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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} | 19 | [
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"Cu",
"La",
"O",
"P"
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"Cu": 4,
"P": 4,
"Cl": 2,
"O": 4
} | {
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"Cu": 4,
"P": 4,
"Cl": 2,
"O": 4
} | La5Cu4P4(ClO2)2 | A2B4C4D4E5 | Cl-Cu-La-O-P | 340.28394 | 5.892484 | 17.909681 | {
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} | 4 | [
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"Be": 1
} | {
"Np": 3,
"Be": 1
} | Np3Be | AB3 | Be-Np | 86.516855 | 13.819369 | 21.629214 | {
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... | -250.395281 | [
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} | [
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[
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} | 3 | [
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"Mn",
"Si"
] | 3 | {
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"Co": 1,
"Si": 1
} | {
"Mn": 1,
"Co": 1,
"Si": 1
} | MnCoSi | ABC | Co-Mn-Si | 37.034335 | 6.365032 | 12.344778 | {
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"number": 1,
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} | {
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... | -37.374321 | [
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} | 10 | [
"Ag",
"As",
"Cs",
"F"
] | 4 | {
"Cs": 2,
"Ag": 1,
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"F": 6
} | {
"Cs": 2,
"Ag": 1,
"As": 1,
"F": 6
} | Cs2AgAsF6 | ABC2D6 | Ag-As-Cs-F | 248.760747 | 3.755434 | 24.876075 | {
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1.10805... |
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} | 4 | [
"Np",
"Si"
] | 2 | {
"Np": 1,
"Si": 3
} | {
"Np": 1,
"Si": 3
} | NpSi3 | AB3 | Np-Si | 65.657564 | 8.124867 | 16.414391 | {
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"number": 1,
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... | -107.922486 | [
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[
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0.039314,
-0.0517... |
{
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"build_date": "2025-03-20 14:57:51.178312+00:00",
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} | 13 | [
"Bi",
"Ca",
"O"
] | 3 | {
"Ca": 1,
"Bi": 4,
"O": 8
} | {
"Ca": 1,
"Bi": 4,
"O": 8
} | Ca(BiO2)4 | AB4C8 | Bi-Ca-O | 246.085865 | 6.77476 | 18.929682 | {
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"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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],
"pbc": [
... | -305.010888 | [
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} | [
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1.66... |
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} | 3 | [
"Ba",
"Li",
"Si"
] | 3 | {
"Ba": 1,
"Li": 1,
"Si": 1
} | {
"Ba": 1,
"Li": 1,
"Si": 1
} | BaLiSi | ABC | Ba-Li-Si | 92.800279 | 3.084039 | 30.933426 | {
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"symbol": "P1",
"number": 1,
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... | -39.415577 | [
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-0.063939,
-0.236581
],
"dipoles": [
[
-... |
{
"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 14:57:00.388668+00:00",
"license": null
} | 4 | [
"Ac",
"Mg"
] | 2 | {
"Ac": 1,
"Mg": 3
} | {
"Ac": 1,
"Mg": 3
} | AcMg3 | AB3 | Ac-Mg | 117.155541 | 4.250935 | 29.288885 | {
"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": [
[
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0,
0
],
[
-1.6616793215,
2.7987645124,
0
],
[
0.2112270605,
-1.0013970278,
5.0397984881
... | -80.527212 | [
[
-0.01785117,
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],
[
-0.18346669,
0.17447435,
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[
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],
[
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]
] | [
2.77753374,
26.0910085,
5.19757335,
20.6961717,
-7.10969069,
-23.40067955
] | matpes-20240214_984785_5 | 0 | r2SCAN | null | -2.015316 | [
0.705482958,
0.549433627,
0.3017721133,
0.5150961841
] | [
10.629608,
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8.1134
] | [
0.146703,
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-0.006015,
-0.008587
] | {
"original_mp_id": "mp-984785",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 417,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
"partial_charges": [
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-0.015897,
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],
"bond_order_sums": [
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2.154923,
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],
"spin_moments": [
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-0.002902,
-0.006362
],
"dipoles": [
[
-0.016412,
-0.000747,
-0.024... |
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