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 | [
"Fe",
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"Rb",
"S"
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"Rb": 1,
"Fe": 4,
"S": 6
} | {
"K": 1,
"Rb": 1,
"Fe": 4,
"S": 6
} | KRb(Fe2S3)2 | ABC4D6 | Fe-K-Rb-S | 261.294589 | 3.433861 | 21.774549 | {
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{
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"build_date": "2025-03-20 14:57:11.373935+00:00",
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} | 5 | [
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] | 3 | {
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"Sb": 1,
"O": 3
} | {
"Co": 1,
"Sb": 1,
"O": 3
} | CoSbO3 | ABC3 | Co-O-Sb | 79.82487 | 4.757302 | 15.964974 | {
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... | -60.561685 | [
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} | [
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[
... |
{
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} | 7 | [
"Co",
"Mg",
"O"
] | 3 | {
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"Co": 2,
"O": 4
} | {
"Mg": 1,
"Co": 2,
"O": 4
} | Mg(CoO2)2 | AB2C4 | Co-Mg-O | 84.869755 | 4.033848 | 12.124251 | {
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"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -64.616254 | [
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} | [
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} | 4 | [
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] | 3 | {
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"Mo": 1
} | {
"Nb": 2,
"Tc": 1,
"Mo": 1
} | Nb2TcMo | ABC2 | Mo-Nb-Tc | 374.982187 | 1.681665 | 93.745547 | {
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"number": 1,
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] | matpes-20240214_1096600_3 | 0 | r2SCAN | null | -2.999514 | [
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} | [
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} | 17 | [
"Li",
"O",
"Sb",
"Te"
] | 4 | {
"Li": 1,
"Sb": 1,
"Te": 3,
"O": 12
} | {
"Li": 1,
"Sb": 1,
"Te": 3,
"O": 12
} | LiSb(TeO4)3 | ABC3D12 | Li-O-Sb-Te | 267.702512 | 4.363721 | 15.747207 | {
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3.5... |
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} | 16 | [
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"O": 4,
"F": 8
} | {
"Se": 1,
"O": 1,
"F": 2
} | SeOF2 | ABC2 | F-O-Se | 351.255602 | 2.514169 | 21.953475 | {
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3.570046... |
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} | {
"Pu": 1,
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} | 4 | [
"H",
"Sc"
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"Sc": 1,
"H": 3
} | {
"Sc": 1,
"H": 3
} | ScH3 | AB3 | H-Sc | 27.735416 | 2.872581 | 6.933854 | {
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[
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{
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} | 4 | [
"Co",
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"Sn"
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"Co": 2,
"Sn": 1
} | {
"Hf": 1,
"Co": 2,
"Sn": 1
} | HfCo2Sn | ABC2 | Co-Hf-Sn | 67.790552 | 10.167109 | 16.947638 | {
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[
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... | -93.595567 | [
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106.48198241,
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[
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0.00516... |
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