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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} | 16 | [
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"Pt": 6
} | {
"Li": 4,
"Si": 1,
"Pt": 3
} | Li4SiPt3 | AB3C4 | Li-Pt-Si | 232.64892 | 9.151765 | 14.540557 | {
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} | 11 | [
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"O": 4
} | {
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"O": 4
} | V7O4 | A4B7 | O-V | 157.895919 | 4.423186 | 14.354174 | {
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} | 29 | [
"C",
"Fe",
"W"
] | 3 | {
"Fe": 21,
"W": 2,
"C": 6
} | {
"Fe": 21,
"W": 2,
"C": 6
} | Fe21(WC3)2 | A2B6C21 | C-Fe-W | 287.393666 | 9.316842 | 9.910126 | {
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{
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} | 14 | [
"B",
"H",
"Li"
] | 3 | {
"Li": 2,
"B": 6,
"H": 6
} | {
"Li": 1,
"B": 3,
"H": 3
} | Li(BH)3 | AB3C3 | B-H-Li | 127.7823 | 1.101925 | 9.127307 | {
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4.02... |
{
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} | 24 | [
"Cs",
"H",
"Li",
"N"
] | 4 | {
"Cs": 2,
"Li": 4,
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} | {
"Cs": 1,
"Li": 2,
"H": 6,
"N": 3
} | CsLi2(H2N)3 | AB2C3D6 | Cs-H-Li-N | 351.491784 | 1.841094 | 14.645491 | {
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} | 4 | [
"La",
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"Os": 1
} | {
"Li": 1,
"La": 2,
"Os": 1
} | LiLa2Os | ABC2 | La-Li-Os | 95.366786 | 8.270448 | 23.841697 | {
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} | 10 | [
"I",
"Os",
"Pr"
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"I": 5
} | {
"Pr": 4,
"Os": 1,
"I": 5
} | Pr4OsI5 | AB4C5 | I-Os-Pr | 792.915551 | 2.907578 | 79.291555 | {
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1.88894... |
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} | 12 | [
"Na",
"O"
] | 2 | {
"Na": 2,
"O": 10
} | {
"Na": 1,
"O": 5
} | NaO5 | AB5 | Na-O | 169.445508 | 2.018508 | 14.120459 | {
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"number": 12,
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} | {
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],
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} | 19 | [
"F",
"Fe",
"Mg",
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"O": 6,
"F": 6
} | {
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"F": 6
} | MgFe6(OF)6 | AB6C6D6 | F-Fe-Mg-O | 230.020507 | 4.110275 | 12.106342 | {
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"number": 6,
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"symprec": 0.1,
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} | {
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... | -183.073156 | [
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0.8250... | [
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] | mp-2230292 | 0 | r2SCAN | -1.997963 | -4.700041 | [
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} | [
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"bond_order_... |
{
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} | 5 | [
"Fe",
"Mg",
"Na",
"O"
] | 4 | {
"Na": 1,
"Mg": 1,
"Fe": 1,
"O": 2
} | {
"Na": 1,
"Mg": 1,
"Fe": 1,
"O": 2
} | NaMgFeO2 | ABCD2 | Fe-Mg-Na-O | 71.645823 | 3.132114 | 14.329165 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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... | -41.026663 | [
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] | matpes-20240214_2224450_2 | 0 | r2SCAN | null | -3.978914 | [
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[
0.0... |
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} | 8 | [
"Ce",
"Ga",
"Mg"
] | 3 | {
"Ce": 1,
"Mg": 6,
"Ga": 1
} | {
"Ce": 1,
"Mg": 6,
"Ga": 1
} | CeMg6Ga | ABC6 | Ce-Ga-Mg | 188.668067 | 3.130377 | 23.583508 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
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... | -67.376564 | [
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0.0494... | [
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] | mp-1099330 | 0 | r2SCAN | -0.01021 | -2.161537 | [
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} | [
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1.378868,
0.0... |
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