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,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:08.150191+00:00",
"license": null
} | 3 | [
"C",
"N",
"Si"
] | 3 | {
"Si": 1,
"C": 1,
"N": 1
} | {
"Si": 1,
"C": 1,
"N": 1
} | SiCN | ABC | C-N-Si | 32.621799 | 2.753986 | 10.873933 | {
"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": [
[
2.8787057104,
0,
0
],
[
0.7560330172,
4.519613872,
0
],
[
0.621255122,
0.5783515395,
2.5073173632
... | -20.056017 | [
[
0.17592019,
0.10447647,
0.23126555
],
[
0.32944454,
0.06499405,
-0.42717215
],
[
-0.50536473,
-0.16947051,
0.1959066
]
] | [
-63.96607884,
-127.09216703,
191.73994142,
21.16057022,
33.077556,
-67.99160082
] | matpes-20240214_8003_54 | 0 | PBE | null | -4.94727 | [
0.3087830964,
0.5433543753,
0.5678848123
] | [
2.358251,
3.914549,
6.7272
] | [
-0.000053,
-0.000196,
-0.000056
] | {
"original_mp_id": "mp-8003",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 572,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.153739,
0.125314,
-0.279053
] | {
"partial_charges": [
0.236794,
-0.024629,
-0.212165
],
"bond_order_sums": [
4.199058,
3.63908,
3.642349
],
"spin_moments": [
-0.000052,
-0.000212,
-0.000041
],
"dipoles": [
[
-0.082479,
0.152219,
-0.010175
],
[
-0.015217,
-0.1... |
{
"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 14:40:39.787120+00:00",
"license": null
} | 10 | [
"Cl",
"H",
"Na",
"Zn"
] | 4 | {
"Na": 2,
"Zn": 1,
"H": 3,
"Cl": 4
} | {
"Na": 2,
"Zn": 1,
"H": 3,
"Cl": 4
} | Na2ZnH3Cl4 | AB2C3D4 | Cl-H-Na-Zn | 323.750929 | 1.314191 | 32.375093 | {
"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": [
[
6.5743541931,
0,
0
],
[
-2.317368386,
5.9948560047,
0
],
[
0.0950924205,
-1.5431277957,
8.2144628344
... | -28.054911 | [
[
-0.31008119,
-0.27715464,
-0.43922195
],
[
0.42791255,
0.23396194,
-0.56497441
],
[
-0.05879556,
0.01946749,
-0.4993286
],
[
-3.38830253,
0.96794851,
-0.59515381
],
[
0.09457704,
0.04913939,
0.1622886
],
[
3.34841899,
-0.97355... | [
15.21993158,
-2.68321561,
1.70163509,
-0.32809806,
6.23183287,
-12.37393962
] | matpes-20240214_1210311_7 | 1.233 | PBE | null | -2.320192 | [
0.6048809472,
0.7463534175,
0.5031549978,
3.5737552253,
0.1941573739,
3.5566674267,
0.4139700115,
0.8142113087,
0.5377336142,
0.5959242361
] | [
6.129193,
6.130611,
10.9416,
1.013603,
1.026653,
0.978841,
7.696944,
7.67313,
7.710422,
7.699001
] | [
0.015152,
0.014941,
-0.000225,
0.019793,
0.847456,
0.019648,
0.00362,
0.052489,
0.011213,
0.015989
] | {
"original_mp_id": "mp-1210311",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:41:32.298895+00:00",
"license": null
} | 9 | [
"Br",
"Cu",
"N"
] | 3 | {
"Cu": 1,
"Br": 2,
"N": 6
} | {
"Cu": 1,
"Br": 2,
"N": 6
} | Cu(BrN3)2 | AB2C6 | Br-Cu-N | 481.831355 | 1.059375 | 53.536817 | {
"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": [
[
15.9480608854,
0,
0
],
[
-5.7226694321,
5.4457813571,
0
],
[
2.9797272523,
-1.4472612994,
5.5478788949
... | -47.619904 | [
[
-1.20661084,
2.2929696,
0.309269
],
[
0.68269033,
-2.32826627,
-2.43175939
],
[
-1.6135082,
-0.84980141,
-0.56631554
],
[
-0.20328697,
0.12970772,
0.43864041
],
[
1.68330086,
0.38348451,
1.7049325
],
[
0.20857798,
-0.13463031,... | [
16.68994209,
14.5581399,
45.02332294,
-2.07156877,
16.20165742,
-10.28244154
] | matpes-20240214_1181539_23 | 0.0295 | PBE | null | -3.130596 | [
2.6094571505,
3.4351628261,
1.909524663,
0.5005547863,
2.426387641,
0.4501996103,
1.1939661543,
0.690524618,
0.7425681431
] | [
16.352672,
6.737799,
6.367454,
5.007015,
5.734232,
4.994483,
5.805219,
4.990423,
5.010702
] | [
0.206829,
0.2028,
0.100341,
0.000257,
0.379503,
0.00027,
0.109586,
0.000199,
0.000315
] | {
"original_mp_id": "mp-1181539",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 59,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.566709,
0.146284,
0.355789,
0.000548,
-0.536384,
-0.001224,
-0.531559,
0.002607,
-0.002769
] | {
"partial_charges": [
0.424928,
0.215155,
0.435428,
-0.002749,
-0.537004,
0.000749,
-0.53606,
0.002786,
-0.003234
],
"bond_order_sums": [
2.508967,
2.154707,
2.942287,
2.831834,
3.083302,
2.786496,
3.218335,
2.865244,
2.827395
],
"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 14:42:41.399935+00:00",
"license": null
} | 30 | [
"Cu",
"Fe",
"O",
"P"
] | 4 | {
"Fe": 4,
"Cu": 2,
"P": 4,
"O": 20
} | {
"Fe": 2,
"Cu": 1,
"P": 2,
"O": 10
} | Fe2Cu(PO5)2 | AB2C2D10 | Cu-Fe-O-P | 360.198967 | 3.662025 | 12.006632 | {
"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": [
[
-6.086238,
0.000007,
3.27692
],
[
-6.058698,
0.000022,
-4.007688
],
[
0.000025,
-8.140897,
0.000038
... | -205.321561 | [
[
-0.3460096,
0.12130892,
-0.55951703
],
[
0.34853203,
0.12388695,
0.55703326
],
[
0.08887264,
0.05691622,
-0.33722413
],
[
-0.08742102,
0.05302199,
0.33424237
],
[
-0.02944317,
-0.16112035,
-0.13553287
],
[
-0.00644984,
-0.1642... | [
-47.18388781,
-25.54799996,
-28.98486,
0.03771181,
-13.330616,
0.04683793
] | mp-1193267 | 0 | PBE | -1.471659 | -5.104546 | [
0.6689527668,
0.6686618017,
0.3533523965,
0.3495307255,
0.2125931003,
0.2066404601,
0.6545260052,
0.7293683094,
0.7277062372,
0.6557136081,
0.4737026771,
0.3807483108,
0.3798986334,
0.4742663105,
0.7558674179,
0.6278989677,
0.6282618033,
0.7535310879,
0.1616326095,
0.1570148847... | [
12.222512,
12.222434,
12.224058,
12.224363,
15.691984,
15.692036,
1.307689,
1.298693,
1.298666,
1.307149,
7.318693,
7.319974,
7.32011,
7.319019,
7.336565,
7.347618,
7.347108,
7.336478,
7.278631,
7.272029,
7.272003,
7.27853,
7.34647,
7.352885,
7.352907,
7.346779,
6... | [
-3.58081,
-3.581092,
3.64532,
3.644924,
-0.005516,
-0.00505,
-0.004095,
0.004116,
0.004118,
-0.004079,
-0.13534,
0.147985,
0.148059,
-0.135091,
-0.108525,
0.127719,
0.127504,
-0.108474,
0.041064,
-0.037677,
-0.037649,
0.04116,
0.045773,
-0.03657,
-0.03686,
0.045926,... | {
"original_mp_id": "mp-1193267",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.888488,
0.888597,
0.890129,
0.890086,
0.871535,
0.871579,
0.45112,
0.455127,
0.455304,
0.45125,
-0.320602,
-0.323186,
-0.323121,
-0.320615,
-0.31934,
-0.324674,
-0.324751,
-0.319431,
-0.358118,
-0.357002,
-0.356869,
-0.35792,
-0.339213,
-0.339002,
-0.339108,
-0.33... | {
"partial_charges": [
1.456718,
1.456826,
1.461921,
1.461691,
1.242873,
1.242814,
1.600184,
1.612793,
1.612958,
1.600503,
-0.694254,
-0.699485,
-0.699501,
-0.694306,
-0.694092,
-0.706173,
-0.706132,
-0.694048,
-0.779386,
-0.772945,
-... |
{
"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 14:40:28.153146+00:00",
"license": null
} | 5 | [
"Ca",
"F",
"Rb"
] | 3 | {
"Rb": 1,
"Ca": 1,
"F": 3
} | {
"Rb": 1,
"Ca": 1,
"F": 3
} | RbCaF3 | ABC3 | Ca-F-Rb | 98.541251 | 3.076036 | 19.70825 | {
"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": [
[
4.327584367,
0,
0
],
[
0.1169043096,
3.5233576889,
0
],
[
0.0508438418,
-1.8506458089,
6.4627267473
... | -24.900325 | [
[
-0.02069272,
-0.05083632,
-0.15748219
],
[
-0.66745314,
0.17207401,
0.05848999
],
[
0.34019181,
-0.07458941,
0.48192666
],
[
-0.15634197,
-0.05134293,
