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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} | 4 | [
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} | 5 | [
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} | {
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} | NaCaO3 | ABC3 | Ca-Na-O | 196.124286 | 0.94037 | 39.224857 | {
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... |
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} | 9 | [
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} | {
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} | Tc(Br3N)2 | AB2C6 | Br-N-Tc | 951.537755 | 1.056556 | 105.726417 | {
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} | 4 | [
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"Ir": 1
} | {
"Li": 1,
"Ge": 2,
"Ir": 1
} | LiGe2Ir | ABC2 | Ge-Ir-Li | 469.598535 | 1.217961 | 117.399634 | {
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} | 6 | [
"Mn",
"Np"
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} | {
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"Mn": 2
} | NpMn2 | AB2 | Mn-Np | 120.508815 | 9.559488 | 20.084802 | {
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} | 20 | [
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} | {
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"O": 6
} | NaLaMgWO6 | ABCDE6 | La-Mg-Na-O-W | 250.294173 | 6.1837 | 12.514709 | {
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} | [
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... |
{
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"build_date": "2025-03-20 14:57:13.754107+00:00",
"license": null
} | 14 | [
"Ga",
"Hg",
"O"
] | 3 | {
"Ga": 4,
"Hg": 2,
"O": 8
} | {
"Ga": 2,
"Hg": 1,
"O": 4
} | Ga2HgO4 | AB2C4 | Ga-Hg-O | 205.222267 | 6.538409 | 14.658733 | {
"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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... | -205.730644 | [
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[
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2.5149... |
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