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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} | 8 | [
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} | {
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} | PuGa | AB | Ga-Pu | 165.176995 | 12.615541 | 20.647124 | {
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} | 4 | [
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} | {
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"Mo": 3
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} | 3 | [
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} | {
"Y": 1,
"Mn": 2
} | YMn2 | AB2 | Mn-Y | 52.6267 | 6.2722 | 17.542233 | {
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} | 36 | [
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"O"
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"O": 20
} | {
"Ni": 3,
"B": 1,
"O": 5
} | Ni3BO5 | AB3C5 | B-Ni-O | 383.482672 | 4.622668 | 10.652296 | {
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} | 5 | [
"Na",
"Ni",
"O"
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"O": 3
} | {
"Na": 1,
"Ni": 1,
"O": 3
} | NaNiO3 | ABC3 | Na-Ni-O | 58.538935 | 3.678594 | 11.707787 | {
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} | 32 | [
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} | {
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"O": 14
} | TbZrO14 | ABC14 | O-Tb-Zr | 595.879897 | 2.642578 | 18.621247 | {
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] | 3 | {
"Be": 1,
"Cr": 1,
"Fe": 2
} | {
"Be": 1,
"Cr": 1,
"Fe": 2
} | BeCrFe2 | ABC2 | Be-Cr-Fe | 48.49804 | 5.913069 | 12.12451 | {
"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": [
[
5.6473132303,
0,
0
],
[
-2.3031912526,
2.0458231152,
0
],
[
-2.1592048012,
1.3517526401,
4.1977273897
... | -44.01999 | [
[
-1.27405304,
-2.89836152,
-0.27206113
],
[
-0.8282467,
0.85648924,
-0.05724294
],
[
0.33170809,
2.99843638,
-0.65923742
],
[
1.77059166,
-0.9565641,
0.98854149
]
] | [
43.48787664,
178.70510147,
228.40656361,
-78.87750062,
-33.85511366,
157.72459991
] | matpes-20240214_1093722_23 | 0 | r2SCAN | null | -3.094082 | [
3.1776922299,
1.1928298992,
3.0879191955,
2.242147181
] | [
2.809728,
11.736092,
14.96156,
14.49262
] | [
-0.037322,
-2.702275,
2.339203,
2.180003
] | {
"original_mp_id": "mp-1093722",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 547,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.111791,
0.171195,
-0.1569,
-0.126086
] | {
"partial_charges": [
0.211882,
0.352786,
-0.244248,
-0.32042
],
"bond_order_sums": [
2.53204,
4.040433,
4.36813,
4.696417
],
"spin_moments": [
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-2.666639,
2.312378,
2.175568
],
"dipoles": [
[
-0.043865,
-0.038043,
-0.016967
... |
{
"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 14:57:01.306905+00:00",
"license": null
} | 6 | [
"Er",
"In"
] | 2 | {
"Er": 4,
"In": 2
} | {
"Er": 2,
"In": 1
} | Er2In | AB2 | Er-In | 162.173377 | 9.201757 | 27.028896 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.30839288,
-1e-8,
0
],
[
-2.65419746,
4.59720308,
0
],
[
0,
0,
6.64542579
]
],
"pbc": [
... | -194.515288 | [
[
0,
0,
0.03416631
],
[
0,
0,
-0.03416631
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00905259
],
[
0,
0,
-0.00905259
]
] | [
5.24807881,
5.24807878,
17.22364966,
0,
0,
-0.00000117
] | mp-877 | 0 | r2SCAN | -0.875048 | -3.387941 | [
0.03416631,
0.03416631,
0,
0,
0.00905259,
0.00905259
] | [
20.833578,
20.833578,
20.964027,
21.007652,
15.180173,
15.180991
] | [
2.953861,
2.953861,
2.854092,
3.070085,
0.02225,
0.022287
] | {
"original_mp_id": "mp-877",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.344373,
0.344373,
0.207487,
0.218165,
-0.557199,
-0.557199
] | {
"partial_charges": [
0.999827,
0.999827,
0.516338,
0.495644,
-1.505818,
-1.505818
],
"bond_order_sums": [
2.801207,
2.801207,
2.741518,
2.782745,
3.75089,
3.75089
],
"spin_moments": [
2.990111,
2.990111,
2.895765,
3.051541,
-0.025545,
-... |
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