-0.40957515
],
[
0.50429602,
0.00469465,
0.02664068
]
] | [
-7.89916764,
-4.004877,
-30.8451358,
1.01986166,
-8.34135998,
1.70555769
] | matpes-20240214_3654_2 | 5.8644 | PBE | null | -4.679717 | [
0.1667727803,
0.6917544636,
0.5945984807,
0.4413963203,
0.5050210306
] | [
8.105542,
8.366199,
7.843866,
7.852028,
7.832367
] | [
-0.000096,
-0.00012,
-0.000001,
-0.000005,
-0.000034
] | {
"original_mp_id": "mp-3654",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 696,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.783498,
0.770622,
-0.523453,
-0.54099,
-0.489677
] | {
"partial_charges": [
0.860889,
1.417673,
-0.758983,
-0.780809,
-0.738771
],
"bond_order_sums": [
0.732939,
1.501148,
0.782261,
0.739464,
0.850531
],
"spin_moments": [
-0.000184,
-0.000065,
0.000008,
0.000009,
-0.000023
],
"dipoles": [
[
... |
{
"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 14:41:24.034725+00:00",
"license": null
} | 5 | [
"Ba",
"Mg",
"Si"
] | 3 | {
"Ba": 1,
"Mg": 2,
"Si": 2
} | {
"Ba": 1,
"Mg": 2,
"Si": 2
} | Ba(MgSi)2 | AB2C2 | Ba-Mg-Si | 144.233381 | 2.787356 | 28.846676 | {
"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": [
[
4.8868714272,
0,
0
],
[
1.5963021886,
5.143942828,
0
],
[
1.7331778956,
-1.6941573324,
5.7377119103
... | -16.370736 | [
[
-0.10374984,
-0.01668238,
0.17373044
],
[
0.04253104,
0.40962195,
0.08661937
],
[
0.19583166,
-0.36818363,
0.1279275
],
[
-0.1989481,
0.57079557,
-0.3972911
],
[
0.06433524,
-0.59555152,
0.00901379
]
] | [
18.51848121,
-23.73393616,
0.22408663,
7.40448424,
-19.81091858,
-22.80506417
] | matpes-20240214_7875_0 | 0 | PBE | null | -2.667879 | [
0.2030384123,
0.420834821,
0.4362048483,
0.7233451094,
0.5990842048
] | [
8.902608,
7.134594,
7.047903,
5.455422,
5.459473
] | [
-0.000015,
0.000005,
-0.000006,
-0.000124,
-0.000124
] | {
"original_mp_id": "mp-7875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:40:48.043305+00:00",
"license": null
} | 4 | [
"Hf",
"Hg",
"Re"
] | 3 | {
"Hf": 2,
"Re": 1,
"Hg": 1
} | {
"Hf": 2,
"Re": 1,
"Hg": 1
} | Hf2ReHg | ABC2 | Hf-Hg-Re | 118.146517 | 10.453721 | 29.536629 | {
"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": [
[
2.7033603954,
0,
0
],
[
1.4179391753,
27.1186865618,
0
],
[
0.5569262061,
2.1025058173,
1.6115668401
... | -27.527059 | [
[
-0.13968396,
1.00725928,
-1.0330727
],
[
0.09368948,
-1.17351717,
1.29467709
],
[
0.04660856,
0.15241068,
-0.24093071
],
[
-0.00061408,
0.01384722,
-0.02067368
]
] | [
44.33801642,
-54.61261028,
-80.68286421,
98.63110696,
12.19647404,
31.87312131
] | matpes-20240214_1093833_7 | 0 | PBE | null | -3.97408 | [
1.4495937601,
1.749888292,
0.2888753715,
0.0248902318
] | [
9.828719,
9.752244,
13.445434,
11.973602
] | [
0.232549,
0.360419,
0.101996,
-0.010707
] | {
"original_mp_id": "mp-1093833",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 138,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.016186,
-0.013931,
-0.008125,
0.038242
] | {
"partial_charges": [
0.085618,
0.107157,
-0.189397,
-0.003379
],
"bond_order_sums": [
4.800284,
4.815603,
5.163371,
3.213551
],
"spin_moments": [
0.225459,
0.349369,
0.111507,
-0.002078
],
"dipoles": [
[
-0.011218,
0.142947,
-0.177277... |
{
"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 14:42:25.903004+00:00",
"license": null
} | 16 | [
"F",
"N",
"Sb"
] | 3 | {
"Sb": 2,
"N": 4,
"F": 10
} | {
"Sb": 1,
"N": 2,
"F": 5
} | SbN2F5 | AB2C5 | F-N-Sb | 331.550942 | 2.451765 | 20.721934 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.549294,
3.2125,
0
],
[
-7.549294,
3.2125,
0
],
[
0,
0.087704,
6.835508
]
],
"pbc": [
... | -64.42702 | [
[
-0.10261848,
0,
0
],
[
0.10261848,
0,
0
],
[
0.0163868,
0,
0
],
[
-0.0163868,
0,
0
],
[
-0.00921127,
0,
0
],
[
0.00921127,
0,
0
],
[
0.2073674,
0,
0
],
[
-0.2073674,
0,
0
],
[
-0.043... | [
-0.48685365,
3.37763734,
1.86826095,
0.00611141,
0,
0
] | mp-721633 | 1.8274 | PBE | -0.280455 | -2.792808 | [
0.10261848,
0.10261848,
0.0163868,
0.0163868,
0.00921127,
0.00921127,
0.2073674,
0.2073674,
0.0453812882,
0.0453812882,
0.0453812882,
0.0453812882,
0.0361193371,
0.0361193371,
0.0361193371,
0.0361193371
] | [
2.107439,
2.107439,
4.966229,
4.966222,
4.990914,
4.990914,
7.582499,
7.582499,
7.584453,
7.584453,
7.584453,
7.584453,
7.592009,
7.592009,
7.592007,
7.592007
] | [
-0.009315,
-0.009315,
-2.896296,
-2.896291,
2.911381,
2.911381,
0.0137,
0.0137,
-0.007105,
-0.007105,
-0.007105,
-0.007105,
-0.002631,
-0.002631,
-0.002631,
-0.002631
] | {
"original_mp_id": "mp-721633",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.026404,
1.026405,
0.021809,
0.021806,
0.032772,
0.032772,
-0.208891,
-0.208891,
-0.21666,
-0.21666,
-0.21666,
-0.21666,
-0.219386,
-0.219386,
-0.219386,
-0.219386
] | {
"partial_charges": [
1.962516,
1.962517,
0.067146,
0.067144,
0.030377,
0.030377,
-0.40633,
-0.40633,
-0.413188,
-0.413188,
-0.413188,
-0.413188,
-0.413666,
-0.413666,
-0.413666,
-0.413666
],
"bond_order_sums": [
4.408929,
4.408929,
0.29... |
{
"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 14:41:03.752180+00:00",
"license": null
} | 2 | [
"O"
] | 1 | {
"O": 2
} | {
"O": 2
} | O2 | A | O | 105.611755 | 0.503119 | 52.805877 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.088193381,
0,
0
],
[
-0.6324335058,
8.1966203091,
0
],
[
-4.1358434447,
1.5000122209,
1.5930371872
... | -9.745663 | [
[
0.07822171,
-2.38217273,
3.195464
],
[
-0.07822171,
2.38217273,
-3.195464
]
] | [
-1.48712331,
-29.68244792,
-52.31080646,
37.79497895,
-1.25735414,
0.91727588
] | matpes-20240214_610917_3 | 2.1828 | PBE | null | -3.325924 | [
3.9864590462,
3.9864590462
] | null | null | {
"original_mp_id": "mp-610917",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 118,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:40:49.854038+00:00",
"license": null
} | 8 | [
"Al",
"Os",
"Ru"
] | 3 | {
"Al": 4,
"Os": 2,
"Ru": 2
} | {
"Al": 2,
"Os": 1,
"Ru": 1
} | Al2OsRu | ABC2 | Al-Os-Ru | 445.279274 | 2.575116 | 55.659909 | {
"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": [
[
8.9853609837,
0,
0
],
[
-2.5926257946,
6.3829187116,
0
],
[
-3.5562607519,
1.7337959866,
7.7638589724
... | -40.027893 | [
[
-0.63149636,
1.90738584,
0.80337942
],
[
0.69097506,
-0.96622729,
0.10973027
],
[
-0.47015047,
-1.68555238,
0.57988521
],
[
0.30522685,
0.18945053,
-0.32758027
],
[
0.49484377,
1.24756159,
-0.85080198
],
[
-0.7974806,
1.022597... | [
-8.05036992,
-8.71695752,
-19.6291534,
-9.8354505,
10.95775658,
1.37649197
] | matpes-20240214_1097560_11 | 0 | PBE | null | -3.75221 | [
2.1638685006,
1.1929301914,
1.8434736632,
0.4861725687,
1.5890702586,
1.300304701,
0.5352074842,
1.7334137582
] | [
1.613885,
1.855736,
1.479091,
1.99899,
14.959894,
15.888935,
14.952668,
15.250801
] | [
-0.025385,
0.005649,
-0.068065,
0.023551,
1.568985,
0.771839,
0.964437,
0.782059
] | {
"original_mp_id": "mp-1097560",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.343112,
-0.104356,
-0.261909,
-0.113219,
0.062594,
0.19922,
0.309887,
0.250896
] | {
"partial_charges": [
