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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} | 14 | [
"La",
"Mg",
"Se"
] | 3 | {
"La": 4,
"Mg": 2,
"Se": 8
} | {
"La": 2,
"Mg": 1,
"Se": 4
} | La2MgSe4 | AB2C4 | La-Mg-Se | 448.677978 | 4.57406 | 32.048427 | {
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"symbol": "Fd-3m",
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],
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0.000008,
0.000008,
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} | [
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"bond_order_sums": [
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2.749718,
1.2887... |
{
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"build_date": "2025-03-20 14:56:42.758033+00:00",
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} | 4 | [
"Fe",
"Ru",
"Sn"
] | 3 | {
"Fe": 1,
"Sn": 1,
"Ru": 2
} | {
"Fe": 1,
"Sn": 1,
"Ru": 2
} | FeSnRu2 | ABC2 | Fe-Ru-Sn | 74.517143 | 8.394267 | 18.629286 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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... | -86.816295 | [
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"md_step": 139,
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} | [
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"dipoles": [
[
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-0.10626... |
{
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"build_date": "2025-03-20 14:57:35.349666+00:00",
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} | 22 | [
"Dy",
"O",
"Re"
] | 3 | {
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"Re": 2,
"O": 14
} | {
"Dy": 3,
"Re": 1,
"O": 7
} | Dy3ReO7 | AB3C7 | Dy-O-Re | 291.779544 | 8.942986 | 13.262707 | {
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"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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],
"pbc": [
... | -484.684072 | [
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} | [
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} | 4 | [
"P",
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] | 2 | {
"Yb": 1,
"P": 3
} | {
"Yb": 1,
"P": 3
} | YbP3 | AB3 | P-Yb | 96.008379 | 4.600006 | 24.002095 | {
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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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... | -63.271777 | [
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} | [
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{
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} | 5 | [
"Hg",
"Mg",
"O"
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"Mg": 1,
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"O": 3
} | {
"Mg": 1,
"Hg": 1,
"O": 3
} | MgHgO3 | ABC3 | Hg-Mg-O | 341.72223 | 1.326077 | 68.344446 | {
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[
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... | -75.379232 | [
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[
-... |
{
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} | 4 | [
"Al",
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"Al": 1,
"Ge": 3
} | {
"Al": 1,
"Ge": 3
} | AlGe3 | AB3 | Al-Ge | 96.286716 | 4.223517 | 24.071679 | {
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... |
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} | 3 | [
"O",
"V"
] | 2 | {
"V": 1,
"O": 2
} | {
"V": 1,
"O": 2
} | VO2 | AB2 | O-V | 36.443794 | 3.779124 | 12.147931 | {
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} | CsNaTe | ABC | Cs-Na-Te | 243.460724 | 3.867194 | 40.576787 | {
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} | {
"Zn": 1,
"Si": 1,
"P": 2
} | ZnSiP2 | ABC2 | P-Si-Zn | 70.859729 | 3.642655 | 17.714932 | {
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} | [
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} | 3 | [
"Mo",
"Rh"
] | 2 | {
"Mo": 2,
"Rh": 1
} | {
"Mo": 2,
"Rh": 1
} | Mo2Rh | AB2 | Mo-Rh | 75.346855 | 6.496659 | 25.115618 | {
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"symbol": "P1",
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... | -70.621257 | [
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61.2542038,
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} | [
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{
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} | 4 | [
"Ca",
"Eu",
"Yb"
] | 3 | {
"Ca": 1,
"Yb": 1,
"Eu": 2
} | {
"Ca": 1,
"Yb": 1,
"Eu": 2
} | CaYbEu2 | ABC2 | Ca-Eu-Yb | 165.085426 | 5.200793 | 41.271357 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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} | [
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[
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... |
{
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} | 3 | [
"B",
"Pu"
] | 2 | {
"Pu": 1,
"B": 2
} | {
"Pu": 1,
"B": 2
} | PuB2 | AB2 | B-Pu | 31.607673 | 13.954704 | 10.535891 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -98.65508 | [
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] | [
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} | null | null |
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