4.112159,
0
],
[
-4.154709,
0,
0
],
[
0,
-0.117163,
-5.844617
]
],
"pbc": [
tru... | 98.682998 |
mp-570687 | AgCl | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
-3.926879,
0
],
[
-4.003047,
0,
0
],
[
0,
-0.549155,
-5.572425
]
],
"pbc": [
tru... | 97.826837 |
mp-878 | Ho2S3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.014281,
0,
0
],
[
0,
10.159957,
0
],
[
0,
2.635484,
17.403163
]
],
"pbc": [
true,... | 695.035018 |
mp-9092 | Er2S3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.908275,
0,
0
],
[
0,
10.942215,
0
],
[
0,
3.608521,
10.608134
]
],
"pbc": [
true,... | 464.183474 |
mp-9853 | LuP5 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.325442,
0,
0
],
[
0,
4.905481,
0
],
[
0,
1.1397,
5.171649
]
],
"pbc": [
true,
... | 256.908957 |
mp-9922 | HfS3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.611567,
0,
0
],
[
0,
-5.14921,
0
],
[
0,
1.180892,
9.633923
]
],
"pbc": [
true,
... | 178.746589 |
mp-9921 | ZrS3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.658647,
0,
0
],
[
0,
5.201951,
0
],
[
0,
1.142591,
9.683368
]
],
"pbc": [
true,
... | 177.730748 |
mp-239 | BaS3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
4.234239
],
[
6.98366,
0,
0
],
[
0,
6.98366,
0
]
],
"pbc": [
true,
true... | 183.743346 |
mp-7548 | BaSe3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
4.298563
],
[
7.420792,
0,
0
],
[
0,
7.420792,
0
]
],
"pbc": [
true,
tr... | 194.026156 |
mp-8234 | BaTe3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
4.414176
],
[
8.087979,
0,
0
],
[
0,
8.087979,
0
]
],
"pbc": [
true,
tr... | 196.876575 |
mp-23195 | Bi2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.075164,
0,
0
],
[
0,
8.075164,
0
],
[
0,
0,
5.726704
]
],
"pbc": [
true,
tr... | 415.752914 |
mp-600001 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.967421,
0,
0
],
[
0,
6.967421,
0
],
[
0,
0,
6.471976
]
],
"pbc": [
true,
tr... | 227.594121 |
mp-16609 | Si3Os2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.650958,
0,
0
],
[
0,
5.650958,
0
],
[
0,
0,
8.943895
]
],
"pbc": [
true,
tr... | 426.344368 |
mp-510032 | Ge3Os2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.823373,
0,
0
],
[
0,
5.823373,
0
],
[
0,
0,
9.373949
]
],
"pbc": [
true,
tr... | 466.499748 |
mp-680339 | Mn4Si7 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.503129,
0,
0
],
[
0,
5.503129,
0
],
[
0,
0,
17.358557
]
],
"pbc": [
true,
t... | 904.802625 |
mp-32880 | CuBr | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.047538,
2.047538,
2.766344
],
[
2.047538,
-2.047538,
2.766344
],
[
2.047538,
2.047538,
-2.766344
... | 48.647145 |
mp-684580 | AgI | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.39458,
2.39458,
3.194773
],
[
2.39458,
-2.39458,
3.194773
],
[
2.39458,
2.39458,
-3.194773
]
... | 49.261079 |
mp-639682 | SiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.619633,
3.619633,
6.103333
],
[
3.619633,
-3.619633,
6.103333
],
[
3.619633,
3.619633,
-6.103333
... | 226.011793 |
mp-1745 | Sm2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.815065,
7.197455,
0
],
[
-1.815065,
7.197455,
0
],
[
0,
1.587649,
8.774839
]
],
"pbc": ... | 315.10003 |
mp-21405 | InSe | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.072457,
5.851368,
0
],
[
-2.072457,
5.851368,
0
],
[
0,
1.76786,
4.922776
]
],
"pbc": [... | 96.425701 |