0.362018,
0.285052,
0.487252,
0.264685,
-0.279597,
-0.609981,
-0.183094,
-0.326334
],
"bond_order_sums": [
3.513524,
2.931325,
3.22649,
2.577408,
3.71949,
4.338423,
3.874671,
4.797678
],
"spin_moments": [
-0.030299,
... |
{
"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 14:42:08.312574+00:00",
"license": null
} | 8 | [
"Au",
"N"
] | 2 | {
"Au": 6,
"N": 2
} | {
"Au": 3,
"N": 1
} | Au3N | AB3 | Au-N | 142.426982 | 14.105062 | 17.803373 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.745273,
0,
0
],
[
0.636696,
5.524512,
0
],
[
0.789256,
2.234617,
9.391021
]
],
"pbc": [... | -29.711134 | [
[
-0.02271799,
-0.00521925,
0.01736609
],
[
-0.02468376,
-0.01844836,
-0.00257193
],
[
-0.0002275,
0.0088895,
-0.01666453
],
[
0.02468376,
0.01844836,
0.00257193
],
[
0.0002275,
-0.0088895,
0.01666453
],
[
0.02271799,
0.00521925... | [
11.1649089,
-4.26458844,
-8.33232531,
-1.02707801,
0.22243378,
2.0644747
] | mp-971657 | 0 | PBE | 0.779432 | -2.793909 | [
0.0290676577,
0.0309232084,
0.0188886613,
0.0309232084,
0.0188886613,
0.0290676577,
0,
0
] | [
10.978242,
10.965145,
10.987012,
10.965423,
10.986949,
10.978428,
5.08943,
5.049371
] | [
-0.000002,
-0.000034,
0.000001,
-0.000034,
0.000001,
-0.000002,
0.000154,
0.000153
] | {
"original_mp_id": "mp-971657",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.011771,
0.045313,
0.014708,
0.045312,
0.014706,
0.011768,
-0.071733,
-0.071845
] | {
"partial_charges": [
0.007405,
0.013786,
0.000765,
0.013784,
0.000761,
0.007401,
-0.020206,
-0.023696
],
"bond_order_sums": [
3.15272,
3.151836,
3.392815,
3.151837,
3.392817,
3.152722,
3.342546,
3.340344
],
"spin_moments": [
0.000001,
-... |
{
"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 14:41:09.608660+00:00",
"license": null
} | 4 | [
"Tb",
"U"
] | 2 | {
"Tb": 1,
"U": 3
} | {
"Tb": 1,
"U": 3
} | TbU3 | AB3 | Tb-U | 98.707328 | 14.686556 | 24.676832 | {
"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": [
[
3.6041620123,
0,
0
],
[
0.0774885816,
10.2893332455,
0
],
[
0.066924263,
-2.8269713832,
2.6616923635
... | -40.786015 | [
[
0.27892362,
-0.01933019,
-0.46667165
],
[
-1.55422342,
-1.38665639,
0.37895559
],
[
1.40373748,
2.09305106,
0.18139398
],
[
-0.12843769,
-0.68706448,
-0.09367792
]
] | [
36.13539983,
54.82977617,
10.83629401,
-23.15038333,
-22.00467581,
38.9185377
] | matpes-20240214_979282_24 | 0 | PBE | null | -5.099055 | [
0.5440169767,
2.1170814161,
2.5267064389,
0.7052158482
] | [
18.327972,
14.183946,
14.177432,
14.31065
] | [
-6.026927,
-0.059132,
-0.019442,
-0.012315
] | {
"original_mp_id": "mp-979282",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 346,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.149418,
-0.107932,
-0.053696,
0.012211
] | {
"partial_charges": [
0.192259,
-0.055752,
-0.053775,
-0.082732
],
"bond_order_sums": [
3.180847,
7.467357,
7.019023,
6.215011
],
"spin_moments": [
-6.094817,
-0.065401,
0.002179,
0.040223
],
"dipoles": [
[
-0.00196,
-0.003566,
-0.0018... |
{
"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 14:41:24.479503+00:00",
"license": null
} | 7 | [
"Ni",
"Pb",
"S"
] | 3 | {
"Ni": 3,
"Pb": 2,
"S": 2
} | {
"Ni": 3,
"Pb": 2,
"S": 2
} | Ni3(PbS)2 | A2B2C3 | Ni-Pb-S | 148.270113 | 7.331254 | 21.181445 | {
"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": [
[
5.2966904315,
0,
0
],
[
0.586985034,
4.9063882004,
0
],
[
-1.0317460601,
0.3479886247,
5.7054134505
... | -29.462093 | [
[
0.24286082,
0.37253319,
-0.1615879
],
[
-0.46457294,
0.09787918,
0.67419596
],
[
0.78795545,
0.06939736,
-0.48030643
],
[
0.08958082,
0.58161025,
-0.83618032
],
[
0.04312137,
-0.41827058,
0.24900784
],
[
-0.62693596,
-0.566870... | [
1.96435706,
65.00759186,
26.86592396,
-55.27844594,
2.82745338,
32.3084294
] | matpes-20240214_22596_17 | 0 | PBE | null | -3.652356 | [
0.4731522006,
0.8245899241,
0.9254102071,
1.0224933906,
0.488686643,
1.016791487,
0.1544812418
] | [
15.913797,
15.87411,
15.913578,
13.453427,
13.427209,
6.715654,
6.702227
] | [
-0.000502,
0.000126,
0.000064,
0.000052,
0.000026,
0.000045,
0.0001
] | {
"original_mp_id": "mp-22596",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.158581,
0.158133,
0.139844,
0.08119,
0.104125,
-0.326765,
-0.315109
] | {
"partial_charges": [
0.00922,
-0.003148,
-0.016528,
0.389159,
0.428828,
-0.366105,
-0.441427
],
"bond_order_sums": [
2.662775,
3.472679,
2.995198,
3.303817,
3.069111,
3.704099,
2.925024
],
"spin_moments": [
-0.000493,
0.000126,
0.000074,
... |
{
"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 14:41:26.729015+00:00",
"license": null
} | 4 | [
"Mg",
"Th"
] | 2 | {
"Th": 3,
"Mg": 1
} | {
"Th": 3,
"Mg": 1
} | Th3Mg | AB3 | Mg-Th | 156.791803 | 7.629762 | 39.197951 | {
"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": [
[
17.1112274894,
0,
0
],
[
4.0933632973,
8.0269072307,
0
],
[
2.2481372479,
1.9041623403,
1.1415473925
... | -20.708483 | [
[
0.16517259,
0.07680239,
-0.66740352
],
[
-0.23534158,
-0.19863126,
0.32149493
],
[
0.1918352,
0.06573143,
0.11109803
],
[
-0.12166621,
0.05609744,
0.23481056
]
] | [
-29.62665918,
-34.29664656,
-38.86689588,
35.33025426,
8.34070149,
50.15000828
] | matpes-20240214_1187054_21 | 0 | PBE | null | -4.391491 | [
0.6918150404,
0.4451954927,
0.2312231328,
0.270343464
] | [
11.941328,
12.107876,
11.983374,
7.967422
] | [
0.000435,
0.000512,
-0.000237,
-0.000201
] | {
"original_mp_id": "mp-1187054",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 899,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.011858,
-0.047435,
-0.022857,
0.08215
] | {
"partial_charges": [
-0.012698,
0.018806,
-0.021929,
0.015822
],
"bond_order_sums": [
4.771229,
5.019727,
4.725117,
1.989608
],
"spin_moments": [
0.000366,
0.000282,
-0.000019,
-0.00012
],
"dipoles": [
[
0.064306,
-0.003776,
-0.066359... |
{
"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 14:41:21.839293+00:00",
"license": null
} | 4 | [
"Cu",
"Ge"
] | 2 | {
"Cu": 3,
"Ge": 1
} | {
"Cu": 3,
"Ge": 1
} | Cu3Ge | AB3 | Cu-Ge | 55.395786 | 7.891997 | 13.848947 | {
"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": [
[
2.6173282348,
0,
0
],
[
-0.3689839394,
2.5549125614,
0
],
[
-0.5190383872,
-0.9202012249,
8.2840459536
... | -14.669078 | [
[
-0.48015593,
0.08616517,
-0.02198437
],
[
0.07799215,
-0.47918278,
0.46990626
],
[
0.30022374,
0.30096653,
-0.43798661
],
[
0.10194004,
0.09205107,
-0.00993528
]
] | [
22.54618445,
19.28625967,
99.40206035,
-7.21325562,
-53.09295538,
7.78077014
] | matpes-20240214_1225745_3 | 0 | PBE | null | -3.294366 | [
0.4883210687,
0.6756558335,
0.6103666249,
0.1377094079
] | [
17.001698,
17.013548,
17.005193,
13.979559
] | [
-0.000281,
-0.000369,
-0.000399,
-0.000493
] | {
"original_mp_id": "mp-1225745",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.003864,
0.116395,
0.115155,
-0.227686
] | {
"partial_charges": [
-0.045348,
0.011652,
0.015207,
0.018489
],
"bond_order_sums": [
3.295777,
3.032591,
3.108842,
3.791267
],
"spin_moments": [
-0.000263,
-0.000368,
-0.000413,
-0.000499
],
"dipoles": [
[
