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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:41:31.369176+00:00",
"license": null
} | 5 | [
"Hg",
"Mn",
"N"
] | 3 | {
"Mn": 3,
"Hg": 1,
"N": 1
} | {
"Mn": 3,
"Hg": 1,
"N": 1
} | Mn3HgN | ABC3 | Hg-Mn-N | 81.930307 | 7.689786 | 16.386061 | {
"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": [
[
2.8353799279,
0,
0
],
[
0.7400495035,
4.103860413,
0
],
[
0.5795409124,
-2.2242123,
7.0411036882
... | -33.08111 | [
[
0.34957843,
0.38933529,
0.42708911
],
[
-0.98419953,
0.33961993,
1.07799065
],
[
0.68930031,
-0.11057967,
-0.88937098
],
[
0.13083245,
-0.12580831,
0.81268565
],
[
-0.18551166,
-0.49256724,
-1.42839444
]
] | [
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-29.89570467,
-36.37991728,
-5.73723314,
2.84582306,
-43.05527378
] | matpes-20240214_1206402_11 | 0 | PBE | null | -2.901451 | [
0.6754199839,
1.4986841739,
1.1306385456,
0.8327081281,
1.5222837246
] | [
12.282767,
12.511773,
12.77754,
12.165182,
6.262738
] | [
2.939038,
1.682827,
1.712725,
-0.000064,
-0.100196
] | {
"original_mp_id": "mp-1206402",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 831,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.324721,
0.240758,
0.032511,
0.208331,
-0.806321
] | {
"partial_charges": [
0.435441,
0.229142,
-0.116581,
0.008968,
-0.55697
],
"bond_order_sums": [
3.38726,
3.967574,
4.013165,
2.574752,
3.414103
],
"spin_moments": [
2.904026,
1.694455,
1.721255,
0.026935,
-0.112342
],
"dipoles": [
[
0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
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"build_date": "2025-03-20 14:41:38.527694+00:00",
"license": null
} | 22 | [
"K",
"Mn",
"P",
"Se"
] | 4 | {
"K": 4,
"Mn": 2,
"P": 4,
"Se": 12
} | {
"K": 2,
"Mn": 1,
"P": 2,
"Se": 6
} | K2Mn(PSe3)2 | AB2C2D6 | K-Mn-P-Se | 637.444732 | 3.484658 | 28.974761 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.888945,
0,
0
],
[
0,
6.560809,
0
],
[
0,
4.881516,
7.538202
]
],
"pbc": [
true,
... | -98.33152 | [
[
0.01071739,
0.0006421,
0.00339916
],
[
0.01071739,
-0.0006421,
-0.00339916
],
[
-0.01071739,
-0.0006421,
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],
[
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0.0006421,
0.00339916
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00007381,
0.0163401... | [
-0.94211311,
-1.91900146,
-0.1211678,
0.00410948,
0,
0
] | mp-863265 | 0.7646 | PBE | -0.573428 | -3.198922 | [
0.0112618395,
0.0112618395,
0.0112618395,
0.0112618395,
0,
0,
0.0192163512,
0.0192163512,
0.0192163512,
0.0192163512,
0.0733789913,
0.0733789913,
0.0733789913,
0.0733789913,
0.0776084229,
0.0776084229,
0.0776084229,
0.0776084229,
0.086923086,
0.086923086,
0.086923086,
0.086... | [
8.16166,
8.16166,
8.16166,
8.16166,
11.95094,
11.95094,
4.635953,
4.635953,
4.642906,
4.642906,
6.584422,
6.584422,
6.584422,
6.584422,
6.558579,
6.558576,
6.558576,
6.558579,
6.580438,
6.580438,
6.580443,
6.580443
] | [
0.007656,
0.007656,
0.007656,
0.007656,
4.466804,
4.466804,
0.026873,
0.026873,
0.026866,
0.026866,
0.081444,
0.081444,
0.081444,
0.081444,
0.087789,
0.087789,
0.087789,
0.087789,
0.062542,
0.062542,
0.062542,
0.062542
] | {
"original_mp_id": "mp-863265",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
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"database_version": null,
"build_date": "2025-03-20 14:41:12.298314+00:00",
"license": null
} | 9 | [
"Lu",
"Mg",
"Tl"
] | 3 | {
"Lu": 3,
"Mg": 3,
"Tl": 3
} | {
"Lu": 1,
"Mg": 1,
"Tl": 1
} | LuMgTl | ABC | Lu-Mg-Tl | 216.155251 | 9.302833 | 24.01725 | {
"crystal_system": "Hexagonal",
"symbol": "P-62m",
"number": 189,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.70022547,
-6.40897897,
0
],
[
3.70022547,
6.40897897,
0
],
[
0,
0,
4.55741692
]
],
"pbc... | -26.838353 | [
[
-0.01136256,
0.01968054,
0
],
[
-0.01136256,
-0.01968054,
0
],
[
0.02272512,
0,
0
],
[
-0.00492614,
0.00853233,
0
],
[
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0
],
[
0.00985229,
0,
0
],
[
0,
0,
0
],
[
0,
0,
... | [
14.06580349,
14.0658055,
19.20317626,
0,
0,
0
] | mp-1205959 | 0 | PBE | -0.251324 | -2.834737 | [
0.0227251276,
0.0227251276,
0.02272512,
0.0098522845,
0.0098522845,
0.00985229,
0,
0,
0
] | [
7.698712,
7.698712,
7.700172,
6.702873,
6.702873,
6.703387,
15.498496,
15.498496,
15.796278
] | [
0,
0,
0,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000005
] | {
"original_mp_id": "mp-1205959",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.248273,
0.248272,
0.248273,
0.151055,
0.151057,
0.15106,
-0.419944,
-0.419944,
-0.358102
] | {
"partial_charges": [
0.741205,
0.741204,
0.741205,
0.684946,
0.684948,
0.684951,
-1.398167,
-1.398167,
-1.482126
],
