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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} | 7 | [
"Sb",
"Tb",
"Zn"
] | 3 | {
"Tb": 2,
"Zn": 1,
"Sb": 4
} | {
"Tb": 2,
"Zn": 1,
"Sb": 4
} | Tb2ZnSb4 | AB2C4 | Sb-Tb-Zn | 184.632546 | 7.827258 | 26.376078 | {
"crystal_system": "Tetragonal",
"symbol": "P-4m2",
"number": 115,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
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[
0,
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0
],
[
0,
0,
9.98310153
]
],
"pbc": [
true,
... | -34.2348 | [
[
0,
0,
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[
0,
0,
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[
0,
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],
[
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[
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[
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0,
0
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] | [
15.75641784,
15.75641784,
4.38437877,
0,
0,
0
] | mp-1217675 | 0 | PBE | 0.353119 | -2.227038 | [
0.238893,
0.238893,
0,
0.09332609,
0.09332609,
0,
0
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17.666567,
17.666567,
12.018715,
5.824337,
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5.543113,
5.456368
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0.045041,
0.045041,
0.029159,
0.006462
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"md_ensemble": null,
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} | [
0.404856,
0.404856,
0.225068,
-0.361097,
-0.361097,
-0.153677,
-0.158909
] | {
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1.050805,
1.050805,
0.175646,
-0.804039,
-0.80404,
-0.32219,
-0.346987
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2.65885,
2.65885,
3.209004,
3.554625,
3.554626,
3.519403,
3.54822
],
"spin_moments": [
-0.066969,
-0.066969,
-0.002053,
... |
{
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"build_date": "2025-03-20 14:41:33.266672+00:00",
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} | 24 | [
"Cu",
"Fe",
"Li",
"O"
] | 4 | {
"Li": 6,
"Fe": 5,
"Cu": 1,
"O": 12
} | {
"Li": 6,
"Fe": 5,
"Cu": 1,
"O": 12
} | Li6Fe5CuO12 | AB5C6D12 | Cu-Fe-Li-O | 235.09132 | 4.071401 | 9.795472 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0
],
[
-4.48529,
2.579189,
0
],
[
0,
0.068643,
10.160917
]
],
"pbc": [... | -150.587507 | [
[
0.0372015,
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],
[
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],
[
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],
[
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[
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... | [
-110.74725807,
-100.67690627,
-63.03882636,
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-0.00011603,
0.00065495
] | mp-867783 | 0 | PBE | -1.445286 | -4.728079 | [
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0.2823518253,
0.2118701361,
0.2118701361,
0.2823518253,
0.2822955833,
0,
0.13135184,
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0,
1.3903749876,
1.288543577,
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0.2330371495,
0.2330378727,
0.2708828059,
0.2708828059,
0.2330378727,
0.2330371495,
1.28858... | [
2.108195,
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2.112886,
2.112886,
2.108195,
2.108195,
12.556219,
12.361039,
12.361039,
12.516585,
12.516585,
15.957202,
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7.285656,
7.28568,
7.310773,
7.3108,
7.285656,
7.285681,
7.05091,
7.050883,
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0.003264,
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1.248092,
3.96938,
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1.343969,
1.343969,
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0.021,
0.021,
0.182718,
0.182718,
0.329838,
0.329838,
0.182718,
0.182718,
0.021,
0.021,
-0.006294
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} | [
0.426161,
0.426162,
0.440083,
0.440083,
0.426161,
0.426162,
0.702914,
0.796794,
0.796793,
0.730694,
0.730694,
0.708719,
-0.498611,
-0.507874,
-0.507872,
-0.658886,
-0.658886,
-0.693581,
-0.693581,
-0.658886,
-0.658886,
-0.507872,
-0.507874,
-0.498611