-0.015473,
0.009568,
0.01389... |
{
"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 14:40:51.623725+00:00",
"license": null
} | 2 | [
"Eu",
"Tl"
] | 2 | {
"Eu": 1,
"Tl": 1
} | {
"Eu": 1,
"Tl": 1
} | EuTl | AB | Eu-Tl | 83.218299 | 7.110559 | 41.609149 | {
"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": [
[
3.5192064197,
0,
0
],
[
-0.8924677534,
3.9073403551,
0
],
[
0.7934259264,
-0.9102296344,
6.0519154225
... | -13.50568 | [
[
0.27767948,
-0.02725019,
-0.05458162
],
[
-0.27767948,
0.02725019,
0.05458162
]
] | [
4.617824,
-29.23436311,
-13.21401572,
-9.1041657,
-6.42025519,
-5.33534333
] | matpes-20240214_542584_34 | 0 | PBE | null | -1.920108 | [
0.2843019868,
0.2843019868
] | [
16.392108,
13.607892
] | [
7.372995,
0.193005
] | {
"original_mp_id": "mp-542584",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 394,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.098236,
-0.098236
] | {
"partial_charges": [
0.379728,
-0.379728
],
"bond_order_sums": [
2.42366,
2.338819
],
"spin_moments": [
7.52511,
0.04089
],
"dipoles": [
[
0.009003,
-0.003091,
-0.040156
],
[
0.032851,
0.005741,
-0.025547
]
],
"rsquared_mome... |
{
"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 14:42:28.028272+00:00",
"license": null
} | 19 | [
"Ba",
"Co",
"O",
"Tl",
"Zn"
] | 5 | {
"Ba": 2,
"Tl": 2,
"Zn": 2,
"Co": 3,
"O": 10
} | {
"Ba": 2,
"Tl": 2,
"Zn": 2,
"Co": 3,
"O": 10
} | Ba2Tl2Zn2Co3O10 | A2B2C2D3E10 | Ba-Co-O-Tl-Zn | 274.887234 | 6.953156 | 14.467749 | {
"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": [
[
3.873692,
0,
0
],
[
-0.031395,
3.954014,
0
],
[
-1.873281,
-1.498215,
17.946976
]
],
"pbc... | -106.018909 | [
[
0.00869551,
0.0163968,
0.18385131
],
[
0.01517272,
0.00161525,
-0.0867363
],
[
0.02143295,
0.00955517,
0.14835401
],
[
0.0236874,
0.00670509,
-0.05999123
],
[
0.01486444,
-0.02387111,
-0.12627473
],
[
0.04215068,
-0.04856717,
... | [
-52.34820417,
-48.50211481,
-18.45542934,
-1.86602828,
-0.40442625,
2.88158969
] | mp-1046507 | 0 | PBE | -1.172042 | -4.339529 | [
0.1847857439,
0.0880681906,
0.150198485,
0.0648459623,
0.1293680366,
0.0855369841,
0.3131815813,
0.3660301417,
0.3231727525,
0.309144646,
0.1914130922,
0.1653504478,
0.0266333182,
0.4885345163,
0.2745842976,
0.2660957194,
0.1245686504,
0.0778169928,
0.1959304392
] | [
8.458612,
8.459996,
11.777492,
11.793329,
10.776197,
10.769735,
7.95296,
7.906304,
7.968535,
7.150204,
7.170892,
7.126155,
7.046497,
7.083277,
7.12793,
7.157749,
7.138955,
7.042117,
7.093065
] | [
-0.001243,
-0.006492,
-0.007449,
-0.012374,
-0.001082,
0.002391,
2.031677,
2.082993,
2.029334,
0.122423,
0.00311,
0.180602,
-0.014791,
0.202139,
0.17382,
0.00287,
0.108412,
-0.012123,
0.091396
] | {
"original_mp_id": "mp-1046507",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.763014,
0.756667,
0.568966,
0.558726,
0.597419,
0.59795,
0.537966,
0.564171,
0.479772,
-0.586368,
-0.620832,
-0.543506,
-0.452091,
-0.498501,
-0.60972,
-0.610099,
-0.54584,
-0.446588,
-0.511109
] | {
"partial_charges": [
1.387653,
1.392849,
1.049252,
1.030435,
0.942806,
0.951787,
0.822431,
0.910119,
0.753489,
-0.924122,
-1.041378,
-0.911364,
-0.900393,
-0.839642,
-0.955782,
-1.029982,
-0.926787,
-0.894649,
-0.816721
],
"bond_order_s... |
{
"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 14:41:21.871071+00:00",
"license": null
} | 4 | [
"Pu",
"Sn"
] | 2 | {
"Pu": 3,
"Sn": 1
} | {
"Pu": 3,
"Sn": 1
} | Pu3Sn | AB3 | Pu-Sn | 101.171184 | 13.962841 | 25.292796 | {
"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": [
[
3.1267112237,
0,
0
],
[
1.0064768159,
6.1676831081,
0
],
[
-0.0084761864,
0.270351062,
5.2462261527
... | -45.871471 | [
[
-0.00904995,
-0.05221702,
0.03850413
],
[
-0.05309815,
0.22310954,
0.74632011
],
[
-0.0408355,
-0.15160903,
-0.2377844
],
[
0.1029836,
-0.01928349,
-0.54703984
]
] | [
25.77588926,
10.96397947,
27.23335332,
-16.2525205,
-11.97140768,
3.0280667
] | matpes-20240214_580329_10 | 0 | PBE | null | -3.503625 | [
0.0655063875,
0.7807630799,
0.2849460597,
0.5569829992
] | [
15.65547,
15.8038,
15.79889,
14.74184
] | [
5.751262,
5.709308,
5.787994,
0.041358
] | {
"original_mp_id": "mp-580329",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 162,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.142989,
0.077343,
0.087608,
-0.30794
] | {
"partial_charges": [
0.182598,
0.09381,
0.127609,
-0.404017
],
"bond_order_sums": [
4.070563,
4.479137,
4.331455,
3.641797
],
"spin_moments": [
5.782208,
5.739154,
5.800553,
-0.031993
],
"dipoles": [
[
0.001233,
-0.180284,
0.017239
... |
{
"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 14:40:43.950636+00:00",
"license": null
} | 3 | [
"Cr",
"Fe",
"Zr"
] | 3 | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | ZrCrFe | ABC | Cr-Fe-Zr | 51.00964 | 6.480253 | 17.003213 | {
"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": [
[
3.1893790014,
0,
0
],
[
-0.8546991018,
5.0442677016,
0
],
[
-0.3072742104,
0.8219729815,
3.1706478199
... | -24.930667 | [
[
0.27889632,
-0.33867265,
-0.38444514
],
[
-0.08412362,
0.19031702,
0.03831378
],
[
-0.1947727,
0.14835564,
0.34613137
]
] | [
-106.63979286,
-46.95687788,
-109.4710933,
-12.71747897,
11.36888163,
-33.9646993
] | matpes-20240214_631429_112 | 0 | PBE | null | -4.647066 | [
0.5833355697,
0.2115781115,
0.4239725532
] | [
11.038628,
12.07333,
14.888041
] | [
0.00351,
0.037626,
1.113338
] | {
"original_mp_id": "mp-631429",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 707,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.170521,
0.089311,
-0.259833
] | {
"partial_charges": [
0.464447,
0.146099,
-0.610546
],
"bond_order_sums": [
3.771932,
4.176714,
4.625105
],
"spin_moments": [
-0.007157,
0.049175,
1.112456
],
"dipoles": [
[
-0.018729,
0.08512,
-0.071399
],
[
0.010012,
-0.15795... |
{
"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 14:41:15.714098+00:00",
"license": null
} | 4 | [
"Al",
"Ce",
"Mg"
] | 3 | {
"Ce": 2,
"Mg": 1,
"Al": 1
} | {
"Ce": 2,
"Mg": 1,
"Al": 1
} | Ce2MgAl | ABC2 | Al-Ce-Mg | 105.735284 | 5.206393 | 26.433821 | {
"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": [
[
2.8916722283,
0,
0
],
[
-0.15600233,
5.6338905919,
0
],
[
-0.794160978,
-2.748976467,
6.4902655088
... | -14.763301 | [
[
0.60273618,
-0.58894044,
0.54910161
],
[
0.35063774,
-0.64393305,
-0.94212394
],
[
0.36983367,
0.70149675,
-0.14254761
],
[
-1.3232076,
0.53137673,
0.53556995
]
] | [
0.54341739,
52.28492218,
22.11213539,
130.39417682,
-18.25851789,
-10.12242692
] | matpes-20240214_984682_5 | 0 | PBE | null | -2.915942 | [
1.0058102816,
1.1938149421,
0.8057260421,
1.5231791599
] | [
12.196718,
12.034578,
7.485366,
3.283338
] | [
0.003727,
-0.000695,
0.000032,
0.000043
] | {
"original_mp_id": "mp-984682",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 260,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.15868,
0.107119,
0.137518,
-0.403317
] | {
"partial_charges": [
0.031516,
0.050651,
0.1941,
-0.276268
],
"bond_order_sums": [
4.708436,
4.674983,
2.355224,
3.257801
