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 14:41:55.476963+00:00",
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} | 8 | [
"Al",
"U"
] | 2 | {
"U": 2,
"Al": 6
} | {
"U": 1,
"Al": 3
} | UAl3 | AB3 | Al-U | 157.151221 | 6.74087 | 19.643903 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
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0
],
[
3.17592257,
5.50086232,
0
],
[
0,
0,
4.49766555
]
],
"pbc... | -45.476907 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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[
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[
4e-8,
0.35703... | [
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13.1408816,
0,
0,
-0.00000191
] | mp-1187755 | 0 | PBE | -0.094611 | -4.360989 | [
0,
0,
0.3570332007,
0.357033166,
0.35703338,
0.3570332007,
0.357033166,
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13.1974,
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3.257374,
3.264698,
3.276082,
3.262047,
3.264481
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0.059743,
0.059523,
0.059371,
0.059482,
0.059711,
0.059443
] | {
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} | [
1.028581,
1.028589,
-0.342861,
-0.34286,
-0.342868,
-0.342861,
-0.34286,
-0.342861
] | {
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],
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3.343423,
3.343421,
3.343431,
3.343427,
3.343424
],
"spin_moments": [
2.45185,
... |
{
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"build_date": "2025-03-20 14:41:22.229091+00:00",
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} | 4 | [
"P",
"Si",
"Zn"
] | 3 | {
"Zn": 1,
"Si": 1,
"P": 2
} | {
"Zn": 1,
"Si": 1,
"P": 2
} | ZnSiP2 | ABC2 | P-Si-Zn | 77.913777 | 3.312862 | 19.478444 | {
"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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0,
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[
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0
],
[
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6.7256237749
... | -16.403038 | [
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],
[
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],
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],
[
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] | [
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-25.15439218,
6.43014292,
4.11886913,
3.81614526,
32.78345508
] | matpes-20240214_1064667_4 | 0 | PBE | null | -2.947957 | [
1.2282195766,
0.6218662593,
1.4841573554,
0.3763025028
] | [
11.375506,
2.897542,
5.897963,
5.82899
] | [
0.000064,
0.000073,
0.000275,
0.000053
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 283,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.455605,
0.019819,
-0.352897,
-0.122527
] | {
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0.545465,
0.403574,
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],
"bond_order_sums": [
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3.818632,
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],
"spin_moments": [
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0.000075,
0.000227,
0.000057
],
"dipoles": [
[
-0.014481,
-0.017218,
0.039324
... |
{
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"build_date": "2025-03-20 14:40:50.557356+00:00",
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} | 4 | [
"Rb",
"Tl"
] | 2 | {
"Rb": 1,
"Tl": 3
} | {
"Rb": 1,
"Tl": 3
} | RbTl3 | AB3 | Rb-Tl | 228.741152 | 5.071593 | 57.185288 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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0,
0
],
[
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0
],
[
0.0385563981,
-0.3410369622,
6.260347988
... | -6.955421 | [
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],
[
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],
[
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],
[
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]
] | [
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-3.54648554,
-1.27677489,
-0.19191286,
4.91440559
] | matpes-20240214_975198_3 | 0 | PBE | null | -1.56382 | [
0.2548211632,
0.1663085765,
0.2752293419,
0.2527734868
] | [
8.292039,
13.25406,
13.205119,
13.248783
] | [
0.000013,
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-0.000101
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 157,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.283039,
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-0.110505
] | {
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"bond_order_sums": [
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-0.000088,
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],
"dipoles": [
[
0.009824,
-0.005778,
0.0335... |
{
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"build_date": "2025-03-20 14:41:36.379335+00:00",
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} | 18 | [
"O",
"Sn",
"Sr",
"Zr"
] | 4 | {
"Sr": 1,
"Zr": 4,
"Sn": 1,
"O": 12
} | {
"Sr": 1,
"Zr": 4,
"Sn": 1,
"O": 12
} | SrZr4SnO12 | ABC4D12 | O-Sn-Sr-Zr | 274.040492 | 4.624698 | 15.224472 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0,
4.04666525,
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],
[
0,
-4.04666525,
4.02328642
],
[
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0,
0
]
],
"pbc... | -146.936683 | [
[
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-0.03333511
],
[
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[
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[
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-0... | [
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-25.05477065,
-39.24622299,
0.0052493,
-0.01070593,
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] | mp-1519570 | 0 | PBE | -2.66435 | -6.595345 | [
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7.178033,
7.250214,
7.250216,
7.17804,
7.23536,
7.059074,
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] | [
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0.018403,
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0.420575
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"md_ensemble": null,
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} | [
0.869,
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1.535396,
1.535424,
0.733047,
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"bond_order_sums": [
1... |
{
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"build_date": "2025-03-20 14:42:05.423410+00:00",
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} | 26 | [
"As",
"O",
"Zr"
] | 3 | {
"Zr": 2,
"As": 4,
"O": 20
} | {
"Zr": 1,
"As": 2,
"O": 10
} | Zr(AsO5)2 | AB2C10 | As-O-Zr | 446.519423 | 2.982973 | 17.173824 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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[
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0
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[
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12.0096091861
... | -161.132827 | [
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[
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0.50366... | [
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27.53943858,
-19.58999431,
-7.74718154,
-20.97326307,
-36.24173069
] | matpes-20240214_1192893_0 | 0 | PBE | null | -4.573629 | [
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0.420083,
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0.042146,
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-0.0... | {
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} | [