] | {
"partial_charges": [
0.84863,
0.84863,
0.843922,
0.843922,
0.84863,
0.84863,
1.030462,
1.343507,
1.343507,
1.073754,
1.073754,
1.011536,
-0.828167,
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-0.824039,
-1.15352,
-1.153521,
-1.196152,
-1.196154,
-1.153519,
-1.15352... |
{
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"build_date": "2025-03-20 14:41:13.027914+00:00",
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} | 6 | [
"Er",
"Ga",
"Mn"
] | 3 | {
"Er": 2,
"Mn": 3,
"Ga": 1
} | {
"Er": 2,
"Mn": 3,
"Ga": 1
} | Er2Mn3Ga | AB2C3 | Er-Ga-Mn | 119.162908 | 7.929802 | 19.860485 | {
"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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4.0830411665,
0,
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],
[
-0.7496581669,
9.3626788453,
0
],
[
2.2228817281,
-0.1700819506,
3.1171464508
... | -39.02625 | [
[
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0.24731998
],
[
0.09946777,
-0.72814932,
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],
[
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[
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],
[
-0.06936784,
0.75820722,
0.17352994
],
[
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-0.2951... | [
21.49024192,
16.22768078,
33.15998158,
-0.85862057,
-16.59282921,
-54.4888428
] | matpes-20240214_1225525_2 | 0 | PBE | null | -2.885386 | [
0.8188605243,
0.7804616712,
0.3491372134,
0.5755072847,
0.7808986655,
0.5853456375
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21.352637,
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13.191297,
13.278691,
13.22658,
13.563195
] | [
2.54079,
2.582174,
0.442094,
2.44703,
-0.834662,
0.022577
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 153,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.188441,
0.284622,
-0.021007,
-0.05868,
-0.032402,
-0.360975
] | {
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0.30188,
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-0.082639,
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"bond_order_sums": [
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"spin_moments": [
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0.294643,
1.601815,
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... |
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} | 4 | [
"Cl",
"Pt"
] | 2 | {
"Pt": 3,
"Cl": 1
} | {
"Pt": 3,
"Cl": 1
} | Pt3Cl | AB3 | Cl-Pt | 130.213058 | 7.915526 | 32.553265 | {
"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,
"lattice": {
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[
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0,
0
],
[
-1.527116672,
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0
],
[
-1.0206588215,
0.4888967345,
10.0690320355
... | -18.196495 | [
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-1.01295266
],
[
0.28942814,
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[
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0.48014442
],
[
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] | [
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-68.89715513,
-38.01465754,
-6.26729189,
-3.86535264,
0.69506427
] | matpes-20240214_1186783_18 | 0 | PBE | null | -4.107719 | [
1.4155157985,
0.4847044233,
1.4897971724,
0.8682137046
] | [
10.013155,
9.717582,
9.998884,
7.270378
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-0.000189,
0.000979,
0.000092,
0.000975
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 257,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.009851,
0.180885,
-0.017096,
-0.17364
] | {
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0.014375,
0.185676,
-0.104524,
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0.001299,
0.000214,
0.000481
],
"dipoles": [
[
-0.016499,
0.032182,
0.300612
... |
{
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"build_date": "2025-03-20 14:40:08.416921+00:00",
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} | 3 | [
"Fe",
"Ga"
] | 2 | {
"Ga": 1,
"Fe": 2
} | {
"Ga": 1,
"Fe": 2
} | GaFe2 | AB2 | Fe-Ga | 40.521254 | 7.434207 | 13.507085 | {
"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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0,