],
"spin_moments": [
0.003869,
-0.000795,
0.000017,
0.000016
],
"dipoles": [
[
0.025706,
0.065396,
0.1223
],... |
{
"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 14:42:03.933258+00:00",
"license": null
} | 5 | [
"As",
"Cd",
"Eu"
] | 3 | {
"Eu": 1,
"Cd": 2,
"As": 2
} | {
"Eu": 1,
"Cd": 2,
"As": 2
} | Eu(CdAs)2 | AB2C2 | As-Cd-Eu | 125.951609 | 6.94305 | 25.190322 | {
"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",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.23518466,
-3.871454,
0
],
[
2.23518466,
3.871454,
0
],
[
0,
0,
7.27756699
]
],
"pbc": [... | -25.436594 | [
[
0,
0,
0
],
[
0,
0,
-0.04192756
],
[
0,
0,
0.04192756
],
[
0,
0,
0.20722317
],
[
0,
0,
-0.20722317
]
] | [
11.55116148,
11.55116509,
7.0427339,
0,
0,
0
] | mp-1070314 | 0 | PBE | -0.631416 | -2.504061 | [
0,
0.04192756,
0.04192756,
0.20722317,
0.20722317
] | [
15.670153,
11.613248,
11.613938,
6.051327,
6.051335
] | [
6.888221,
0.014414,
0.014417,
0.022894,
0.022895
] | {
"original_mp_id": "mp-1070314",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.341954,
0.343902,
0.343915,
-0.514886,
-0.514886
] | {
"partial_charges": [
1.155841,
0.411616,
0.411635,
-0.989548,
-0.989544
],
"bond_order_sums": [
2.234341,
2.913019,
2.913012,
3.471966,
3.471965
],
"spin_moments": [
6.986921,
-0.000967,
-0.000967,
-0.011073,
-0.011073
],
"dipoles": [
[
... |
{
"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 14:41:42.428303+00:00",
"license": null
} | 13 | [
"Mg",
"Ni",
"O"
] | 3 | {
"Mg": 1,
"Ni": 4,
"O": 8
} | {
"Mg": 1,
"Ni": 4,
"O": 8
} | Mg(NiO2)4 | AB4C8 | Mg-Ni-O | 146.024252 | 4.401674 | 11.232635 | {
"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": [
[
5.3601255581,
0,
0
],
[
-1.7850356804,
5.3706664082,
0
],
[
2.6817136603,
1.5414160616,
5.0724975856
... | -70.070558 | [
[
-0.25402835,
1.54504754,
0.13322869
],
[
-0.3819226,
-0.0775126,
-0.28601752
],
[
0.70867765,
-0.06831029,
1.0619848
],
[
0.15813828,
-0.82064233,
-1.06279368
],
[
-0.69936287,
-0.45237692,
-1.45897952
],
[
0.80149312,
0.35690... | [
-48.6941631,
-1.73605089,
-32.13586386,
-14.38811825,
-19.56099202,
28.11138469
] | matpes-20240214_2218895_61 | 0 | PBE | null | -4.349912 | [
1.5714490724,
0.4834036588,
1.2785546616,
1.3520325276,
1.679992423,
1.2137616999,
0.6958711243,
1.3438884272,
1.4322373677,
1.6383935837,
1.0310054234,
1.1277983399,
1.0975029059
] | [
6.273327,
14.717489,
14.795239,
14.872437,
14.889667,
6.834148,
6.910458,
6.216735,
6.369172,
6.957225,
7.075476,
7.025158,
7.063469
] | [
0.010272,
1.571583,
0.852234,
1.397574,
0.765788,
0.432271,
0.255979,
0.436843,
0.306001,
0.50846,
0.428263,
0.321391,
0.19371
] | {
"original_mp_id": "mp-2218895",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 71,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.728839,
0.667152,
0.628598,
0.598358,
0.578663,
-0.41835,
-0.447222,
-0.091068,
-0.159609,
-0.480893,
-0.536645,
-0.537172,
-0.530651
] | {
"partial_charges": [
1.459246,
1.135984,
0.933107,
0.922496,
0.920756,
-0.707921,
-0.753309,
-0.085932,
-0.211673,
-0.863945,
-0.937741,
-0.873799,
-0.937269
],
"bond_order_sums": [
1.315893,
2.728117,
2.762167,
2.406516,
2.471583,
2.01... |
{
"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 14:40:38.956483+00:00",
"license": null
} | 10 | [
"O",
"Tl"
] | 2 | {
"Tl": 4,
"O": 6
} | {
"Tl": 2,
"O": 3
} | Tl2O3 | A2B3 | O-Tl | 243.863987 | 6.220482 | 24.386399 | {
"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": [
[
35.0375084485,
0,
0
],
[
6.9036193854,
2.7710733311,
0
],
[
-10.4602116695,
0.4137727276,
2.5116923126
... | -40.483595 | [
[
0.03950396,
-1.30376644,
0.55872526
],
[
1.41470817,
0.5267944,
-0.31365469
],
[
0.66222071,
0.79048741,
-0.3999455
],
[
-0.8692446,
0.48770344,
-1.37557476
],
[
-0.40794941,
2.32934524,
-1.26115652
],
[
1.08691149,
0.23027029... | [
2.17340277,
12.50795734,
-2.08098069,
5.03429022,
14.04739988,
-25.27831952
] | matpes-20240214_684956_0 | 0 | PBE | null | -3.048455 | [
1.4189930969,
1.5418465587,
1.1060574203,
1.698719147,
2.6800723379,
1.3654461307,
1.7521786981,
0.9164407278,
1.0849779729,
1.426727123
] | [
11.643577,
11.566895,
11.723594,
11.578598,
6.900872,
6.950857,
6.867901,
6.929092,
6.920637,
6.917977
] | [
0.000049,
0.000059,
0.000028,
0.000037,
0.000026,
-0.000008,
0.000006,
0.000021,
0.000027,
0.00002
] | {
"original_mp_id": "mp-684956",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 149,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.64712,
0.644372,
0.655805,
0.68222,
-0.456682,
-0.444198,
-0.438179,
-0.436945,
-0.429463,
-0.424051
] | {
"partial_charges": [
1.181614,
1.257096,
1.114487,
1.299639,
-0.795604,
-0.872453,
-0.740268,
-0.827937,
-0.811441,
-0.805133
],
"bond_order_sums": [
2.847384,
2.9159,
2.410147,
2.704635,
1.749668,
1.806348,
1.910371,
1.793507,
2.005452... |
{
"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 14:42:38.793669+00:00",
"license": null
} | 26 | [
"C",
"Li",
"Mn",
"O",
"P"
] | 5 | {
"Li": 6,
"Mn": 2,
"P": 2,
"C": 2,
"O": 14
} | {
"Li": 3,
"Mn": 1,
"P": 1,
"C": 1,
"O": 7
} | Li3MnPCO7 | ABCD3E7 | C-Li-Mn-O-P | 300.659552 | 2.548763 | 11.563829 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.076806,
0,
0
],
[
-0.627512,
6.772613,
0
],
[
-0.366588,
-0.847161,
8.744363
]
],
"pbc"... | -178.85472 | [
[
-0.17458643,
-0.00461635,
-0.09317379
],
[
-0.14090746,
-0.06150252,
0.12733927
],
[
0.08024842,
-0.01256046,
0.00551748
],
[
-0.08024842,
0.01256046,
-0.00551748
],
[
0.14090746,
0.06150252,
-0.12733927
],
[
0.17458643,
0.004... | [
-11.23932898,
-9.36489431,
-8.84938971,
-0.00034077,
1.5032359,
-0.0477556
] | mp-755068 | 2.4351 | PBE | -1.958801 | -5.339309 | [
0.1979471833,
0.1996315655,
0.081412632,
0.081412632,
0.1996315655,
0.1979471833,
0.0977998153,
0.0977998153,
0.0878670643,
0.0878670643,
0.0948113631,
0.0948113631,
0.1759200287,
0.1323523294,
0.1200851534,
0.0583379661,
0.0988847165,
0.1442295551,
0.1011921818,
0.1011921818,
... | [
2.091617,
2.09391,
2.106169,
2.106169,
2.09391,
2.091617,
11.522405,
11.522405,
1.35034,
1.35034,
1.829544,
1.829544,
7.289453,
7.292093,
7.297679,
7.551749,
7.516535,
7.51875,
7.539756,
7.539756,
7.518746,
7.551747,
7.51654,
7.297675,
7.292096,
7.289453
] | [
0.000188,
-0.000079,
0.000638,
0.000638,
-0.000079,
0.000188,
4.598396,
4.598396,
0.011776,
0.011776,
0.002432,
0.002432,
0.007932,
0.049983,
0.053182,
0.058371,
0.070008,
0.068543,
0.078656,
0.078656,
0.068543,
0.058371,
0.070008,
0.053182,
0.049983,
0.007932
] | {
"original_mp_id": "mp-755068",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.515594,
0.506094,
0.572504,
0.572506,
0.506093,
0.515595,
0.668659,
0.668658,
0.369841,
0.369839,
0.332781,
0.332781,
-0.459822,
-0.39564,
-0.451114,
-0.444368,
-0.389756,
-0.400567,
-0.424205,
-0.424205,
-0.400567,
-0.444368,
-0.389756,
-0.451114,
-0.39564,
-0.45... | {
"partial_charges": [
0.855618,
0.8487,
0.822774,
0.822777,
0.848698,
0.855619,
1.116131,
1.11613,
1.550897,
1.550895,
0.970025,
0.970025,
-0.820854,
