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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} | 34 | [
"Cu",
"F",
"H",
"N",
"O"
] | 5 | {
"Cu": 2,
"H": 16,
"N": 4,
"O": 4,
"F": 8
} | {
"Cu": 1,
"H": 8,
"N": 2,
"O": 2,
"F": 4
} | CuH8N2(OF2)2 | AB2C2D4E8 | Cu-F-H-N-O | 279.464018 | 2.467247 | 8.21953 | {
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"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -160.627619 | [
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[
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-0.04480... | [
1.24886241,
4.94243582,
4.29746567,
0.55452705,
0.00109574,
0.00463608
] | mp-1196599 | 0.8812 | PBE | -0.912219 | -3.53187 | [
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0,
0.050801601,
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0.0880363384,
0.088043484,
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0.088... | [
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5.626818,
5.626819,
5.626818,
5.626819,
6.751406,
6.751406,
6.751395,
6.751395,
7.7... | [
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-... | {
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} | [
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0.293802,
0.293802,
0.293802,
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0.28858,
0.28858,
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0.315765,
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0.315765,
0.315768,
0.285139,
0.285139,
0.285139,
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-0.518546,
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... | {
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0.292279,
0.292279,
0.292279,
0.292279,
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0.340987,
0.340987,
0.340988,
0.340989,
-0.269159,
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-0.269159... |
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} | 3 | [
"Ir",
"Si"
] | 2 | {
"Si": 2,
"Ir": 1
} | {
"Si": 2,
"Ir": 1
} | Si2Ir | AB2 | Ir-Si | 53.368424 | 7.728502 | 17.789475 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0,
0
],
[
1.398158492,
4.437343125,
0
],
[
0.3876992527,
0.9181520301,
2.4309945132
... | -18.49584 | [
[
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[
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1.24866156,
-0.37811047
],
[
0.06035967,
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1.0416229
]
] | [
26.38425727,
39.61519758,
123.80590772,
47.9784275,
36.85887439,
-70.4211871
] | matpes-20240214_1206741_6 | 0 | PBE | null | -5.138747 | [
1.0468325846,
1.5321389073,
1.3955348294
] | [
3.472362,
3.329302,
10.198336
] | [
-0.000019,
-0.000097,
-0.001776
] | {
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.227233,
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0.463157
] | {
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0.119859,
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],
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5.234665
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],
"dipoles": [
[
0.038439,
0.008869,
-0.028686
],
[
-0.014429,
0.0563,... |
{
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"build_date": "2025-03-20 14:41:22.051960+00:00",
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} | 2 | [
"Ba",
"Sr"
] | 2 | {
"Ba": 1,
"Sr": 1
} | {
"Ba": 1,
"Sr": 1
} | BaSr | AB | Ba-Sr | 126.107187 | 2.96203 | 63.053594 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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[
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0
],
[
-2.0485828027,
-1.6842612101,
6.6522035233
... | -4.313191 | [
[
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0.11367537,
-0.09140852
],
[
0.06980316,
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]
] | [
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-11.18940394,
22.44085907,
17.16169602,
2.77105362,
2.608177
] | matpes-20240214_1227725_25 | 0 | PBE | null | -1.462588 | [
0.1617098897,
0.1617098897
] | [
9.933913,
10.066087
] | [
0.019481,
0.022542
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 59,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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0.048852
] | {
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"bond_order_sums": [
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],
[
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-0.012376
]
],
"rsquared_... |
{
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"build_date": "2025-03-20 14:41:14.024320+00:00",
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} | 4 | [
"Pt",
"Yb"
] | 2 | {
"Yb": 1,
"Pt": 3
} | {
"Yb": 1,
"Pt": 3
} | YbPt3 | AB3 | Pt-Yb | 67.388685 | 18.685236 | 16.847171 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
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[
0,
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],
"pbc": [
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tr... | -24.760001 | [
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0
],
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
0
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] | [
50.49163779,
50.49163779,
50.49163779,
0,
0,
0
] | mp-300 | 0 | PBE | -0.740027 | -5.353065 | [
0,
0,
0,
0
] | [
22.557811,
10.449491,
10.485354,
10.507343
] | [
-0.000651,
-0.000239,
-0.000238,
-0.000238
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
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} | [
-0.068822,
0.022941,
0.022941,
0.02294
] | {
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1.060239,
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-0.353413,
-0.353414
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-0.000301,
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],
"dipoles": [
[
0,
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[
... |
{
