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 | [
"Mg",
"Na",
"O"
] | 3 | {
"Na": 1,
"Mg": 1,
"O": 3
} | {
"Na": 1,
"Mg": 1,
"O": 3
} | NaMgO3 | ABC3 | Mg-Na-O | 333.596544 | 0.474339 | 66.719309 | {
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"symbol": "P1",
"number": 1,
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[
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} | [
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:56:59.927973+00:00",
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} | 5 | [
"La",
"P",
"Ru"
] | 3 | {
"La": 1,
"P": 2,
"Ru": 2
} | {
"La": 1,
"P": 2,
"Ru": 2
} | La(PRu)2 | AB2C2 | La-P-Ru | 92.860882 | 7.206324 | 18.572176 | {
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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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... | -99.884456 | [
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"md_pressure": 1,
"md_step": 61,
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} | [
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"dipoles": [
[
0.006... |
{
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} | 4 | [
"Ag",
"Sn",
"Yb"
] | 3 | {
"Yb": 2,
"Ag": 1,
"Sn": 1
} | {
"Yb": 2,
"Ag": 1,
"Sn": 1
} | Yb2AgSn | ABC2 | Ag-Sn-Yb | 104.466862 | 9.102612 | 26.116715 | {
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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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... | -117.326496 | [
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27.93854685,
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] | matpes-20240214_866212_2 | 0 | r2SCAN | null | -2.617567 | [
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22.90149,
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"md_step": 19,
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} | [
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"dipoles": [
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[
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... |
{
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} | 4 | [
"Al",
"Tc",
"W"
] | 3 | {
"Al": 1,
"Tc": 2,
"W": 1
} | {
"Al": 1,
"Tc": 2,
"W": 1
} | AlTc2W | ABC2 | Al-Tc-W | 343.76575 | 1.965126 | 85.941437 | {
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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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[
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... | -95.186715 | [
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] | [
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4.93868307,
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} | [
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"dipoles": [
[
-0.052487,
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... |
{
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"build_date": "2025-03-20 14:58:14.364097+00:00",
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} | 15 | [
"Ba",
"Ca",
"O",
"Ru"
] | 4 | {
"Ba": 3,
"Ca": 1,
"Ru": 2,
"O": 9
} | {
"Ba": 3,
"Ca": 1,
"Ru": 2,
"O": 9
} | Ba3CaRu2O9 | AB2C3D9 | Ba-Ca-O-Ru | 219.789459 | 6.030461 | 14.652631 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
"pbc": [
... | -230.489968 | [
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[
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] | mp-12832 | 0.6081 | r2SCAN | -2.36574 | -5.515965 | [
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} | [
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1.720865,
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1.805653,
1.75567... |
{
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"build_date": "2025-03-20 14:56:09.868814+00:00",
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} | 3 | [
"B",
"Sc"
] | 2 | {
"Sc": 1,
"B": 2
} | {
"Sc": 1,
"B": 2
} | ScB2 | AB2 | B-Sc | 32.767849 | 3.373893 | 10.922616 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -26.193314 | [
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] | [
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88.32854107,
-269.13096362,
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346.33820442
] | matpes-20240214_2252_1 | 0 | r2SCAN | null | -5.491188 | [
0.3849676243,
1.2278731466,
1.1319555912
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"md_pressure": 1,
"md_step": 100,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:56:47.992998+00:00",
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} | 4 | [
"Mn",
"Ru",
"Sn"
] | 3 | {
"Mn": 2,
"Sn": 1,
"Ru": 1
} | {
"Mn": 2,
"Sn": 1,
"Ru": 1
} | Mn2SnRu | ABC2 | Mn-Ru-Sn | 61.957917 | 8.835139 | 15.489479 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
],
[
2.220789,
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]
],
"pbc": [... | -80.29911 | [
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0
],
[
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0
],
[
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],
[
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] | [
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] | matpes-20240214_999557_0 | 0 | r2SCAN | null | -4.346689 | [
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12.610322,
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} | [
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... |
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"build_date": "2025-03-20 14:57:01.127203+00:00",
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} | 5 | [
"Ca",
"F",
"Rb"
] | 3 | {
"Rb": 1,
"Ca": 1,
"F": 3
} | {
"Rb": 1,
"Ca": 1,
"F": 3
} | RbCaF3 | ABC3 | Ca-F-Rb | 93.023338 | 3.258499 | 18.604668 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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