"bond_order_sums": [
2.986306,
2.986307,
2.986303,
2.017138,
2.017138,
2.017135,
4.079323,
4.079323,
3.964243
],
"spin_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.888559+00:00",
"license": null
} | 4 | [
"Ge",
"Pa"
] | 2 | {
"Pa": 3,
"Ge": 1
} | {
"Pa": 3,
"Ge": 1
} | Pa3Ge | AB3 | Ge-Pa | 89.332764 | 14.233903 | 22.333191 | {
"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": [
[
3.30917648,
0,
0
],
[
-1.6002098186,
40.0937150591,
0
],
[
0.6974800272,
5.744375137,
0.6733091901
... | -32.321649 | [
[
-0.46973148,
-0.05910943,
0.49239578
],
[
-0.45765118,
-0.29312655,
0.7547837
],
[
0.6561268,
-0.45656638,
-0.63494902
],
[
0.27125586,
0.80880236,
-0.61223046
]
] | [
26.06103186,
12.36019652,
153.75822111,
-64.16313549,
-39.33599728,
37.7955307
] | matpes-20240214_862864_32 | 0 | PBE | null | -6.361308 | [
0.6830777351,
0.9300893563,
1.0208405826,
1.0500319687
] | [
12.77444,
12.574859,
12.779523,
14.871178
] | [
0.001051,
0.001188,
0.000241,
-0.000022
] | {
"original_mp_id": "mp-862864",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 998,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.097549,
0.248886,
0.19572,
-0.542155
] | {
"partial_charges": [
0.094254,
0.254455,
0.120877,
-0.469586
],
"bond_order_sums": [
6.068256,
5.396047,
6.090062,
3.763923
],
"spin_moments": [
0.001036,
0.001211,
0.000272,
-0.000061
],
"dipoles": [
[
-0.043055,
0.030712,
0.020557
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.142277+00:00",
"license": null
} | 6 | [
"Ag",
"Te"
] | 2 | {
"Ag": 4,
"Te": 2
} | {
"Ag": 2,
"Te": 1
} | Ag2Te | AB2 | Ag-Te | 150.775813 | 7.562533 | 25.129302 | {
"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": [
[
8.9134027787,
0,
0
],
[
4.9831933335,
4.9766649856,
0
],
[
3.1710790087,
-0.8920234656,
3.3989888549
... | -15.507601 | [
[
-0.01622807,
0.45362962,
0.40975061
],
[
0.07709903,
-0.26175018,
-0.32517792
],
[
0.03032887,
-0.12483987,
-0.63897756
],
[
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0.52646257
],
[
-0.16982781,
0.29770525,
0.73986001
],
[
0.47123311,
-0.297... | [
-14.28569616,
-10.72202752,
12.12630934,
23.62728615,
4.91011886,
0.83156266
] | matpes-20240214_32811_0 | 0 | PBE | null | -2.233226 | [
0.6115053105,
0.4244974638,
0.6517646475,
0.6601478687,
0.8153911548,
0.9041676057
] | [
10.97038,
10.963445,
10.982416,
10.9658,
6.044936,
6.073025
] | [
0.000189,
0.000223,
0.000209,
0.000196,
0.000242,
0.000365
] | {
"original_mp_id": "mp-32811",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 778,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.048981,
0.042865,
0.023109,
0.066646,
-0.095105,
-0.086496
] | {
"partial_charges": [
0.034922,
0.007404,
-0.013738,
0.034552,
-0.015767,
-0.047373
],
"bond_order_sums": [
2.945436,
2.671382,
2.808032,
2.681594,
2.964224,
2.765787
],
"spin_moments": [
0.000192,
0.000226,
0.000198,
0.000196,
0.00023,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:54.667378+00:00",
"license": null
} | 7 | [
"Cu",
"O",
"Y"
] | 3 | {
"Y": 2,
"Cu": 1,
"O": 4
} | {
"Y": 2,
"Cu": 1,
"O": 4
} | Y2CuO4 | AB2C4 | Cu-O-Y | 88.789428 | 5.710752 | 12.684204 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.942158,
1.942158,
5.884806
],
[
1.942158,
-1.942158,
5.884806
],
[
1.942158,
1.942158,
-5.884806
... | -55.336925 | [
[
0,
0,
-0.16119808
],
[
0,
0,
0.16119808
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-18.41201564,
-18.41201564,
-14.34209305,
0,
0,
0
] | mp-754364 | 0 | PBE | -2.705622 | -6.342607 | [
0.16119808,
0.16119808,
0,
0,
0,
0,
0
] | [
8.840101,
8.840097,
16.067452,
7.234116,
7.392198,
7.234116,
7.39192
] | [
0.000001,
0.000001,
-0.000001,
0,
-0.000001,
0,
-0.000001
] | {
"original_mp_id": "mp-754364",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.103493,
1.103496,
0.736563,
-0.622243,
-0.849533,
-0.622243,
-0.849533
] | {
"partial_charges": [
1.832055,
1.832058,
0.949115,
-1.111225,
-1.195389,
-1.111225,
-1.195389
],
"bond_order_sums": [
2.54664,
2.546639,
2.497998,
2.219711,
2.017214,
2.219711,
2.017214
],
"spin_moments": [
0,
0,
-0.000001,
0.000001,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:47.334753+00:00",
"license": null
} | 3 | [
"Mo",
"Re",
"V"
] | 3 | {
"V": 1,
"Re": 1,
"Mo": 1
} | {
"V": 1,
"Re": 1,
"Mo": 1
} | VReMo | ABC | Mo-Re-V | 46.394138 | 11.921904 | 15.464713 | {
"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": [
[
4.2993711448,
0,
0
],
[
1.4398453449,
2.2216735545,
0
],
[
0.3304046048,
-0.8339409209,
4.85710983
... | -30.490462 | [
[
-0.24264806,
0.06723144,
-0.63777472
],
[
0.14438321,
0.18328001,
0.45068917
],
[
0.09826486,
-0.25051145,
0.18708556
]
] | [
118.91773284,
135.98037882,
-15.73458534,
-178.4822678,
149.03721084,
154.18271843