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],
[
0.7594731865,
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0
],
[
0.7220270641,
-0.5514764853,
6.0037560603
... | -19.204335 | [
[
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-0.07708582,
-0.24828068
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[
-0.03400365,
0.04268927,
-0.49867317
],
[
-0.13246503,
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] | [
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-70.76816256,
-7.51078792,
-79.81044338,
44.62397334,
-3.70662813
] | matpes-20240214_1224826_22 | 0 | PBE | null | -4.131375 | [
0.3087026797,
0.5016508272,
0.7593880173
] | [
13.050931,
13.972209,
13.97686
] | [
-0.131659,
2.524313,
2.4517
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.240989,
0.11513,
0.125858
] | {
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-0.037701,
-0.046043
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3.552659,
3.622374
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2.491779,
2.42418
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"dipoles": [
[
0.023853,
0.007397,
-0.007776
],
[
-0.002665,
-0.0072... |
{
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"build_date": "2025-03-20 14:40:37.952548+00:00",
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} | 2 | [
"Hg",
"Os"
] | 2 | {
"Hg": 1,
"Os": 1
} | {
"Hg": 1,
"Os": 1
} | HgOs | AB | Hg-Os | 48.576429 | 13.35981 | 24.288214 | {
"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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0
],
[
0.6171594913,
1.6528250094,
7.3806845929
... | -8.60519 | [
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-0.23406072
],
[
-0.02564752,
-0.01669959,
0.23406072
]
] | [
-52.39505381,
-83.0564105,
-51.52293267,
1.7906701,
1.47968493,
10.74045116
] | matpes-20240214_978009_4 | 0 | PBE | null | -2.85593 | [
0.2360531555,
0.2360531555
] | null | null | {
"original_mp_id": "mp-978009",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:40:37.132290+00:00",
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} | 4 | [
"Cu",
"H",
"O"
] | 3 | {
"Cu": 1,
"H": 1,
"O": 2
} | {
"Cu": 1,
"H": 1,
"O": 2
} | CuHO2 | ABC2 | Cu-H-O | 37.331715 | 4.294729 | 9.332929 | {
"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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0
],
[
-1.259011033,
0.9033172096,
4.657675529
... | -18.36504 | [
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[
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[
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] | [
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-31.35883982,
13.37317606,
-67.15188413,
0.53277469,
22.1087389
] | matpes-20240214_996953_19 | 0 | PBE | null | -3.479134 | [
1.4439014061,
0.3615843649,
0.19706849,
1.5204328674
] | [
15.748581,
0.378819,
7.04947,
6.823129
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} | [
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[
-0.0079,
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0.018927
... |
{
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-0.35255,
-0.328979,
-0.326474,
-0.346512,
-0.349235,
-0.331512,
-0.349913,
-0.332273
] | {
"partial_charges": [
0.660914,
0.673473,
0.668795,
0.709309,
0.861234,
0.85504,
0.371972,
0.37827,
-0.65105,
-0.638844,
-0.64133,
-0.6539,
-0.664031,
-0.638203,
-0.65562,
-0.636028
],
"bond_order_sums": [
2.677622,
2.593598,
2.535521,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:39.921724+00:00",
"license": null
} | 2 | [
"Fe",
"Ti"
] | 2 | {
"Ti": 1,
"Fe": 1
} | {
"Ti": 1,
"Fe": 1
} | TiFe | AB | Fe-Ti | 27.135114 | 6.346678 | 13.567557 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8319948422,
0,
0
],
[
-0.3294818211,
2.8003991654,
0
],
[
0.1377634865,
-0.4362658403,
3.4215212942
... | -16.382933 | [
[
0.26219355,
0.19117014,
-0.35274469
],
[
-0.26219355,
-0.19117014,
0.35274469
]
] | [
35.06750906,
38.23162141,
-148.45291207,
63.74637573,
-0.54092613,
28.32596757
] | matpes-20240214_1216834_19 | 0 | PBE | null | -5.335888 | [
0.4792914525,
0.4792914525
] | [
8.972354,
15.027645
] | [
-0.40686,
0.852165
] | {
