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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} | 10 | [
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} | {
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} | 32 | [
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} | {
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} | 6 | [
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} | 8 | [
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} | {
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} | ZrTaMn2 | ABC2 | Mn-Ta-Zr | 345.723112 | 3.670021 | 43.215389 | {
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} | 4 | [
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} | {
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} | Sc2CoPt | ABC2 | Co-Pt-Sc | 81.006525 | 7.050143 | 20.251631 | {
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} | 4 | [
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} | {
"V": 1,
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} | VO | AB | O-V | 42.376789 | 5.246173 | 10.594197 | {
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} | 3 | [
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} | {
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} | Y2C | AB2 | C-Y | 64.990932 | 4.850023 | 21.663644 | {
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0.027173,
0.013218
],
[
0.058348,
-0.00938... |
{
"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 14:56:57.822243+00:00",
"license": null
} | 8 | [
"Gd",
"O",
"P",
"Zn"
] | 4 | {
"Gd": 2,
"Zn": 2,
"P": 2,
"O": 2
} | {
"Gd": 1,
"Zn": 1,
"P": 1,
"O": 1
} | GdZnPO | ABCD | Gd-O-P-Zn | 139.987232 | 6.396794 | 17.498404 | {
"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": [
[
13.1277103415,
0,
0
],
[
-7.9223888663,
3.3040331124,
0
],
[
4.919356621,
1.7186769558,
3.2274167492
... | -141.664682 | [
[
-0.42457028,
0.42621787,
0.31563246
],
[
-0.06042274,
-0.37328668,
-0.43792014
],
[
0.25516924,
0.1963346,
-1.16728623
],
[
1.36302295,
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-0.03161691
],
[
-2.79384781,
0.64296324,
0.30184225
],
[
1.95224947,
-0.7158... | [
1.36818385,
-26.1274365,
13.38990403,
-9.82033414,
35.92856273,
5.28997834
] | matpes-20240214_545506_0 | 0.2933 | r2SCAN | null | -4.372162 | [
0.6793713603,
0.5785913083,
1.2108739649,
1.5750235343,
2.882723722,
2.0822961372,
0.6357273167,
1.047180886
] | [
16.139077,
16.098799,
11.279706,
11.383943,
6.111066,
6.2491,
7.360848,
7.377462
] | [
7.044489,
7.008123,
0.00396,
-0.001332,
-0.022995,
-0.030886,
-0.00048,
-0.00088
] | {
"original_mp_id": "mp-545506",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 120,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.91183,
0.983708,
0.528174,
0.426932,
-0.609877,
-0.677082,
-0.741751,
-0.821934
] | {
"partial_charges": [
1.598686,
1.76268,
0.706291,
0.474079,
-1.064796,
-1.258409,
-1.10227,
-1.116261
],
"bond_order_sums": [
2.637048,
2.447342,
2.793117,
3.047924,
3.811482,
3.878564,
2.012921,
2.220244
],
"spin_moments": [
7.070153,
... |
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