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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} | 8 | [
"Fe",
"Li",
"O"
] | 3 | {
"Li": 1,
"Fe": 3,
"O": 4
} | {
"Li": 1,
"Fe": 3,
"O": 4
} | LiFe3O4 | AB3C4 | Fe-Li-O | 78.90746 | 5.01847 | 9.863432 | {
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"symbol": "P-1",
"number": 2,
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} | [
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{
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"build_date": "2025-03-20 14:56:39.415008+00:00",
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} | 4 | [
"Mg",
"Mn"
] | 2 | {
"Mg": 2,
"Mn": 2
} | {
"Mg": 1,
"Mn": 1
} | MgMn | AB | Mg-Mn | 67.40344 | 3.904435 | 16.85086 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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... | -36.907755 | [
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] | matpes-20240214_1185893_5 | 0 | r2SCAN | null | -2.186124 | [
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} | [
0.075482,
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[
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"build_date": "2025-03-20 14:56:32.273769+00:00",
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} | 5 | [
"Br",
"Rb",
"Sn"
] | 3 | {
"Rb": 1,
"Sn": 1,
"Br": 3
} | {
"Rb": 1,
"Sn": 1,
"Br": 3
} | RbSnBr3 | ABC3 | Br-Rb-Sn | 200.565211 | 3.675096 | 40.113042 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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... | -83.91199 | [
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] | [
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] | matpes-20240214_998157_5 | 1.8062 | r2SCAN | null | -2.70987 | [
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} | [
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],
"dipoles": [
[
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-0.0... |
{
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} | 20 | [
"Ca",
"Cu",
"Er",
"K",
"S"
] | 5 | {
"K": 2,
"Ca": 2,
"Er": 4,
"Cu": 2,
"S": 10
} | {
"K": 1,
"Ca": 1,
"Er": 2,
"Cu": 1,
"S": 5
} | KCaEr2CuS5 | ABCD2E5 | Ca-Cu-Er-K-S | 458.501055 | 4.618101 | 22.925053 | {
"crystal_system": "Orthorhombic",
"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": [
... | -315.097339 | [
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] | mp-1211692 | 0.5204 | r2SCAN | -2.142769 | -4.795876 | [
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} | [
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... |
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} | 8 | [
"Nd",
"O"
] | 2 | {
"Nd": 2,
"O": 6
} | {
"Nd": 1,
"O": 3
} | NdO3 | AB3 | Nd-O | 128.380649 | 4.97306 | 16.047581 | {
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"symbol": "P1",
"number": 1,
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... | -115.52253 | [
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{
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"build_date": "2025-03-20 14:56:49.631887+00:00",
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} | 4 | [
"Be",
"Hf",
"Ir"
] | 3 | {
"Hf": 1,
"Be": 1,
"Ir": 2
} | {
"Hf": 1,
"Be": 1,
"Ir": 2
} | HfBeIr2 | ABC2 | Be-Hf-Ir | 172.652445 | 5.500776 | 43.163111 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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... | -149.71059 | [
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[
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-0.09905... |
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} | 3 | [
"Pt",
"Si",
"Ti"
] | 3 | {
"Ti": 1,
"Si": 1,
"Pt": 1
} | {
"Ti": 1,
"Si": 1,
"Pt": 1
} | TiSiPt | ABC | Pt-Si-Ti | 53.462773 | 8.418319 | 17.820924 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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... | -73.982669 | [
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"C",
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"Nb": 1,
"C": 1
} | {
"Nb": 1,
"C": 1
} | NbC | AB | C-Nb | 38.165256 | 4.564856 | 19.082628 | {
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133.40997815,
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2.0457445867,
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{
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"Cl",
"Ir",
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"Ir": 1,
"N": 2,
"Cl": 6
} | Ir(NCl3)2 | AB2C6 | Cl-Ir-N | 469.066185 | 1.532679 | 52.118465 | {
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"symbol": "P1",
"number": 1,
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} | 2 | [
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"Nb": 2
} | {
"Nb": 1
} | Nb | A | Nb | 26.495743 | 11.645242 | 13.247872 | {
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"symbol": "P-1",
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2.4609504167,
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} | 9 | [
"Cl",
"N",
"Pt"
] | 3 | {
"Pt": 1,
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"Cl": 6
} | {
"Pt": 1,
"N": 2,
"Cl": 6
} | Pt(NCl3)2 | AB2C6 | Cl-N-Pt | 249.870624 | 2.896253 | 27.763403 | {
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"symbol": "P1",
"number": 1,
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... | -97.311242 | [
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} | 4 | [
"Mn",
"Re",
"Ta"
] | 3 | {
"Ta": 1,
"Mn": 1,
"Re": 2
} | {
"Ta": 1,
"Mn": 1,
"Re": 2
} | TaMnRe2 | ABC2 | Mn-Re-Ta | 525.381324 | 1.922615 | 131.345331 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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... | -150.043321 | [
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7.95013674,
-4.44961327,
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-9.3004477,
-2.08211622
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1.8578805529,
2.2452068103,
1.4780385262,
0.5884887541
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} | null | null |
{
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} | 5 | [
"Au",
"Ce",
"Ge"
] | 3 | {
"Ce": 1,
"Ge": 2,
"Au": 2
} | {
"Ce": 1,
"Ge": 2,
"Au": 2
} | Ce(GeAu)2 | AB2C2 | Au-Ce-Ge | 102.825131 | 10.970592 | 20.565026 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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-2.22386939,
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... | -162.607691 | [
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] | [
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1.15190475,
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10.402929,
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} | [
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"dipoles": [
[
... |
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