-0.817531,
-0.826411,
-0.960565,
-0.884687,
-0.905171,
-0.948926,
-0.948927,
-0.905... |
{
"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 14:42:03.041175+00:00",
"license": null
} | 12 | [
"As",
"Co"
] | 2 | {
"Co": 4,
"As": 8
} | {
"Co": 1,
"As": 2
} | CoAs2 | AB2 | As-Co | 183.76839 | 7.54605 | 15.314032 | {
"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": [
[
5.84491764,
0,
0
],
[
0,
5.28268049,
-2.5902024
],
[
0,
0.03398218,
5.93499727
]
],
"pbc"... | -69.352869 | [
[
0.06290528,
-0.02824154,
-0.02129829
],
[
0.06290528,
0.02824154,
0.02129829
],
[
-0.06290528,
0.02824154,
0.02129829
],
[
-0.06290528,
-0.02824154,
-0.02129829
],
[
0.18431507,
0.0355686,
-0.02604314
],
[
0.18431507,
-0.03556... | [
34.32338814,
30.5941297,
40.41572952,
-7.17041066,
0,
0
] | mp-2715 | 0.1523 | PBE | -0.324222 | -4.089781 | [
0.0721683864,
0.0721683864,
0.0721683864,
0.0721683864,
0.1895136287,
0.1895136287,
0.1895136287,
0.1895136287,
0.176454056,
0.176454056,
0.176454056,
0.176454056
] | [
8.9973,
8.997345,
8.997345,
8.9973,
4.997103,
4.997103,
4.99713,
4.99713,
5.005578,
5.005578,
5.005544,
5.005544
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-2715",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.298218,
0.298218,
0.298218,
0.298218,
-0.166023,
-0.166023,
-0.166023,
-0.166023,
-0.132195,
-0.132195,
-0.132195,
-0.132194
] | {
"partial_charges": [
-0.08739,
-0.08739,
-0.08739,
-0.08739,
0.051895,
0.051895,
0.051896,
0.051896,
0.035494,
0.035494,
0.035494,
0.035495
],
"bond_order_sums": [
4.108265,
4.108265,
4.108265,
4.108265,
3.899151,
3.899151,
3.899151,
... |
{
"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 14:42:07.623624+00:00",
"license": null
} | 8 | [
"Ce",
"Fe",
"Si"
] | 3 | {
"Ce": 2,
"Fe": 2,
"Si": 4
} | {
"Ce": 1,
"Fe": 1,
"Si": 2
} | CeFeSi2 | ABC2 | Ce-Fe-Si | 134.820259 | 6.210862 | 16.852532 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
0,
4.01279211
],
[
4.07340212,
0,
0
],
[
-2.03670055,
8.24804861,
0
]
],
"pbc": [
... | -55.582955 | [
[
1e-8,
0.10379483,
0
],
[
-1e-8,
-0.10379483,
0
],
[
-1e-8,
-0.10387763,
0
],
[
1e-8,
0.10387763,
0
],
[
1e-8,
0.14429542,
0
],
[
-1e-8,
-0.14429542,
0
],
[
-2e-8,
-0.38565938,
0
],
[
2e-8,
0.385... | [
1.85776384,
7.52575468,
9.56480416,
0,
0,
4.7e-7
] | mp-1025450 | 0 | PBE | -0.68796 | -5.349388 | [
0.10379483,
0.10379483,
0.10387763,
0.10387763,
0.14429542,
0.14429542,
0.38565938,
0.38565938
] | [
10.655867,
10.655867,
14.479253,
14.479251,
4.705538,
4.705539,
4.159343,
4.159343
] | [
0.003524,
0.003524,
-0.000584,
-0.000584,
0.000389,
0.000389,
0.000228,
0.000228
] | {
"original_mp_id": "mp-1025450",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.806388,
0.806388,
0.362954,
0.362957,
-0.398701,
-0.398701,
-0.770643,
-0.770643
] | {
"partial_charges": [
1.163263,
1.163263,
-0.227845,
-0.227839,
-0.561844,
-0.561844,
-0.373577,
-0.373577
],
"bond_order_sums": [
3.26124,
3.261239,
4.629359,
4.629352,
4.594227,
4.594225,
5.088964,
5.088967
],
"spin_moments": [
0.004075,
... |
{
"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 14:40:08.465840+00:00",
"license": null
} | 3 | [
"Fe",
"Ga"
] | 2 | {
"Ga": 1,
"Fe": 2
} | {
"Ga": 1,
"Fe": 2
} | GaFe2 | AB2 | Fe-Ga | 40.394012 | 7.457625 | 13.464671 | {
"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": [
[
2.6191346023,
0,
0
],
[
-0.2284967524,
2.6166424195,
0
],
[
1.5398413504,
-0.0854728745,
5.8940632746
... | -19.01292 | [
[
0.33866658,
0.10199789,
0.38493041
],
[
-0.26158399,
0.07456244,
-0.10575923
],
[
-0.07708259,
-0.17656033,
-0.27917118
]
] | [
-6.91724948,
-52.13926746,
-1.44194633,
102.7096845,
24.08476835,
-2.44324164
] | matpes-20240214_1224826_1 | 0 | PBE | null | -4.06757 | [
0.5227523721,
0.291840292,
0.3391929002
] | [
13.05542,
13.985105,
13.959475
] | [
-0.12594,
2.368168,
2.493718
] | {
"original_mp_id": "mp-1224826",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 128,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.227521,
0.123026,
0.104495
] | {
"partial_charges": [
0.074349,
-0.04335,
-0.030999
],
"bond_order_sums": [
3.59411,
3.715058,
3.607328
],
"spin_moments": [
-0.072198,
2.343395,
2.464749
],
"dipoles": [
[
0.017679,
-0.001473,
0.004597
],
[
-0.033227,
0.002302... |
{
"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 14:40:20.674202+00:00",
"license": null
} | 4 | [
"Ce",
"Tl"
] | 2 | {
"Ce": 3,
"Tl": 1
} | {
"Ce": 3,
"Tl": 1
} | Ce3Tl | AB3 | Ce-Tl | 141.203903 | 7.346757 | 35.300976 | {
"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": [
[
6.1289452029,
0,
0
],
[
-1.9061477499,
3.2399820135,
0
],
[
-1.1431668359,
0.8844976389,
7.1107983582
... | -18.887274 | [
[
0.18208962,
0.05867086,
0.3786161
],
[
0.84113745,
-0.04962485,
0.34059243
],
[
0.13508337,
0.26912775,
-0.39712232
],
[
-1.15831044,
-0.27817376,
-0.32208622
]
] | [
-19.52313827,
-40.66106823,
-38.08087862,
-1.80755288,
12.70408278,
-7.80902138
] | matpes-20240214_21412_12 | 0 | PBE | null | -3.599647 | [
0.4242040201,
0.9088333395,
0.4983807778,
1.2340191446
] | [
11.7548,
11.39147,
11.937552,
13.916177
] | [
0.601486,
0.03136,
0.512768,
0.005037
] | {
"original_mp_id": "mp-21412",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 65,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.002432,
0.168019,
-0.054658,
-0.110929
] | {
"partial_charges": [
0.151168,
0.38377,
0.055023,
-0.589961
],
"bond_order_sums": [
4.051951,
3.453943,
4.331117,
2.828177
],
"spin_moments": [
0.656148,
-0.025226,
0.519581,
0.000147
],
"dipoles": [
[
0.100967,
0.01187,
0.43489
]... |
{
"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 14:41:36.726503+00:00",
"license": null
} | 6 | [
"Bi",
"Pr"
] | 2 | {
"Pr": 4,
"Bi": 2
} | {
"Pr": 2,
"Bi": 1
} | Pr2Bi | AB2 | Bi-Pr | 214.725887 | 7.590938 | 35.787648 | {
"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": [
[
9.5669561416,
0,
0
],
[
-0.7303609337,
6.6527074105,
0
],
[
-0.5004101937,
1.354523679,
3.3737445732
... | -31.570931 | [
[
1.01254183,
0.13172256,
0.36380255
],
[
-0.04541693,
0.1609375,
-0.23307006
],
[
0.18126976,
-0.45770183,
0.06227414
],
[
-0.03843979,
0.15474662,
0.00063752
],
[
-0.71616171,
-0.97895844,
0.08088442
],
[
-0.39379316,
0.989253... | [
-7.51428854,
-7.89022878,
-8.45118094,
27.29599849,
-6.59471444,
-5.83792923
] | matpes-20240214_1077777_5 | 0 | PBE | null | -3.402235 | [
1.0839483778,
0.2868540209,
0.4962134214,
0.1594507457,
1.2156436614,
1.0995733963
] | [
12.363118,
12.841478,
12.30545,
12.293904,
6.100407,
6.095643
] | [
2.963745,
3.207803,
3.01731,
2.90087,
0.108724,
0.06545
] | {
"original_mp_id": "mp-1077777",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.133445,
-0.006215,
0.145546,
0.146444,
-0.226569,
-0.192651
] | {
"partial_charges": [
0.504439,
-0.036204,
0.462167,
0.493653,
-0.7115,
-0.712555
],
"bond_order_sums": [
3.157476,
2.980641,
2.697318,
2.615625,
3.107344,
2.987295
],
"spin_moments": [
3.008047,
3.128357,
3.101982,
3.076753,
-0.012178,
... |
{
