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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} | 12 | [
"I",
"N",
"O"
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"I": 2,
"N": 2,
"O": 8
} | {
"I": 1,
"N": 1,
"O": 4
} | INO4 | ABC4 | I-N-O | 210.051324 | 3.23977 | 17.504277 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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[
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} | [
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2.830681,
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4.509404,
4.293727,
2.054567,
2.161242,
2.06012... |
{
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"build_date": "2025-03-20 14:41:25.225579+00:00",
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} | 6 | [
"Ce",
"Fe",
"Sm"
] | 3 | {
"Ce": 1,
"Sm": 1,
"Fe": 4
} | {
"Ce": 1,
"Sm": 1,
"Fe": 4
} | CeSmFe4 | ABC4 | Ce-Fe-Sm | 107.052596 | 7.970642 | 17.842099 | {
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"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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... | -45.689116 | [
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[
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[
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-0.2700... | [
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105.14996804,
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14.73615888,
16.45933988,
87.24957422
] | matpes-20240214_1226561_31 | 0 | PBE | null | -4.005388 | [
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0.5008440914,
0.3557224937,
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"md_pressure": 1,
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.089716,
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... |
{
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} | 2 | [
"K",
"Se"
] | 2 | {
"K": 1,
"Se": 1
} | {
"K": 1,
"Se": 1
} | KSe | AB | K-Se | 70.706958 | 2.772576 | 35.353479 | {
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"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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... | -5.349627 | [
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[
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] | [
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24.18695242,
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7.78316862
] | matpes-20240214_1059621_32 | 0 | PBE | null | -2.193948 | [
0.7065265785,
0.7065265785
] | [
8.237229,
6.762771
] | [
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} | [
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[
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],
"rsquared_momen... |
{
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} | 36 | [
"La",
"O",
"Zn"
] | 3 | {
"La": 8,
"Zn": 8,
"O": 20
} | {
"La": 2,
"Zn": 2,
"O": 5
} | La2Zn2O5 | A2B2C5 | La-O-Zn | 510.920872 | 6.352314 | 14.192246 | {
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"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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],
"pbc": [
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t... | -235.988841 | [
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[
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-0.0214... | [
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0,
0,
0
] | mp-772609 | 1.4879 | PBE | -2.473149 | -5.553868 | [
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0.00680790... | [
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0.0... | {
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} | [
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-0... | {
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{
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"build_date": "2025-03-20 14:41:19.541908+00:00",
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} | 5 | [
"B",
"O",
"Te"
] | 3 | {
"B": 1,
"Te": 1,
"O": 3
} | {
"B": 1,
"Te": 1,
"O": 3
} | BTeO3 | ABC3 | B-O-Te | 69.247844 | 4.470027 | 13.849569 | {
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"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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],
[
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... | -30.136473 | [
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] | [
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121.30495574,
74.6950479,
18.0333753,
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] | matpes-20240214_1183194_3 | 0 | PBE | null | -4.909453 | [
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} | [
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"dipoles": [
[
-0.... |
{
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"build_date": "2025-03-20 14:40:31.615062+00:00",
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} | 4 | [
"Fe",
"Li"
] | 2 | {
"Li": 2,
"Fe": 2
} | {
"Li": 1,
"Fe": 1
} | LiFe | AB | Fe-Li | 64.599054 | 3.227868 | 16.149764 | {
"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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... | -17.758163 | [
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[
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] | [
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38.42648851,
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9.2524298,
2.5274272
] | matpes-20240214_1211097_13 | 0 | PBE | null | -2.637949 | [
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} | [
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[
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-0.0072... |
{
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} | 4 | [
"Ba",
"Mg"
] | 2 | {
"Ba": 1,
"Mg": 3
} | {
"Ba": 1,
"Mg": 3
} | BaMg3 | AB3 | Ba-Mg | 126.502963 | 2.759738 | 31.625741 | {
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"symbol": "P1",
"number": 1,
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"version": "2.5.0"
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... | -7.174246 | [
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 484,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.462735,
0.476126,
-0.337833,
-0.133458,
-0.333025,
-0.134546
] | {
"partial_charges": [
1.734362,
1.720853,
-1.171519,
-0.558934,
-1.166809,
-0.557953
],
"bond_order_sums": [
2.397905,
2.361407,
2.286029,
2.159783,
2.27301,
2.173542
],
"spin_moments": [
-0.000088,
-0.000091,
0.000042,
0.000052,
0.000043,
... |
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