] | matpes-20240214_1216241_4 | 0 | PBE | null | -5.880544 | [
0.6856783072,
0.5075025136,
0.3277391891
] | [
10.336092,
13.728956,
11.934952
] | [
0.00001,
-0.000103,
-0.00007
] | {
"original_mp_id": "mp-1216241",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 119,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.125404,
-0.229277,
0.103873
] | {
"partial_charges": [
0.387135,
-0.478983,
0.091847
],
"bond_order_sums": [
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6.280611,
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} | 32 | [
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"Cl",
"N",
"O"
] | 4 | {
"Ag": 4,
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"Cl": 4,
"O": 16
} | {
"Ag": 1,
"N": 2,
"Cl": 1,
"O": 4
} | AgN2ClO4 | ABC2D4 | Ag-Cl-N-O | 649.70597 | 2.405878 | 20.303312 | {
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"symbol": "P1",
"number": 1,
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{
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} | 10 | [
"Ca",
"F",
"N",
"Sn"
] | 4 | {
"Ca": 6,
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"N": 1,
"F": 1
} | {
"Ca": 6,
"Sn": 2,
"N": 1,
"F": 1
} | Ca6Sn2NF | ABC2D6 | Ca-F-N-Sn | 345.534802 | 2.455203 | 34.55348 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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} | {
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[
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... | -34.675647 | [
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[
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[
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[
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] | matpes-20240214_989590_8 | 0 | PBE | null | -2.95971 | [
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"md_step": 872,
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} | [
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0.413321,
-0.207323,
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{
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"build_date": "2025-03-20 14:41:51.840764+00:00",
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} | 5 | [
"Al",
"Ru"
] | 2 | {
"Al": 3,
"Ru": 2
} | {
"Al": 3,
"Ru": 2
} | Al3Ru2 | A2B3 | Al-Ru | 78.53598 | 5.985449 | 15.707196 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
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[
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],
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... | -31.890703 | [
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[
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[
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[
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[
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-0.10608994
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] | [
-4.27301759,
-4.27301644,
-12.20409286,
0,
0,
0
] | mp-1069983 | 0 | PBE | -0.441739 | -5.572566 | [
0,
0.1201536,
0.1201536,
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] | [
1.289536,
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-0.000001,
0,
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} | [
-0.477687,
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-0.333462,
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],
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-0.000002,
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:54.620640+00:00",
"license": null
} | 4 | [
"Mn",
"Si",
"Ti"
] | 3 | {
"Ti": 2,
"Mn": 1,
"Si": 1
} | {
"Ti": 2,
"Mn": 1,
"Si": 1
} | Ti2MnSi | ABC2 | Mn-Si-Ti | 54.707661 | 5.425819 | 13.676915 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
0,
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],
[
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0,
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],
[
3.013048,
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0
]
],
"pbc": [... | -31.419919 | [
[
0,
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0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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]
] | [
-22.54747534,
-22.54747534,
-22.54747534,
0,
0,
0
] | mp-999047 | 0 | PBE | -0.35854 | -5.159379 | [
0,
0,
0,
0
] | [
9.11579,
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13.578811,
5.087515
] | [
-0.005411,
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} | [
0.562683,
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-0.84691
] | {
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0.00041,
-0.00049
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
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