"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 14:41:38.645303+00:00",
"license": null
} | 8 | [
"Al",
"Cr",
"Si"
] | 3 | {
"Al": 1,
"Cr": 6,
"Si": 1
} | {
"Al": 1,
"Cr": 6,
"Si": 1
} | AlCr6Si | ABC6 | Al-Cr-Si | 99.638423 | 6.117021 | 12.454803 | {
"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": [
[
4.6304456564,
0,
0
],
[
0.0098348793,
4.6366173174,
0
],
[
0.0081327588,
-0.000041593,
4.6409063041
... | -67.624844 | [
[
0.5549407,
0.41432216,
-0.39206462
],
[
-0.50784338,
-0.34847839,
-0.06795273
],
[
0.88490123,
0.48415661,
0.43371181
],
[
-0.13407146,
0.20453054,
-0.34605894
],
[
-0.1892741,
-0.60524516,
0.13358297
],
[
0.26341658,
-0.55538... | [
-89.57280238,
-96.84995746,
-106.39894203,
-2.04494584,
-3.76614019,
3.11733418
] | matpes-20240214_1228922_0 | 0 | PBE | null | -4.238131 | [
0.7958245404,
0.6196447857,
1.0979816683,
0.4237507382,
0.6480669707,
0.6223446409,
0.7043687125,
1.5279922531
] | [
2.335968,
12.025905,
11.960582,
11.981321,
11.992192,
11.956451,
11.993595,
4.753984
] | [
-0.000012,
-0.005911,
0.010393,
0.028793,
0.004257,
-0.011252,
-0.026608,
-0.000082
] | {
"original_mp_id": "mp-1228922",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.99526,
0.336067,
0.324856,
0.314395,
0.322872,
0.33265,
0.338414,
-0.973994
] | {
"partial_charges": [
0.234756,
0.025109,
0.01682,
0.013823,
0.016287,
0.041813,
0.032728,
-0.381335
],
"bond_order_sums": [
3.573227,
4.174821,
4.160535,
4.113805,
4.117164,
4.18404,
4.20655,
4.774656
],
"spin_moments": [
-0.000011,
-0.... |
{
"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 14:41:52.177811+00:00",
"license": null
} | 32 | [
"Na",
"O",
"P",
"Ti"
] | 4 | {
"Na": 8,
"Ti": 2,
"P": 4,
"O": 18
} | {
"Na": 4,
"Ti": 1,
"P": 2,
"O": 9
} | Na4TiP2O9 | AB2C4D9 | Na-O-P-Ti | 426.433167 | 2.692856 | 13.326036 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmme",
"number": 67,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.540973,
-7.907672,
0
],
[
3.540973,
7.907672,
0
],
[
0,
0,
7.614646
]
],
"pbc": [
... | -213.863551 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00316896,
-0.06600244
],
[
0,
-0.00316896,
0.06600244
],
[
0,
0.00316896,
0.06600244
],
[
0,
-0.00316896,
-0.06600244
],
[
0,... | [
0.0507119,
-1.06907408,
3.30906105,
0,
0,
0
] | mp-1221152 | 2.7555 | PBE | -2.404606 | -5.369722 | [
0,
0,
0,
0,
0.0660784715,
0.0660784715,
0.0660784715,
0.0660784715,
0,
0,
0.0397342121,
0.0397342121,
0.0397342121,
0.0397342121,
0.0339558109,
0.0339558109,
0.0339558109,
0.0339558109,
0.016411022,
0.016411022,
0.016411022,
0.016411022,
0.016411022,
0.016411022,
0.01... | [
6.113865,
6.113865,
6.121725,
6.121725,
6.122106,
6.122106,
6.122106,
6.122106,
7.772136,
7.772136,
1.321321,
1.321321,
1.321321,
1.321321,
7.530585,
7.533569,
7.530585,
7.533569,
7.458559,
7.458559,
7.458559,
7.458559,
7.458559,
7.458559,
7.458559,
7.458559,
7.53... | [
0,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000005,
-0.000005,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0.000005,
0.... | {
"original_mp_id": "mp-1221152",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.703776,
0.703776,
0.723172,
0.723172,
0.738758,
0.738761,
0.738763,
0.738766,
1.465614,
1.465613,
0.342496,
0.342496,
0.342495,
0.342495,
-0.562186,
-0.562186,
-0.562186,
-0.562186,
-0.504615,
-0.504615,
-0.504615,
-0.504615,
-0.504615,
-0.504615,
-0.504615,
-0.50... | {
"partial_charges": [
0.885665,
0.885665,
0.877758,
0.877759,
0.905751,
0.905755,
0.905757,
0.905761,
2.249776,
2.249775,
1.639799,
1.639799,
1.639797,
1.639797,
-0.973589,
-0.97359,
-0.973589,
-0.973589,
-0.998374,
-0.998373,
-0.998... |
{
"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 14:41:47.650369+00:00",
"license": null
} | 38 | [
"C",
"Cr",
"La",
"N",
"O"
] | 5 | {
"La": 2,
"Cr": 2,
"C": 12,
"N": 12,
"O": 10
} | {
"La": 1,
"Cr": 1,
"C": 6,
"N": 6,
"O": 5
} | LaCrC6N6O5 | ABC5D6E6 | C-Cr-La-N-O | 1,217.205284 | 1.165054 | 32.031718 | {
"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": [
[
19.8988830806,
0,
0
],
[
3.762302033,
9.4138373007,
0
],
[
-0.7109719439,
-1.0450973019,
6.4978314321
... | -277.801757 | [
[
-0.34991104,
-1.21314935,
1.23605477
],
[
-0.25800846,
0.12536332,
-1.02300831
],
[
0.86381292,
-0.286737,
0.85192679
],
[
-1.83020249,
-0.69293756,
-1.27724268
],
[
0.55053339,
0.75909963,
-0.18419262
],
[
0.11328661,
-0.0871... | [
-13.06388274,
-3.62865732,
7.64945075,
-2.4419969,
-7.9500268,
2.19467114
] | matpes-20240214_818429_8 | 0.0126 | PBE | null | -5.197997 | [
1.7669183557,
1.0624642722,
1.2466635967,
2.3369108841,
0.955639149,
0.7850594904,
0.5148649625,
1.9766860275,
2.3240186921,
1.9020521942,
1.4940557007,
1.6517043579,
1.3657117187,
1.7693664685,
1.1103376842,
0.7205516384,
1.2866907424,
0.760418664,
0.2186434493,
1.3567647267,
... | [
8.765198,
8.814378,
10.399528,
10.350279,
3.360393,
3.221247,
3.240112,
3.320222,
3.304355,
3.295984,
3.309081,
3.204137,
3.168193,
3.28798,
3.207943,
3.215645,
6.358642,
6.343864,
6.208961,
6.089198,
6.092665,
6.098641,
6.402957,
6.412564,
6.148128,
6.348615,
6.3... | [
0.040242,
0.011998,
2.151181,
1.617564,
-0.032717,
-0.02169,
-0.007332,
-0.065605,
-0.044626,
-0.053241,
-0.055812,
-0.005088,
-0.026035,
-0.057186,
-0.028852,
-0.00376,
0.090589,
0.060372,
0.027792,
-0.061958,
0.00304,
-0.010977,
0.056818,
0.029069,
0.021616,
0.085... | {
"original_mp_id": "mp-818429",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.612014,
1.715208,
0.79486,
0.850663,
-0.024711,
0.019905,
0.045404,
0.006937,
0.004214,
0.004633,
-0.016778,
0.052046,
0.085761,
0.018244,
0.036476,
0.060929,
-0.349412,
-0.403264,
-0.302235,
-0.237757,
-0.26607,
-0.279892,
-0.465271,
-0.49563,
-0.294537,
-0.37389... | {
"partial_charges": [
1.738376,
1.749032,
0.834306,
0.911332,
-0.212211,
-0.059205,
-0.01888,
-0.137202,
-0.150705,
-0.126208,
-0.150261,
-0.034935,
0.042163,
-0.096892,
-0.009981,
-0.014457,
-0.348427,
-0.337019,
-0.224757,
-0.100973,
... |
{
"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 14:40:44.671251+00:00",
"license": null
} | 4 | [
"Ba",
"Sn"
] | 2 | {
"Ba": 2,
"Sn": 2
} | {
"Ba": 1,
"Sn": 1
} | BaSn | AB | Ba-Sn | 331.465759 | 2.565329 | 82.86644 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3988960644,
0,
0
],
[
1.3811601053,
5.7977928333,
0
],
[
1.8076198009,
1.3801503381,
12.9966755831
... | -14.982329 | [
[
-0.06403091,
-0.11735165,
0.05778523
],
[
0.06403091,
0.11735165,
-0.05778523
],
[
0.14142745,
-0.08028246,
-0.16476612
],
[
-0.14142745,
0.08028246,
0.16476612
]
] | [
0.77007217,
-2.72824136,
0.12604343,
2.72625346,
0.02836179,
-15.81371706
] | matpes-20240214_872_0 | 0 | PBE | null | -2.725873 | [
0.1456382505,
0.1456382505,
0.2315056615,
0.2315056615
] | [
8.940382,
8.940693,
15.06021,
15.058716
] | [
0.000588,
0.000588,
0.001654,
0.001653
] | {
"original_mp_id": "mp-872",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 344,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.339677,
0.339729,
-0.339772,
-0.339633
] | {
"partial_charges": [
