builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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} | 36 | [
"Cl",
"Ir",
"N",
"O",
"S"
] | 5 | {
"Ir": 2,
"S": 4,
"N": 10,
"Cl": 8,
"O": 12
} | {
"Ir": 1,
"S": 2,
"N": 5,
"Cl": 4,
"O": 6
} | IrS2N5(Cl2O3)2 | AB2C4D5E6 | Cl-Ir-N-O-S | 1,007.638304 | 1.859512 | 27.989953 | {
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} | {
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6.4099... | [
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"md_pressure": 1,
"md_step": 251,
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} | [
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0.120... | {
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{
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"build_date": "2025-03-20 14:41:07.350568+00:00",
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} | 6 | [
"B",
"Fe",
"Mn"
] | 3 | {
"Mn": 2,
"Fe": 2,
"B": 2
} | {
"Mn": 1,
"Fe": 1,
"B": 1
} | MnFeB | ABC | B-Fe-Mn | 56.576451 | 7.137657 | 9.429408 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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[
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0
],
[
-1.7747618606,
-1.0003839835,
2.5109873798
... | -46.681728 | [
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[
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[
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0.0973998... | [
97.28972433,
66.5764657,
78.99435529,
272.45026399,
-99.06436829,
-246.80697813
] | matpes-20240214_1221654_1 | 0 | PBE | null | -4.865977 | [
0.7918746678,
0.7434408913,
0.9226474702,
0.9713739669,
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13.73123,
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1.512572,
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1.663624,
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 239,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 2 | [
"Gd",
"Mg"
] | 2 | {
"Gd": 1,
"Mg": 1
} | {
"Gd": 1,
"Mg": 1
} | GdMg | AB | Gd-Mg | 50.606078 | 5.957371 | 25.303039 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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0
],
[
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... | -13.111199 | [
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],
[
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] | [
61.45795557,
50.88010283,
37.33621264,
12.37440293,
16.91393029,
-4.2907021
] | matpes-20240214_2636_13 | 0 | PBE | null | -2.492926 | [
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] | [
18.014546,
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"md_step": 46,
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} | [
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[
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],
"rsquared_mome... |
{
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"build_date": "2025-03-20 14:40:16.610154+00:00",
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} | 2 | [
"As",
"Te"
] | 2 | {
"Te": 1,
"As": 1
} | {
"Te": 1,
"As": 1
} | TeAs | AB | As-Te | 56.428172 | 5.959701 | 28.214086 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -7.101777 | [
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[
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] | [
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11.95825069,
8.26649398,
-20.88943936,
4.24025161,
11.85795867
] | matpes-20240214_10051_1 | 0 | PBE | null | -2.37155 | [
0.3845259459,
0.3845259459
] | [
5.98237,
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] | [
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0.000881
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"md_step": 104,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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],
"rsquared_mo... |
{
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"build_date": "2025-03-20 14:41:00.498662+00:00",
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} | 3 | [
"Au",
"Cd",
"Sn"
] | 3 | {
"Cd": 1,
"Sn": 1,
"Au": 1
} | {
"Cd": 1,
"Sn": 1,
"Au": 1
} | CdSnAu | ABC | Au-Cd-Sn | 76.484266 | 9.294149 | 25.494755 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -7.74736 | [
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] | [
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7.41518995,
-18.19831333,
-17.59187689,
34.05616152
] | matpes-20240214_1226720_6 | 0 | PBE | null | -2.289728 | [
1.3487336946,
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] | [
11.703561,
13.565817,
11.730623
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
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],
[
-0.049211,
-0.0022... |
{
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"build_date": "2025-03-20 14:41:41.593280+00:00",
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} | 7 | [
"Mg",
"Si"
] | 2 | {
"Mg": 4,
"Si": 3
} | {
"Mg": 4,
"Si": 3
} | Mg4Si3 | A3B4 | Mg-Si | 137.431502 | 2.19272 | 19.633072 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
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],
"pbc": [... | -22.123829 | [
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[
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[... | [
-4.35995011,
-0.36858679,
-3.58206163,
-2.20969645,
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] | mp-1074538 | 0 | PBE | 0.028707 | -2.800936 | [
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0.0435426034,
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0,
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"md_ensemble": null,
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} | [
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... |
{
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"build_date": "2025-03-20 14:42:30.450920+00:00",
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} | 22 | [
"Ca",
"N",
"Re"
] | 3 | {
"Ca": 6,
"Re": 6,
"N": 10
} | {
"Ca": 3,
"Re": 3,
"N": 5
} | Ca3Re3N5 | A3B3C5 | Ca-N-Re | 329.682474 | 7.543978 | 14.985567 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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8.129024
... | -177.137382 | [
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[
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[
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-0.017292... | [
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0.73888973,
1.63449154,
0.64421656,
0.87861888,
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] | mp-1247123 | 0 | PBE | -0.355611 | -5.359993 | [
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"O": 2
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} | 14 | [
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} | 4 | [
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} | 9 | [
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"Ru": 1
} | ZrPRu | ABC | P-Ru-Zr | 137.132765 | 8.11064 | 15.236974 | {
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} | 3 | [
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} | {
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"Cu": 1,
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} | UCuGe | ABC | Cu-Ge-U | 62.121231 | 10.002997 | 20.707077 | {
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19.77410988,
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0.0111... |
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} | 5 | [
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"P": 2
} | {
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"P": 2
} | Sr3P2 | A2B3 | P-Sr | 182.284263 | 2.958871 | 36.456853 | {
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],
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true,
tr... | -18.940578 | [
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0.04547136,
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} | [
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} | 2 | [
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"N": 1
} | {
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"N": 1
} | TcN | AB | N-Tc | 34.018354 | 5.467387 | 17.009177 | {
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14.77725822,
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18.89434578
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0.6054397456
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} | 2 | [
"N",
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] | 2 | {
"Zr": 1,
"N": 1
} | {
"Zr": 1,
"N": 1
} | ZrN | AB | N-Zr | 30.048233 | 5.815307 | 15.024116 | {
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278.79861678,
172.07800522,
-207.27165863,
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1.3415188088
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} | 4 | [
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"K": 1,
"Eu": 3
} | {
"K": 1,
"Eu": 3
} | KEu3 | AB3 | Eu-K | 306.921291 | 2.678051 | 76.730323 | {
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"number": 1,
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0.69242867,
5.60389321,
0.09138816
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} | 6 | [
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"Zr"
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"Ti": 2,
"As": 2
} | {
"Zr": 1,
"Ti": 1,
"As": 1
} | ZrTiAs | ABC | As-Ti-Zr | 106.43372 | 6.677889 | 17.738953 | {
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7.910522... | -47.928359 | [
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-0.015216,
-0.015514,
-0.002552,
0.001377,
-0.011256,
-0.059936
] | {
"original_mp_id": "mp-1102295",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 170,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.09469,
0.074294,
0.067837,
0.064101,
-0.059436,
-0.028809,
-0.005605,
-0.082574,
-0.026064,
0.014052,
-0.07278,
-0.039706
] | {
"partial_charges": [
0.825254,
0.836102,
0.651468,
0.655292,
-0.351812,
-0.151078,
-0.337193,
-0.648498,
-0.394321,
-0.072871,
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],
"bond_order_sums": [
3.031286,
3.23843,
3.305966,
3.157853,
5.096434,
5.437367,
4.919... |
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