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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} | 14 | [
"Li",
"Ni",
"O"
] | 3 | {
"Li": 2,
"Ni": 4,
"O": 8
} | {
"Li": 1,
"Ni": 2,
"O": 4
} | Li(NiO2)2 | AB2C4 | Li-Ni-O | 208.195855 | 3.004111 | 14.871132 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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[
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... | -114.588248 | [
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[
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] | matpes-20240214_504102_6 | 0 | r2SCAN | null | -4.136781 | [
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0.2246
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"md_pressure": 1,
"md_step": 332,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
"bond_order_sums": [
0.490076,
0.497733,
2.541565,
2.649081,
2.48067... |
{
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"build_date": "2025-03-20 14:56:53.668637+00:00",
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} | 3 | [
"C",
"N",
"Si"
] | 3 | {
"Si": 1,
"C": 1,
"N": 1
} | {
"Si": 1,
"C": 1,
"N": 1
} | SiCN | ABC | C-N-Si | 26.918911 | 3.33743 | 8.97297 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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0
],
[
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1.7930019121
... | -24.069976 | [
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],
[
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5.69099507
],
[
1.84798474,
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]
] | [
35.95143906,
104.86562893,
587.32015256,
87.16030515,
-29.84202219,
-1.68005407
] | matpes-20240214_8003_79 | 0 | r2SCAN | null | -4.389015 | [
4.4072087581,
7.6639702643,
5.8636134751
] | [
1.345487,
4.774347,
6.880166
] | [
0.000016,
0.000194,
0.000157
] | {
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 891,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.302372,
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-0.319097
] | {
"partial_charges": [
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],
"bond_order_sums": [
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],
"dipoles": [
[
-0.023374,
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-0.047759
],
[
0.025624,
-0.0885... |
{
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"build_date": "2025-03-20 14:56:04.841828+00:00",
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} | 2 | [
"Mo",
"Nb"
] | 2 | {
"Nb": 1,
"Mo": 1
} | {
"Nb": 1,
"Mo": 1
} | NbMo | AB | Mo-Nb | 35.703049 | 8.783194 | 17.851524 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0
],
[
0.0610195937,
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... | -49.699432 | [
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],
[
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]
] | [
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12.5617335
] | matpes-20240214_1220327_11 | 0 | r2SCAN | null | -5.78899 | [
0.3112193267,
0.3112193267
] | [
10.628743,
12.371257
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"md_pressure": 1,
"md_step": 41,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
[
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]
],
"rsquared_... |
{
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"build_date": "2025-03-20 14:56:27.642105+00:00",
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} | 5 | [
"C",
"H",
"S"
] | 3 | {
"H": 2,
"C": 2,
"S": 1
} | {
"H": 2,
"C": 2,
"S": 1
} | H2C2S | AB2C2 | C-H-S | 71.714079 | 1.345358 | 14.342816 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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0
],
[
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... | -30.978815 | [
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[
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] | [
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151.50123812,
18.57991053,
-28.55741643,
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] | matpes-20240214_1096982_5 | 1.1683 | r2SCAN | null | -3.774608 | [
0.6036902474,
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2.53298979,
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"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 217,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
"partial_charges": [
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"bond_order_sums": [
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],
"spin_moments": [
0,
0,
-0.000001,
0.000001,
0
],
"dipoles": [
[
-0.045871,
-0.0... |
{
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"build_date": "2025-03-20 14:57:36.814857+00:00",
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} | 24 | [
"Co",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 7,
"Mn": 4,
"Co": 1,
"O": 12
} | {
"Li": 7,
"Mn": 4,
"Co": 1,
"O": 12
} | Li7Mn4CoO12 | AB4C7D12 | Co-Li-Mn-O | 224.264332 | 3.844838 | 9.344347 | {
"crystal_system": "Monoclinic",
"symbol": "P2/m",
"number": 10,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
0,
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0
],
[
0,
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]
],
"pbc": [
true,
... | -208.839255 | [
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0
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[
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[
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-0.1704344... | [
-101.16074426,
-84.76451784,
-90.56521422,
15.30265714,
0,
0
] | mp-1175299 | 0 | r2SCAN | -2.028203 | -4.591821 | [
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0.482749... | [
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} | [
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1.32665,
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-1.087018,
-1.084899,
-1.05... |
{
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"build_date": "2025-03-20 14:58:01.343769+00:00",
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} | 11 | [
"Cu",
"Ge",
"Ho"
] | 3 | {
"Ho": 3,
"Cu": 4,
"Ge": 4
} | {
"Ho": 3,
"Cu": 4,
"Ge": 4
} | Ho3(CuGe)4 | A3B4C4 | Cu-Ge-Ho | 189.120801 | 9.127438 | 17.1928 | {
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"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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7.921... | -218.180647 | [
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[... | [
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1.7230017,
-0.49103721,
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] | mp-3683 | 0 | r2SCAN | -0.677469 | -4.258683 | [
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} | [
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3.386072,
4.46... |
{
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"build_date": "2025-03-20 14:57:51.797952+00:00",
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} | 14 | [
"Fe",
"O",
"Ti"
] | 3 | {
"Ti": 2,
"Fe": 4,
"O": 8
} | {
"Ti": 1,
"Fe": 2,
"O": 4
} | Ti(FeO2)2 | AB2C4 | Fe-O-Ti | 152.173783 | 4.878911 | 10.869556 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmc2_1",
"number": 36,
"point_group": "mm2",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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"Pd"
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"Mn": 1,
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} | {
"Mn": 1,
"Ge": 1,
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} | MnGePd2 | ABC2 | Ge-Mn-Pd | 62.496192 | 9.044991 | 15.624048 | {
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"number": 1,
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} | 2 | [
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} | 6 | [
"Be",
"O",
"P"
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} | {
"Be": 1,
"P": 1,
"O": 4
} | BePO4 | ABC4 | Be-O-P | 85.592612 | 2.017332 | 14.265435 | {
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1.953872... | [
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{
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} | 4 | [
"Fe",
"Hf",
"Mn"
] | 3 | {
"Hf": 2,
"Mn": 1,
"Fe": 1
} | {
"Hf": 2,
"Mn": 1,
"Fe": 1
} | Hf2MnFe | ABC2 | Fe-Hf-Mn | 276.515023 | 2.809029 | 69.128756 | {
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"symbol": "P1",
"number": 1,
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... |
{
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} | 4 | [
"K",
"Si",
"Tc"
] | 3 | {
"K": 1,
"Si": 1,
"Tc": 2
} | {
"K": 1,
"Si": 1,
"Tc": 2
} | KSiTc2 | ABC2 | K-Si-Tc | 72.221825 | 6.051176 | 18.055456 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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[
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... | -61.658665 | [
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[
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... |
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