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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} | 5 | [
"Ca",
"Cu",
"Sn"
] | 3 | {
"Ca": 1,
"Cu": 2,
"Sn": 2
} | {
"Ca": 1,
"Cu": 2,
"Sn": 2
} | Ca(CuSn)2 | AB2C2 | Ca-Cu-Sn | 129.589139 | 5.184366 | 25.917828 | {
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"symbol": "P1",
"number": 1,
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} | [
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:57:51.368784+00:00",
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} | 10 | [
"Cu",
"F",
"K",
"Pr"
] | 4 | {
"K": 2,
"Pr": 1,
"Cu": 1,
"F": 6
} | {
"K": 2,
"Pr": 1,
"Cu": 1,
"F": 6
} | K2PrCuF6 | ABC2D6 | Cu-F-K-Pr | 187.239088 | 3.517627 | 18.723909 | {
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"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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} | [
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0.9613... |
{
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} | 8 | [
"Ce",
"Cu",
"Mg"
] | 3 | {
"Ce": 1,
"Mg": 6,
"Cu": 1
} | {
"Ce": 1,
"Mg": 6,
"Cu": 1
} | CeMg6Cu | ABC6 | Ce-Cu-Mg | 185.911822 | 3.121615 | 23.238978 | {
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"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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]
],
"pbc": [
... | -65.864586 | [
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] | mp-1099304 | 0 | r2SCAN | 0.104284 | -2.178988 | [
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} | [
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... |
{
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} | 4 | [
"Pd",
"Pt",
"Sr"
] | 3 | {
"Sr": 2,
"Pd": 1,
"Pt": 1
} | {
"Sr": 2,
"Pd": 1,
"Pt": 1
} | Sr2PdPt | ABC2 | Pd-Pt-Sr | 288.195356 | 2.746929 | 72.048839 | {
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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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... | -103.485493 | [
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] | [
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] | matpes-20240214_1097492_3 | 0.4309 | r2SCAN | null | -3.076754 | [
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"md_step": 12,
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} | [
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[
0.0... |
{
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} | 4 | [
"Cr",
"Se"
] | 2 | {
"Cr": 3,
"Se": 1
} | {
"Cr": 3,
"Se": 1
} | Cr3Se | AB3 | Cr-Se | 56.279836 | 6.93216 | 14.069959 | {
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"symbol": "Pm",
"number": 6,
"point_group": "m",
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[
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... | -56.703043 | [
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} | [
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{
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} | 14 | [
"Ba",
"N",
"W"
] | 3 | {
"Ba": 6,
"W": 2,
"N": 6
} | {
"Ba": 3,
"W": 1,
"N": 3
} | Ba3WN3 | AB3C3 | Ba-N-W | 482.430381 | 4.390934 | 34.459313 | {
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"symbol": "P1",
"number": 1,
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"version": "2.5.0"
} | {
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... | -331.384358 | [
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2.07100... |
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} | 4 | [
"Au",
"Pu"
] | 2 | {
"Pu": 3,
"Au": 1
} | {
"Pu": 3,
"Au": 1
} | Pu3Au | AB3 | Au-Pu | 83.645502 | 18.441939 | 20.911375 | {
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