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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} | 4 | [
"K",
"O"
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"O": 3
} | {
"K": 1,
"O": 3
} | KO3 | AB3 | K-O | 76.759484 | 1.88416 | 19.189871 | {
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} | 7 | [
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"F",
"O"
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"O": 3,
"F": 3
} | {
"Cr": 1,
"O": 3,
"F": 3
} | Cr(OF)3 | AB3C3 | Cr-F-O | 551.312154 | 0.472849 | 78.758879 | {
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} | 20 | [
"Li",
"O",
"W"
] | 3 | {
"Li": 8,
"W": 2,
"O": 10
} | {
"Li": 4,
"W": 1,
"O": 5
} | Li4WO5 | AB4C5 | Li-O-W | 187.371711 | 5.168495 | 9.368586 | {
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} | 2 | [
"La",
"Mg"
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"La": 1,
"Mg": 1
} | {
"La": 1,
"Mg": 1
} | LaMg | AB | La-Mg | 61.214521 | 4.427338 | 30.60726 | {
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} | 8 | [
"Cl",
"N",
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"O": 4
} | {
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"Cl": 1,
"O": 2
} | NClO2 | ABC2 | Cl-N-O | 192.061684 | 1.408558 | 24.00771 | {
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} | 4 | [
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} | {
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} | LiCo2Si | ABC2 | Co-Li-Si | 48.585144 | 5.225561 | 12.146286 | {
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0
] | mp-1219843 | 0 | r2SCAN | -0.203686 | -7.161972 | [
0.0868714206,
0.0975844458,
0.0618087625,
0.1694541106,
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0.4773657185,
0.1009759366,
0.4368008828,
0.3148535781,
0.0551221681,
0.2395157123,
0.3832337571,
0.2388067376,
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] | [
14.595219,
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13.108055,
13.043659,
13.127039,
5.598534,
5.611315,
5.611997,
5.643187,
5.640004,
5.641778
] | [
-4.634001,
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1.719519,
0.079246,
-0.019959,
0.125405,
-0.081856,
0.021544,
-0.006193,
0.052825,
-0.029711,
0.030321,
-0.03319
] | {
"original_mp_id": "mp-1219843",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.523893,
0.621481,
0.624811,
0.635625,
0.536226,
0.549804,
0.567536,
0.539548,
-0.764326,
-0.782951,
-0.754837,
-0.766802,
-0.756522,
-0.773486
] | {
"partial_charges": [
1.113282,
1.224399,
1.22676,
1.242621,
0.495408,
0.536613,
0.57499,
0.516555,
-1.218675,
-1.226706,
-1.104425,
-1.128612,
-1.122616,
-1.129593
],
"bond_order_sums": [
4.400812,
4.981455,
4.971946,
4.984062,
5.971044... |
{
"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 14:56:36.871616+00:00",
"license": null
} | 2 | [
"O"
] | 1 | {
"O": 2
} | {
"O": 2
} | O2 | A | O | 99.150074 | 0.535907 | 49.575037 | {
"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": [
[
4.2225190702,
0,
0
],
[
1.1207772158,
5.6725666178,
0
],
[
-0.3482283725,
-2.0858936513,
4.1394421748
... | -11.781137 | [
[
1.11200545,
-1.76572168,
-2.77006558
],
[
-1.11200545,
1.76572168,
2.77006558
]
] | [
-9.26161031,
-20.08745781,
-47.46588744,
-29.13793012,
18.39746854,
11.69835726
] | matpes-20240214_610917_20 | 3.3391 | r2SCAN | null | -2.669771 | [
3.4680819612,
3.4680819612
] | null | null | {
"original_mp_id": "mp-610917",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
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