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"build_date": "2025-03-20 14:40:55.889941+00:00",
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} | 3 | [
"K",
"Sn",
"Y"
] | 3 | {
"K": 1,
"Y": 1,
"Sn": 1
} | {
"K": 1,
"Y": 1,
"Sn": 1
} | KYSn | ABC | K-Sn-Y | 96.971115 | 4.224748 | 32.323705 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
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[
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0
],
[
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-1.4182839996,
3.2003118886
... | -11.248775 | [
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[
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],
[
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] | [
28.29763298,
8.68947093,
2.89818398,
2.52279036,
2.82098609,
-18.92796828
] | matpes-20240214_962072_22 | 0.1298 | PBE | null | -2.711357 | [
0.4391592459,
0.3667360145,
0.4200181186
] | [
8.406804,
10.068734,
15.524461
] | [
-0.000041,
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-0.000011
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"md_pressure": 1,
"md_step": 23,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.428229,
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] | {
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0.521335,
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],
"dipoles": [
[
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0.005873
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[
-0.003157,
0.0561... |
{
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"build_date": "2025-03-20 14:41:46.600216+00:00",
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} | 3 | [
"Cu",
"Se"
] | 2 | {
"Cu": 2,
"Se": 1
} | {
"Cu": 2,
"Se": 1
} | Cu2Se | AB2 | Cu-Se | 48.828932 | 7.007268 | 16.276311 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
[
-2.901009,
0,
-2.901009
],
[
0,
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],
"p... | -10.933316 | [
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0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
15.10587769,
15.10587769,
15.10587769,
0,
0,
0
] | mp-16366 | 0 | PBE | 0.015285 | -3.224982 | [
0,
0,
0
] | [
16.673864,
16.673168,
6.652964
] | [
0,
0,
-0.000002
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} | [
0.21677,
0.216782,
-0.433552
] | {
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0.312591,
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],
"dipoles": [
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0,
0,
0
],
[
0,
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0
],
[
0,
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:56.267156+00:00",
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} | 6 | [
"O",
"Se",
"U"
] | 3 | {
"U": 2,
"Se": 2,
"O": 2
} | {
"U": 1,
"Se": 1,
"O": 1
} | USeO | ABC | O-Se-U | 136.918673 | 8.076913 | 22.819779 | {
"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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4.0424296542,
0
],
[
2.0189877286,
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8.9397614776
... | -48.715038 | [
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[
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-0.48151458,
-0.0252308
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[
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[
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0.55737736
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[
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0.32899849,
-0.0906164
],
[
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-0.338176... | [
-4.18247825,
42.71699783,
59.78950814,
-59.79745523,
-43.81547929,
110.7725526
] | matpes-20240214_3217_0 | 0 | PBE | null | -5.79428 | [
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0.5582602735,
1.1541120749,
1.0749850063,
0.4466578503,
0.4663152044
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2.098427,
2.105803,
-0.075961,
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-0.025321,
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"md_pressure": 1,
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} | [
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-0.364253,
-0.362049,
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-0.118459,
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... |
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"build_date": "2025-03-20 14:40:32.028407+00:00",
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} | 3 | [
"Ce",
"Ga"
] | 2 | {
"Ce": 1,
"Ga": 2
} | {
"Ce": 1,
"Ga": 2
} | CeGa2 | AB2 | Ce-Ga | 86.745781 | 5.351541 | 28.91526 | {
"crystal_system": "Triclinic",
"symbol": "P1",
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} | PuB | AB | B-Pu | 34.368715 | 12.311302 | 17.184358 | {
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} | 2 | [
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"Pd": 1
} | GaPd | AB | Ga-Pd | 31.924426 | 9.162023 | 15.962213 | {
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} | 5 | [
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"Fe": 1
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"Cr": 2,
"Fe": 1
} | V2Cr2Fe | AB2C2 | Cr-Fe-V | 61.197438 | 7.101549 | 12.239488 | {
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} | 2 | [
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{
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"build_date": "2025-03-20 14:41:30.216260+00:00",
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} | 8 | [
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] | 3 | {
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"O": 4
} | {
"Sr": 1,
"Mg": 3,
"O": 4
} | SrMg3O4 | AB3C4 | Mg-O-Sr | 97.532368 | 3.822784 | 12.191546 | {
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"symbol": "Pm-3m",
"number": 221,
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0... |
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