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0.179826,
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0.184963,
0... | {
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{
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"build_date": "2025-03-20 14:40:49.542683+00:00",
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} | 4 | [
"Mn",
"Ti",
"V"
] | 3 | {
"Ti": 1,
"Mn": 2,
"V": 1
} | {
"Ti": 1,
"Mn": 2,
"V": 1
} | TiMn2V | ABC2 | Mn-Ti-V | 53.461748 | 6.48181 | 13.365437 | {
"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,
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[
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0
],
[
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4.6614628072
... | -32.947877 | [
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],
[
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] | [
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-21.33405894,
-87.85583588,
4.62626132,
-19.19915526
] | matpes-20240214_865678_6 | 0 | PBE | null | -4.159593 | [
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} | [
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[
-0.002451,
-0.028039,
0.026483... |
{
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[
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] | matpes-20240214_962072_34 | 0 | PBE | null | -2.707168 | [
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} | [
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[
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[
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... |
{
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"build_date": "2025-03-20 14:41:56.072031+00:00",
"license": null
} | 148 | [
"C",
"H",
"N",
"V"
] | 4 | {
"V": 4,
"H": 96,
"C": 32,
"N": 16
} | {
"V": 1,
"H": 24,
"C": 8,
"N": 4
} | VH24(C2N)4 | AB4C8D24 | C-H-N-V | 1,608.074788 | 0.938634 | 10.86537 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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0
],
[
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... | -804.656056 | [
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[
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[
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0.54764... | [
8.88225374,
7.48337972,
6.53504737,
10.17346577,
3.07948999,
-6.56688419
] | matpes-20240214_1205195_0 | 1.1375 | PBE | null | -4.003604 | [
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0.8021069018,
0.6221567751,
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0.97724... | [
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0.000186,
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} | [
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0.091222,
0.099143,
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0.08720... | {
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{
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"build_date": "2025-03-20 14:41:38.336732+00:00",
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} | 28 | [
"F",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 4,
"Mn": 8,
"O": 13,
"F": 3
} | {
"Li": 4,
"Mn": 8,
"O": 13,
"F": 3
} | Li4Mn8O13F3 | A3B4C8D13 | F-Li-Mn-O | 312.72555 | 3.888199 | 11.16877 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
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} | {
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],
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... | -203.351706 | [
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],
[
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[
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0.0516... | [
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1.74776838,
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] | mp-766808 | 0 | PBE | -1.939422 | -4.984688 | [
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0.078477,
0.04355,
0.070461,
0.165617,
0.081863,
0.100475,
0.194... | {
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"md_temperature": null,
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} | [
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0.444001,
0.444061,
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-0.521173,
-0.546189,
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-0.28... | {
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-0.912304,
-0.957072,
-0.8... |
{
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"build_date": "2025-03-20 14:40:23.008920+00:00",
"license": null
} | 4 | [
"Al",
"Be",
"Ir"
] | 3 | {
"Be": 1,
"Al": 1,
"Ir": 2
} | {
"Be": 1,
"Al": 1,
"Ir": 2
} | BeAlIr2 | ABC2 | Al-Be-Ir | 55.00402 | 12.692466 | 13.751005 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1096431256,
0,
0
],
[
0.3077379604,
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0
],
[
-0.9208031353,
1.033760962,
4.6797694742
... | -26.165241 | [
[
-0.44805253,
-0.21935864,
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],
[
-0.39939676,
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-0.51619117
],
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],
[
-0.09836031,
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]
] | [
25.57018139,
-11.35216902,
-51.36973267,
44.82476611,
-26.47883808,
-102.77188557
] | matpes-20240214_865966_12 | 0 | PBE | null | -5.762504 | [
0.5008740849,
1.0784987135,
1.147441648,
0.7153905072
] | [
2.527569,
0.966957,
10.804589,
10.700885
] | [
0.000057,
0.000114,
0.000577,
0.000721
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 53,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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],
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],
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],
"dipoles": [
[
-0.038018,
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-0.03867
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:41:43.690951+00:00",
"license": null
} | 15 | [
"Bi",
"La",
"O"
] | 3 | {
"La": 1,
"Bi": 5,
"O": 9
} | {
"La": 1,
"Bi": 5,
"O": 9
} | LaBi5O9 | AB5C9 | Bi-La-O | 257.743847 | 8.55449 | 17.182923 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.982967,
9.392377,
0
],
[
-1.982967,
9.392377,
0
],
[
0,
1.04883,
6.919382
]
],
"pbc": [... | -92.200241 | [
[
0,
-0.01650824,
-0.02960195
],
[
0,
-0.04576439,
-0.02436
],
[
0,
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[
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[
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],
[
0,
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],
[
0,
0.09938692,
0... | [
3.32916913,
-3.38898977,
2.2816867,
0.56333741,
0,
0
] | mp-753069 | 1.5151 | PBE | -1.557755 | -4.735134 | [
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0.0518438906,
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0.0918541477,
0.0739815241,
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0
] | {
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"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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"mlip_name": null
} | [
1.19687,
0.69845,
0.709731,
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0.710864,
0.79459,
-0.579933,
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-0.484218,
-0.508038,
-0.492525,
-0.483647,
-0.537036,
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] | {
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1.302202,
1.361515,
1.51203,
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-0.95928,
-0.852927
],
"bond_order_sums": [
2.668855,
3.228394,
3.117655,
3.078... |
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