mp-1863 | SiAs | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.84816,
8.86645,
0
],
[
-1.84816,
8.86645,
0
],
[
0,
3.887914,
9.460132
]
],
"pbc": [
... | 261.007698 |
mp-2457 | Tb2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.767435,
7.06745,
0
],
[
-1.767435,
7.06745,
0
],
[
0,
1.562332,
8.576226
]
],
"pbc": [
... | 312.19861 |
mp-1595 | Nb2O5 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.936365,
6.546535,
0
],
[
-1.936365,
6.546535,
0
],
[
0,
0.05362,
4.060592
]
],
"pbc": [... | 133.388365 |
mp-2460 | Er2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.730222,
6.973726,
0
],
[
-1.730222,
6.973726,
0
],
[
0,
1.54306,
8.425094
]
],
"pbc": [... | 309.099973 |
mp-28034 | Cu2P7 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.644862,
6.35833,
0
],
[
-3.644862,
6.35833,
0
],
[
0,
4.441799,
14.000004
]
],
"pbc": [... | 766.233004 |
mp-27678 | Y2Cl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.930018,
7.917125,
0
],
[
-1.930018,
7.917125,
0
],
[
0,
5.163171,
8.995808
]
],
"pbc": ... | 237.201294 |
mp-25469 | AlCl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-5.216302,
-3.01344,
0
],
[
5.216302,
-3.01344,
0
],
[
0,
1.957904,
6.358629
]
],
"pbc": ... | 178.955685 |
mp-28879 | Ca5P8 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.960213,
3.466055,
0
],
[
-5.960213,
3.466055,
0
],
[
0,
2.344939,
7.14159
]
],
"pbc": [... | 290.039281 |
mp-27666 | IrCl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-5.318914,
-3.072115,
0
],
[
5.318914,
-3.072115,
0
],
[
0,
1.984753,
6.205517
]
],
"pbc"... | 181.470407 |
mp-27770 | RhCl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-5.274281,
-3.046505,
0
],
[
5.274281,
-3.046505,
0
],
[
0,
2.02995,
6.196888
]
],
"pbc":... | 181.563483 |
mp-27871 | RhBr3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
-6.438248,
0
],
[
-5.576153,
-3.219124,
0
],
[
0,
-2.13343,
-6.661815
]
],
"pbc": [
... | 190.352126 |
mp-27455 | YCl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-6.051635,
-3.504288,
0
],
[
6.051635,
-3.504288,
0
],
[
0,
2.391735,
6.649119
]
],
"pbc"... | 187.208773 |
mp-27397 | IrBr3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.607678,
3.240924,
0
],
[
-5.607678,
3.240924,
0
],
[
0,
2.080226,
6.656612
]
],
"pbc": ... | 190.85378 |
mp-30952 | GaCl3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.742995,
6.250777,
0
],
[
-3.742995,
6.250777,
0
],
[
0,
4.416121,
5.995048
]
],
"pbc": ... | 183.879193 |
mp-2659 | LiN3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.677025,
2.842534,
0
],
[
-1.677025,
2.842534,
0
],
[
0,
1.480851,
4.763721
]
],
"pbc": ... | 69.431045 |
mp-27194 | SnI2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.255853,
7.415879,
0
],
[
-2.255853,
7.415879,
0
],
[
0,
0.351365,
11.160922
]
],
"pbc":... | 222.145978 |
mp-551470 | Tl2O | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.817634,
3.137099,
0
],
[
-1.817634,
3.137099,
0
],
[
0,
2.063424,
13.0093
]
],
"pbc": [... | 144.15542 |
mp-555159 | Pr2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.871341,
7.333232,
0
],
[
-1.871341,
7.333232,
0
],
[
0,
1.613485,
8.994574
]
],
"pbc": ... | 316.257136 |
mp-557691 | La2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.899048,
7.381864,
0
],
[
-1.899048,
7.381864,
0
],
[
0,
1.65003,
9.075496
