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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} | 32 | [
"Ca",
"F",
"Nb",
"O"
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"Nb": 2,
"O": 24,
"F": 4
} | {
"Ca": 1,
"Nb": 1,
"O": 12,
"F": 2
} | CaNb(O6F)2 | ABC2D12 | Ca-F-Nb-O | 9,464.932742 | 0.127361 | 295.779148 | {
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} | 4 | [
"Pd",
"Pt",
"Sr"
] | 3 | {
"Sr": 2,
"Pd": 1,
"Pt": 1
} | {
"Sr": 2,
"Pd": 1,
"Pt": 1
} | Sr2PdPt | ABC2 | Pd-Pt-Sr | 114.186318 | 6.932985 | 28.546579 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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... | -16.371023 | [
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} | [
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[
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{
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} | 34 | [
"Eu",
"Ni",
"P"
] | 3 | {
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"Ni": 20,
"P": 12
} | {
"Eu": 1,
"Ni": 10,
"P": 6
} | Eu(Ni5P3)2 | AB6C10 | Eu-Ni-P | 436.789305 | 7.03116 | 12.846744 | {
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"symbol": "Cmce",
"number": 64,
"point_group": "mmm",
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} | {
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],
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... | -219.189755 | [
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} | 4 | [
"Bi",
"Ce"
] | 2 | {
"Ce": 1,
"Bi": 3
} | {
"Ce": 1,
"Bi": 3
} | CeBi3 | AB3 | Bi-Ce | 135.213132 | 9.420153 | 33.803283 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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[
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... | -18.315555 | [
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] | [
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-26.06756384,
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] | matpes-20240214_1183850_29 | 0 | PBE | null | -3.226314 | [
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} | [
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{
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"build_date": "2025-03-20 14:40:06.003492+00:00",
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} | 3 | [
"As",
"Mn",
"Nb"
] | 3 | {
"Mn": 1,
"Nb": 1,
"As": 1
} | {
"Mn": 1,
"Nb": 1,
"As": 1
} | MnNbAs | ABC | As-Mn-Nb | 51.207706 | 7.22375 | 17.069235 | {
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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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... | -22.472508 | [
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] | [
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-80.97831872,
-28.95271666,
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] | matpes-20240214_961666_7 | 0 | PBE | null | -4.363466 | [
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} | [
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[
-0.0475,
-0.0495... |
{
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"build_date": "2025-03-20 14:41:03.651613+00:00",
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} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 40.528074 | 12.609385 | 20.264037 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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[
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... | -14.007298 | [
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[
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] | [
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-47.31182891,
78.53325678,
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} | null | null |
{
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} | 4 | [
"Br",
"Tl"
] | 2 | {
"Tl": 3,
"Br": 1
} | {
"Tl": 3,
"Br": 1
} | Tl3Br | AB3 | Br-Tl | 152.579389 | 7.542585 | 38.144847 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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[
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... | -9.219429 | [
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[
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0.017353,... |
{
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} | 4 | [
"Al",
"Ni",
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"Ni": 1
} | {
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"Tc": 1,
"Ni": 1
} | Al2TcNi | ABC2 | Al-Ni-Tc | 57.345322 | 6.099945 | 14.336331 | {
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} | {
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[
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... | -23.229073 | [
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] | [
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65.14942298
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1.0163982037,
0.7412354155,
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1.3786604111
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"md_pressure": 1,
"md_step": 604,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:41:39.496950+00:00",
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} | 10 | [
"Ca",
"Hf",
"O",
"Sn",
"Sr"
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"Ca": 1,
"Hf": 1,
"Sn": 1,
"O": 6
} | {
"Sr": 1,
"Ca": 1,
"Hf": 1,
"Sn": 1,
"O": 6
} | SrCaHfSnO6 | ABCDE6 | Ca-Hf-O-Sn-Sr | 156.879895 | 5.513552 | 15.687989 | {
"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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... | -62.162448 | [
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[
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0.117281... | [
24.51537984,
60.9119168,
176.31416747,
-102.51632649,
8.92754452,
179.52032273
] | matpes-20240214_1519132_0 | 0 | PBE | null | -4.865425 | [
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"md_pressure": 1,
"md_step": 155,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:42:09.299583+00:00",
"license": null
} | 144 | [
"O",
"Pa",
"Sc"
] | 3 | {
"Sc": 24,
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} | {
"Sc": 1,
"Pa": 1,
"O": 4
} | ScPaO4 | ABC4 | O-Pa-Sc | 1,804.775843 | 7.507623 | 12.533166 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -1,298.769632 | [
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[
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[
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2.5291... | [
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158.15622131,
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-15.38458553
] | matpes-20240214_1173305_0 | 0 | PBE | null | -7.294285 | [
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3.6307304558,
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9.064706,
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10.233513,
10.3... | [
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-0.... | {
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} | [
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1.182223,
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1.84... | {
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... |
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