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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"build_date": "2025-03-20 14:42:15.519052+00:00",
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} | 28 | [
"Co",
"Li",
"O"
] | 3 | {
"Li": 8,
"Co": 6,
"O": 14
} | {
"Li": 4,
"Co": 3,
"O": 7
} | Li4Co3O7 | A3B4C7 | Co-Li-O | 246.30712 | 4.268323 | 8.796683 | {
"crystal_system": "Triclinic",
"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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[
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]
],
"pbc": [... | -168.526606 | [
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[
... | [
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0.8764263055,
1.4467605127,
1.7253573608,
1.3420268617,
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7.031726,
7.061244,
7.038768,
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7.090333,
7.061211,
7.03168... | [
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0.010106,
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-0.075029... | {
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} | [
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-0.520304,
-0.582922,
-0.609058,
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{
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} | 3 | [
"As",
"Li",
"Mn"
] | 3 | {
"Li": 1,
"Mn": 1,
"As": 1
} | {
"Li": 1,
"Mn": 1,
"As": 1
} | LiMnAs | ABC | As-Li-Mn | 51.320427 | 4.426363 | 17.106809 | {
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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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[
-2.1085225012,
2.2541767676,
0
],
[
-2.5294012275,
0.3568122236,
5.1760209699
... | -15.628504 | [
[
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[
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],
[
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] | [
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-44.91020164,
-4.22050492,
17.99766935,
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] | matpes-20240214_1008911_6 | 0 | PBE | null | -2.827954 | [
0.1321916552,
0.5739465335,
0.6825129614
] | [
2.151024,
12.873669,
5.975306
] | [
-0.01843,
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"md_step": 16,
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} | [
0.135312,
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] | {
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],
"dipoles": [
[
0.001465,
-0.002656,
-0.066507
],
[
-0.012691,
-0.0144... |
{
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"build_date": "2025-03-20 14:40:25.216489+00:00",
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} | 4 | [
"Pa",
"Pu"
] | 2 | {
"Pu": 1,
"Pa": 3
} | {
"Pu": 1,
"Pa": 3
} | PuPa3 | AB3 | Pa-Pu | 94.173771 | 16.52375 | 23.543443 | {
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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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... | -39.331817 | [
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[
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[
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] | [
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70.82507581,
10.62043476,
-94.53793092,
5.47388471,
56.18979694
] | matpes-20240214_1186847_51 | 0 | PBE | null | -5.71055 | [
1.0096181462,
1.7385086442,
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] | [
16.092653,
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"md_pressure": 1,
"md_step": 92,
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} | [
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"dipoles": [
[
-0.040678,
-0.024101,
-0.1282... |
{
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"build_date": "2025-03-20 14:41:19.252768+00:00",
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} | 5 | [
"Fe",
"K",
"Te"
] | 3 | {
"K": 1,
"Fe": 2,
"Te": 2
} | {
"K": 1,
"Fe": 2,
"Te": 2
} | K(FeTe)2 | AB2C2 | Fe-K-Te | 118.688687 | 5.680065 | 23.737737 | {
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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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... | -21.650789 | [
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] | [
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59.703081,
-5.01052199,
45.59516622,
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] | matpes-20240214_1068789_29 | 0 | PBE | null | -2.709245 | [
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"md_pressure": 1,
"md_step": 913,
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} | [
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[
... |
{
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"build_date": "2025-03-20 14:40:29.287374+00:00",
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} | 5 | [
"Mn",
"Rb",
"Sb"
] | 3 | {
"Rb": 2,
"Mn": 1,
"Sb": 2
} | {
"Rb": 2,
"Mn": 1,
"Sb": 2
} | Rb2MnSb2 | AB2C2 | Mn-Rb-Sb | 386.103527 | 2.01875 | 77.220705 | {
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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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... | -18.882041 | [
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] | [
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3.63552707,
-1.66957637,
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] | matpes-20240214_1209590_6 | 0 | PBE | null | -2.110364 | [
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} | [
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[
-... |
{
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"build_date": "2025-03-20 14:40:38.909751+00:00",
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} | 5 | [
"Be",
"N"
] | 2 | {
"Be": 3,
"N": 2
} | {
"Be": 3,
"N": 2
} | Be3N2 | A2B3 | Be-N | 39.287422 | 2.326765 | 7.857484 | {
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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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... | -31.056295 | [
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] | [
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-21.15028501,
193.11550541,
15.485266,
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] | matpes-20240214_1070456_15 | 0 | PBE | null | -4.935462 | [
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} | [
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[
0... |
{
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"build_date": "2025-03-20 14:40:21.763263+00:00",
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} | 4 | [
"Ca",
"Ni",
"O"
] | 3 | {
"Ca": 1,
"Ni": 1,
"O": 2
} | {
"Ca": 1,
"Ni": 1,
"O": 2
} | CaNiO2 | ABC2 | Ca-Ni-O | 60.427878 | 3.593524 | 15.10697 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
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[
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... | -23.669329 | [
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-63.04740581,
-35.91838776,
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] | matpes-20240214_1147749_38 | 0 | PBE | null | -5.066357 | [
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0.9541334407,
0.5590962089,
0.7592557586
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{
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} | 15 | [
"Mg",
"Nb",
"O"
] | 3 | {
"Mg": 1,
"Nb": 4,
"O": 10
} | {
"Mg": 1,
"Nb": 4,
"O": 10
} | MgNb4O10 | AB4C10 | Mg-Nb-O | 209.069089 | 4.415451 | 13.937939 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
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tr... | -127.501583 | [
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0,
0... | [
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0,
0.49053875,
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} | [
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1.302335,
4.015225,
3.8172,
3.5269... |
{
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"build_date": "2025-03-20 14:40:38.603947+00:00",
"license": null
} | 10 | [
"N",
"O",
"Si"
] | 3 | {
"Si": 4,
"N": 4,
"O": 2
} | {
"Si": 2,
"N": 2,
"O": 1
} | Si2N2O | AB2C2 | N-O-Si | 118.622678 | 2.804845 | 11.862268 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
-0.068146357,
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2.6016708105
... | -74.940408 | [
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0.29239397
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[
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[
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[
0.09579452,
0.774560... | [
53.27876088,
97.51666122,
46.53124288,
139.02350561,
-68.9881246,
-23.19869311
] | matpes-20240214_4497_32 | 2.8251 | PBE | null | -5.604104 | [
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0.8068249908,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 354,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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4.129974,
4.143035,
2.968849,
3.020997,
3.118738,
3.070491,
2.318294... |
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