]
],
"pbc": [... | 324.703478 |
mp-31049 | NdO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.026694,
3.375688,
0
],
[
-2.026694,
3.375688,
0
],
[
0,
0.897264,
6.4954
]
],
"pbc": [
... | 123.886964 |
mp-558336 | Ho2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.741996,
7.002831,
0
],
[
-1.741996,
7.002831,
0
],
[
0,
1.551531,
8.473474
]
],
"pbc": ... | 310.311689 |
mp-556995 | Nd2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.853599,
7.272974,
0
],
[
-1.853599,
7.272974,
0
],
[
0,
1.597828,
8.915366
]
],
"pbc": ... | 316.046911 |
mp-484 | Te3As2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.034612,
7.500733,
0
],
[
-2.034612,
7.500733,
0
],
[
0,
0.98673,
10.093023
]
],
"pbc": ... | 242.62763 |
mp-555574 | Dy2O3 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.753421,
7.037849,
0
],
[
-1.753421,
7.037849,
0
],
[
0,
1.55673,
8.522991
]
],
"pbc": [... | 311.267748 |
mp-542812 | GaTe | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.075088,
9.113168,
0
],
[
-2.075088,
9.113168,
0
],
[
0,
3.069406,
10.379787
]
],
"pbc":... | 288.104534 |
mp-554278 | TiO2 | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.766936,
0,
0
],
[
1.883468,
-6.153577,
0
],
[
0,
1.928326,
6.328967
]
],
"pbc": [
... | 226.118819 |
End of preview.
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Check out the documentation for more information.
wbm-random-pbe52-equilibrium-2025.1.json.gz
- Relaxed structure, un-/corrected energy and un-/corrected formation energy per atom of random sampled structures in WBM downloaded in Jan 2025.
- Excludes deprecated structures, see Materials Project Documentation and pymatgen#2968 for details.
- Corrects energy using MaterialsProject2020Compatibility.
- Uses PBE PAW datasets version 52.
- 972 materials.
mp-binary-pbe-elasticity-2025.1.json.gz
- Elastic moduli of binaries in Materials Project downloaded in Jan 2025.
- Excludes K > 500 and G > 500 structures as well as a few bad structures.
- 3953 materials.
mp-pbe-elasticity-2025.3.json.gz
- All available elastic moduli in Materials Project downloaded in Mar 2025.
- Excludes K <= 0, K > 500 and G <= 0, G > 500 structures.
- Excludes H2, N2, O2, F2, Cl2, He, Xe, Ne, Kr, Ar
- Excludes materials with density < 0.5 (less dense than Li, the least density solid element)
- 12122 materials.
alexandria-binary-pbe-phonon-2025.1.json.gz
- Heat capacity at 300 K of binaries in Alexandria Materials Database downloaded in Jan 2025.
- Excludes deprecated structures.
- 1170 materials.
alexandria-pbe-phonon-2025.3.json.gz
- All available heat capacity at 300 K in Alexandria Materials Database downloaded in Mar 2025.
- Excludes deprecated structures.
- 9865 materials.
wbm-high-energy-states.json.gz
- All available forces in WBM high energy states downloaded in Jan 2025.
- Uses PBE PAW datasets version 52.
- 972 materials, 9308 structures.
mvl-batt-sub-pbe-diffusion-2025.5.json.gz
- Mean square displacement, diffusion coefficient and ionic conductivity at various temperatures of well-known battery materials studied by Materials Virtual Lab over the past decade, collated in May 2025.
- Li3ClO, Li10Ge(PS6)2, Li3PS4, Li6PS5Cl, Li3YBr6, Li3YCl6, Na2ZrCl6, Na3PS4, Na3Zr2Si2PO12, Na5YZrCl12.
- 101 calculations.
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