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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} | 23 | [
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} | Sr2MgV2(Si2O7)2 | AB2C2D4E14 | Mg-O-Si-Sr-V | 301.165593 | 3.516431 | 13.094156 | {
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} | 4 | [
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} | {
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"Mo": 1,
"N": 2
} | NbMoN2 | ABC2 | Mo-N-Nb | 51.649125 | 6.972125 | 12.912281 | {
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} | 4 | [
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} | {
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} | HfNbC2 | ABC2 | C-Hf-Nb | 49.606419 | 9.888897 | 12.401605 | {
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} | 4 | [
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} | {
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"Ti": 1,
"Os": 2
} | HfTiOs2 | ABC2 | Hf-Os-Ti | 652.867902 | 1.543411 | 163.216976 | {
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... | -148.776564 | [
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0.06271... |
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} | 2 | [
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"Sn": 1,
"Te": 1
} | {
"Sn": 1,
"Te": 1
} | SnTe | AB | Sn-Te | 68.918549 | 5.934649 | 34.459275 | {
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} | 20 | [
"F",
"Mn",
"Na"
] | 3 | {
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"Mn": 4,
"F": 12
} | {
"Na": 1,
"Mn": 1,
"F": 3
} | NaMnF3 | ABC3 | F-Mn-Na | 249.650995 | 3.589731 | 12.48255 | {
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"number": 62,
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} | 2 | [
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"Ni": 2
} | {
"Ni": 1
} | Ni | A | Ni | 85.341297 | 2.284068 | 42.670649 | {
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} | N2 | A | N | 13.312696 | 3.494209 | 6.656348 | {
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... |
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} | 4 | [
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"Hf": 3,
"Be": 1
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"Al",
"Os"
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"Al": 2,
"Os": 1
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"Al": 2,
"Os": 1
} | Al2Os | AB2 | Al-Os | 44.173986 | 9.179433 | 14.724662 | {
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[
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{
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} | 3 | [
"O",
"V"
] | 2 | {
"V": 1,
"O": 2
} | {
"V": 1,
"O": 2
} | VO2 | AB2 | O-V | 35.645738 | 3.863733 | 11.881913 | {
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