"original_mp_id": "mp-1216834",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 166,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.212078,
-0.212078
] | {
"partial_charges": [
0.830846,
-0.830846
],
"bond_order_sums": [
3.450907,
4.202251
],
"spin_moments": [
-0.418719,
0.864023
],
"dipoles": [
[
0.007827,
0.004269,
-0.00532
],
[
-0.024395,
-0.010577,
0.051925
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:35.405800+00:00",
"license": null
} | 16 | [
"Li",
"Mn",
"O",
"Ti"
] | 4 | {
"Li": 3,
"Ti": 1,
"Mn": 4,
"O": 8
} | {
"Li": 3,
"Ti": 1,
"Mn": 4,
"O": 8
} | Li3TiMn4O8 | AB3C4D8 | Li-Mn-O-Ti | 165.078986 | 4.188968 | 10.317437 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.541072,
-4.271508,
-2.672697
],
[
-5.325023,
1.613166,
-2.629853
],
[
5.308457,
1.547049,
-2.633628
... | -119.642287 | [
[
0.0006099,
0.001209,
-0.00039359
],
[
0.00067844,
-0.00062989,
0.000157
],
[
0.00092616,
0.00133954,
0.00020329
],
[
0.00132229,
0.0051168,
-0.00403417
],
[
-0.00310417,
-0.00029842,
0.00283172
],
[
-0.00806719,
0.00858019,
... | [
-39.54579103,
-47.57524968,
-38.49758858,
6.01369235,
1.6896832,
-0.58784316
] | mp-1290530 | 0 | PBE | -1.920064 | -5.211622 | [
0.0014101674,
0.0009389842,
0.0016411784,
0.0066486556,
0.004212311,
0.0130289369,
0.0033639926,
0.0043701479,
0.2473708713,
0.2487548972,
0.2438101116,
0.247413326,
0.1736222436,
0.2410918912,
0.2444683256,
0.1710732122
] | [
2.094942,
2.100437,
2.107008,
7.890189,
11.595729,
11.418624,
11.59442,
11.607812,
7.29926,
7.299669,
7.312588,
7.312829,
7.343046,
7.340733,
7.339562,
7.343153
] | [
-0.000104,
-0.003263,
0.003902,
0.04382,
-4.340659,
-3.583417,
4.339844,
4.395437,
0.038984,
0.03899,
0.027093,
0.027509,
-0.076244,
0.072487,
0.0725,
-0.07604
] | {
"original_mp_id": "mp-1290530",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.354081,
0.380577,
0.396462,
1.348201,
0.546695,
0.661976,
0.54486,
0.538295,
-0.616073,
-0.616317,
-0.535538,
-0.535451,
-0.624213,
-0.609436,
-0.609663,
-0.624458
] | {
"partial_charges": [
0.862465,
0.854271,
0.848503,
2.095727,
1.000229,
1.174972,
0.998156,
0.957512,
-1.132637,
-1.133105,
-0.988902,
-0.989529,
-1.155325,
-1.118692,
-1.118923,
-1.154721
],
"bond_order_sums": [
0.372097,
0.422763,
0.44... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:38.074540+00:00",
"license": null
} | 18 | [
"Fe",
"Ge",
"La"
] | 3 | {
"La": 10,
"Fe": 2,
"Ge": 6
} | {
"La": 5,
"Fe": 1,
"Ge": 3
} | La5FeGe3 | AB3C5 | Fe-Ge-La | 508.590934 | 6.32291 | 28.255052 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mcm",
"number": 193,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.579971,
-7.932742,
0
],
[
4.579971,
7.932742,
0
],
[
0,
0,
6.999267
]
],
"pbc": [
... | -101.205231 | [
[
-0.03944719,
0.06827124,
0.00044087
],
[
0.03944719,
-0.06827124,
-0.00044087
],
[
-0.03939305,
-0.06830442,
0.00040445
],
[
0.03939305,
0.06830442,
-0.00040445
],
[
0.07884155,
-0.00003668,
0.00039373
],
[
-0.07884155,
0.0000... | [
-4.80969662,
-4.80903984,
-0.00963504,
0.00006965,
-0.00023329,
-0.00009939
] | mp-1211823 | 0 | PBE | -0.48856 | -4.646591 | [
0.0788494602,
0.0788494602,
0.0788509338,
0.0788509338,
0.0788425417,
0.0788425417,
0.0000321805,
0.0000321805,
0.0000204024,
0.0000204024,
0,
0,
0.081189361,
0.081189361,
0.081216968,
0.081216968,
0.0812147403,
0.0812147403
] | [
9.859909,
9.859909,
9.859919,
9.859919,
9.856421,
9.856421,
9.830325,
9.830325,
9.831264,
9.831264,
14.988116,
15.00258,
15.590325,
15.590352,
15.590325,
15.590351,
15.586307,
15.585971
] | [
0.183173,
0.183173,
0.183173,
0.183173,
0.182998,
0.182998,
0.060207,
0.060207,
0.06019,
0.06019,
-1.561493,
-1.559676,
-0.061241,
-0.061241,
-0.061241,
-0.061241,
-0.061287,
-0.061289
] | {
"original_mp_id": "mp-1211823",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.310853,
0.310853,
0.310855,
0.310855,
0.310857,
0.310857,
0.38088,
0.38088,
0.38088,
0.38088,
-0.184401,
-0.184378,
-0.503312,
-0.503312,
-0.503311,
-0.503311,
-0.503312,
-0.503312
] | {
"partial_charges": [
0.976539,
0.976539,
0.976542,
0.976542,
0.976544,
0.976544,
0.90407,
0.90407,
0.90407,
0.90407,
-0.94538,
-0.945381,
-1.264127,
-1.264127,
-1.264128,
-1.264128,
-1.26413,
-1.26413
],
"bond_order_sums": [
3.096813,
... |
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