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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} | 4 | [
"Gd",
"Se",
"Tl"
] | 3 | {
"Gd": 1,
"Tl": 1,
"Se": 2
} | {
"Gd": 1,
"Tl": 1,
"Se": 2
} | GdTlSe2 | ABC2 | Gd-Se-Tl | 164.240362 | 5.252902 | 41.06009 | {
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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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... | -23.847105 | [
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"md_step": 88,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
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{
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"build_date": "2025-03-20 14:41:27.022838+00:00",
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} | 4 | [
"Ru",
"V",
"W"
] | 3 | {
"V": 2,
"Ru": 1,
"W": 1
} | {
"V": 2,
"Ru": 1,
"W": 1
} | V2RuW | ABC2 | Ru-V-W | 55.630559 | 11.545541 | 13.90764 | {
"crystal_system": "Triclinic",
"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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... | -39.396267 | [
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148.11445011,
141.54358274,
3.85781056,
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] | matpes-20240214_1097681_14 | 0 | PBE | null | -6.477939 | [
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"md_pressure": 1,
"md_step": 97,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
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{
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"build_date": "2025-03-20 14:40:27.911491+00:00",
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} | 5 | [
"Ge",
"Li",
"O"
] | 3 | {
"Li": 1,
"Ge": 1,
"O": 3
} | {
"Li": 1,
"Ge": 1,
"O": 3
} | LiGeO3 | ABC3 | Ge-Li-O | 61.862189 | 3.424551 | 12.372438 | {
"crystal_system": "Triclinic",
"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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... | -27.537948 | [
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] | [
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9.64912898,
26.86638677,
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15.37030573,
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] | matpes-20240214_1185303_29 | 0 | PBE | null | -4.364126 | [
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0.7651063631,
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0.37671,
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 51,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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"dipoles": [
[
0... |
{
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"build_date": "2025-03-20 14:41:08.962843+00:00",
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} | 2 | [
"N",
"Pr"
] | 2 | {
"Pr": 1,
"N": 1
} | {
"Pr": 1,
"N": 1
} | PrN | AB | N-Pr | 41.357454 | 6.219951 | 20.678727 | {
"crystal_system": "Triclinic",
"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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... | -15.32232 | [
[
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0.24001314,
-0.36767121
],
[
0.54367651,
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] | [
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-3.80152589,
-33.74375112,
-96.6214544,
-8.76502181,
104.26651771
] | matpes-20240214_343_0 | 0 | PBE | null | -5.034847 | [
0.6988365857,
0.6988365857
] | [
11.487174,
6.512826
] | [
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"md_step": 160,
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} | [
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[
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],
"rsquared_m... |
{
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} | 32 | [
"F",
"H",
"I",
"K"
] | 4 | {
"K": 2,
"H": 2,
"I": 4,
"F": 24
} | {
"K": 1,
"H": 1,
"I": 2,
"F": 12
} | KH(IF6)2 | ABC2D12 | F-H-I-K | 527.437419 | 3.286186 | 16.482419 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mcm",
"number": 140,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
4.965078,
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... | -116.082059 | [
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[
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2.29316874,
2.29316874,
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] | mp-695892 | 4.4591 | PBE | -1.786538 | -3.194563 | [
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} | [
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-0.282208,
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-0.282033,
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-... | {
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{
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"build_date": "2025-03-20 14:40:52.150553+00:00",
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} | 5 | [
"As",
"Ca",
"N"
] | 3 | {
"Ca": 3,
"As": 1,
"N": 1
} | {
"Ca": 3,
"As": 1,
"N": 1
} | Ca3AsN | ABC3 | As-Ca-N | 247.363309 | 1.404097 | 49.472662 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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[
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0
],
[
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6.2158911387
... | -19.763148 | [
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0.24303095
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[
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] | [
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-11.42377716,
-15.55959199,
0.0509063,
-2.9250595,
-7.3508322
] | matpes-20240214_1013543_2 | 0 | PBE | null | -2.971668 | [
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0.8781467335,
0.2800117908,
0.7562680677,
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} | [
0.536556,
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-0.43723,
-1.159946
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[
... |
{
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"build_date": "2025-03-20 14:42:15.900012+00:00",
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} | 20 | [
"Ca",
"O",
"Pr",
"Sn"
] | 4 | {
"Ca": 2,
"Pr": 2,
"Sn": 4,
"O": 12
} | {
"Ca": 1,
"Pr": 1,
"Sn": 2,
"O": 6
} | CaPr(SnO3)2 | ABC2D6 | Ca-O-Pr-Sn | 279.126486 | 6.120413 | 13.956324 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmn2_1",
"number": 31,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
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],
"pbc": [
true,
tr... | -134.89616 | [
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[
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[
-0.0981... | [
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-12.85037806,
-6.50990303,
0,
0,
0
] | mp-1044508 | 0 | PBE | -2.267446 | -5.465433 | [
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} | 11 | [
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} | {
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} | LiCo(PtO2)3 | ABC3D6 | Co-Li-O-Pt | 127.735298 | 9.712478 | 11.6123 | {
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} | 32 | [
"Br",
"N",
"Ru",
"Zn"
] | 4 | {
"Zn": 2,
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} | {
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"Br": 7,
"N": 6
} | ZnRu2Br7N6 | AB2C6D7 | Br-N-Ru-Zn | 857.179668 | 3.52928 | 26.786865 | {
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} | 6 | [
"Fe",
"Mn",
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} | {
"Y": 1,
"Mn": 1,
"Fe": 1
} | YMnFe | ABC | Fe-Mn-Y | 113.963163 | 5.81927 | 18.99386 | {
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} | {
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} | 9 | [
"Ga",
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{
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} | 4 | [
"Nb",
"Rh",
"Ti"
] | 3 | {
"Ti": 2,
"Nb": 1,
"Rh": 1
} | {
"Ti": 2,
"Nb": 1,
"Rh": 1
} | Ti2NbRh | ABC2 | Nb-Rh-Ti | 65.484798 | 7.392912 | 16.3712 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -32.71502 | [
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] | [
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] | matpes-20240214_1097302_8 | 0 | PBE | null | -5.982349 | [
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[
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{
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} | 36 | [
"F",
"N",
"O",
"P",
"Sb"
] | 5 | {
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"O": 16,
"F": 4
} | {
"Sb": 1,
"P": 1,
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"O": 4,
"F": 1
} | SbPN2O4F | ABCD2E4 | F-N-O-P-Sb | 860.602637 | 2.035577 | 23.905629 | {
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"number": 1,
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"symprec": 0.1,
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} | {
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... | -196.900743 | [
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] | matpes-20240214_1209084_5 | 0 | PBE | null | -3.670122 | [
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