0.904756,
0.904952,
-0.904762,
-0.904946
],
"bond_order_sums": [
1.860305,
1.860082,
3.183579,
3.183396
],
"spin_moments": [
0.000712,
0.000712,
0.00153,
0.00153
],
"dipoles": [
[
-0.016771,
-0.032803,
0.244382
... |
{
"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 14:41:41.116894+00:00",
"license": null
} | 11 | [
"Cs",
"La",
"Nb",
"O"
] | 4 | {
"Cs": 1,
"La": 1,
"Nb": 2,
"O": 7
} | {
"Cs": 1,
"La": 1,
"Nb": 2,
"O": 7
} | CsLaNb2O7 | ABC2D7 | Cs-La-Nb-O | 227.153131 | 4.164043 | 20.650285 | {
"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": [
[
3.7231515859,
0,
0
],
[
-0.2226616898,
5.0800150858,
0
],
[
-0.3997453044,
-1.2684861504,
12.0100000013... | -88.079979 | [
[
0.24135731,
-0.07506548,
0.29183032
],
[
0.30561405,
0.03840759,
-0.41021894
],
[
-0.68618391,
-0.98863184,
-0.1908232
],
[
-0.23242972,
-1.57450581,
1.2134389
],
[
-0.39995149,
-0.26195389,
-0.33711664
],
[
0.32805869,
-0.671... | [
-45.23437494,
-21.91607097,
-10.9615904,
26.02540955,
13.32891624,
-1.44324079
] | matpes-20240214_553248_0 | 1.55 | PBE | null | -6.492683 | [
0.3860739735,
0.5129860322,
1.2184641017,
2.0013810443,
0.5850031314,
0.7486982503,
0.8029967476,
0.8843064765,
1.4228491478,
1.1989540915,
2.2088156195
] | [
8.115077,
8.873948,
8.535122,
8.492465,
7.06346,
7.179452,
7.126093,
7.199229,
7.188021,
6.989905,
7.237228
] | [
-0.000397,
-0.000439,
-0.000265,
-0.000296,
-0.000176,
-0.000249,
-0.000299,
-0.000177,
-0.000246,
-0.000162,
-0.00028
] | {
"original_mp_id": "mp-553248",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.801137,
1.196539,
1.524194,
1.495875,
-0.80055,
-0.67333,
-0.671149,
-0.739644,
-0.675084,
-0.695014,
-0.762974
] | {
"partial_charges": [
0.886414,
1.906429,
2.191364,
2.261624,
-0.994392,
-1.068689,
-1.003208,
-1.089838,
-1.072564,
-0.904522,
-1.112619
],
"bond_order_sums": [
0.928169,
2.453078,
3.868948,
3.834024,
1.707767,
1.894771,
1.798907,
2.043... |
{
"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 14:40:54.738463+00:00",
"license": null
} | 5 | [
"Cu",
"Mn",
"Rb",
"S"
] | 4 | {
"Rb": 1,
"Mn": 1,
"Cu": 1,
"S": 2
} | {
"Rb": 1,
"Mn": 1,
"Cu": 1,
"S": 2
} | RbMnCuS2 | ABCD2 | Cu-Mn-Rb-S | 121.326424 | 3.669113 | 24.265285 | {
"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": [
[
4.010448028,
0,
0
],
[
-0.7346857826,
4.4230328812,
0
],
[
1.234735298,
2.5874496949,
6.8397831942
... | -24.714045 | [
[
0.17498595,
0.23067856,
-0.51150306
],
[
0.81520184,
-1.21692345,
0.72258435
],
[
-0.87020461,
0.57275725,
-0.15506903
],
[
-0.44528137,
-0.67954907,
0.7577236
],
[
0.32529818,
1.09303671,
-0.81373586
]
] | [
18.74600387,
6.20099627,
30.00546937,
-32.64925945,
-16.46152397,
15.68802921
] | matpes-20240214_1219557_1 | 0.2028 | PBE | null | -3.477378 | [
0.5877653113,
1.6332742776,
1.0532584368,
1.1109489147,
1.4009690236
] | [
8.196234,
12.007324,
16.651747,
7.077846,
7.066849
] | [
0.041771,
4.265833,
0.169384,
0.279276,
0.243881
] | {
"original_mp_id": "mp-1219557",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 137,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.489962,
0.221457,
0.344383,
-0.481133,
-0.574668
] | {
"partial_charges": [
0.812322,
0.569145,
0.373174,
-0.83921,
-0.915432
],
"bond_order_sums": [
0.80311,
3.182892,
2.913816,
2.803078,
3.146026
],
"spin_moments": [
0.041064,
4.38061,
0.163225,
0.21763,
0.197613
],
"dipoles": [
[
-0.02... |
{
"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 14:40:30.914757+00:00",
"license": null
} | 6 | [
"N",
"Pt"
] | 2 | {
"Pt": 2,
"N": 4
} | {
"Pt": 1,
"N": 2
} | PtN2 | AB2 | N-Pt | 69.155054 | 10.713952 | 11.525842 | {
"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": [
[
3.6236581414,
0,
0
],
[
1.1718155298,
2.4273223894,
0
],
[
-2.3468876475,
1.1139912575,
7.8622932993
... | -39.576984 | [
[
-0.8869694,
-0.5539911,
-1.12994424
],
[
0.29583174,
-0.11692731,
0.80365034
],
[
-1.19390276,
1.45786991,
3.51597988
],
[
1.40473968,
-0.40168912,
-2.55613396
],
[
-1.31221711,
0.21783465,
1.69058211
],
[
1.69251784,
-0.60309... | [
149.68375564,
186.75119879,
23.0583312,
-99.50711513,
100.38581068,
56.49893052
] | matpes-20240214_1018947_2 | 0 | PBE | null | -4.344978 | [
1.5396086649,
0.8643160783,
3.9890980173,
2.9442263057,
2.151147031,
2.9376763152
] | [
9.430167,
9.470254,
5.379979,
5.351812,
5.201344,
5.166443
] | [
0.000473,
0.000598,
0.000132,
0.00024,
0.000315,
0.000256
] | {
"original_mp_id": "mp-1018947",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.643895,
0.556656,
-0.424746,
-0.390417,
-0.192474,
-0.192912
] | {
"partial_charges": [
0.303955,
0.245049,
-0.208519,
-0.193757,
-0.068618,
-0.078112
],
"bond_order_sums": [
4.117669,
3.948053,
3.726391,
3.60429,
3.512208,
3.526412
],
"spin_moments": [
0.000633,
0.000653,
0.000083,
0.000173,
0.00026,
... |
{
"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 14:40:33.033455+00:00",
"license": null
} | 3 | [
"Li",
"O"
] | 2 | {
"Li": 1,
"O": 2
} | {
"Li": 1,
"O": 2
} | LiO2 | AB2 | Li-O | 38.234711 | 1.691161 | 12.744904 | {
"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": [
[
3.240653941,
0,
0
],
[
0.3936565863,
2.7865303854,
0
],
[
0.0738234666,
0.6644270706,
4.2341025026
... | -14.146755 | [
[
-0.12820834,
-0.18365673,
-0.00595467
],
[
-0.4557894,
-0.56486314,
1.05791229
],
[
0.58399775,
0.74851987,
-1.05195763
]
] | [
-47.13806686,
20.20197791,
-59.32197334,
38.20891185,
29.19234555,
10.98332628
] | matpes-20240214_1094129_6 | 0 | PBE | null | -3.585197 | [
0.2240594363,
1.2829624926,
1.4170216029
] | [
2.096665,
6.462742,
6.440593
] | [
0.001977,
0.491171,
0.506807
] | {
"original_mp_id": "mp-1094129",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.53127,
-0.269623,
-0.261647
] | {
"partial_charges": [
0.816596,
-0.422456,
-0.394139
],
"bond_order_sums": [
0.486527,
1.880917,
1.862605
],
"spin_moments": [
0.003944,
0.490109,
0.505902
],
"dipoles": [
[
-0.000685,
-0.002259,
-0.001381
],
[
-0.043748,
-0.02... |
{
"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 14:41:39.830029+00:00",
"license": null
} | 24 | [
"As",
"B",
"Mn",
"Na",
"O"
] | 5 | {
"Na": 4,
"Mn": 2,
"B": 2,
"As": 2,
"O": 14
} | {
"Na": 2,
"Mn": 1,
"B": 1,
"As": 1,
"O": 7
} | Na2MnBAsO7 | ABCD2E7 | As-B-Mn-Na-O | 331.805372 | 2.989182 | 13.825224 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.582869,
0,
0
],
[
0,
5.467183,
0
],
[
0,
0.490377,
9.219441
]
],
"pbc": [
true,
... | -157.357093 | [
[
0.02659067,
-0.00188471,
0.06877508
],
[
-0.02659067,
-0.00188471,
0.06877508
],
[
-0.02659067,
0.00188471,
-0.06877508
],
[
0.02659067,
0.00188471,
-0.06877508
],
[
0,
0.06005855,
0.79546946
],
[
0,
-0.06005855,
-0.795469... | [
-13.96981009,
-10.31594976,
-23.78012467,
-1.56007571,
0,
0
] | mp-771164 | 0.5425 | PBE | -1.755007 | -5.021214 | [
0.0737606094,
0.0737606094,
0.0737606094,
0.0737606094,
0.7977334713,
0.7977334713,
0.4949146094,
0.4949146094,
0.1495640242,
0.1495640242,
0.3277444371,
0.7378330294,
0.8010378425,
0.3670967501,
0.3670967501,
0.3420637294,
0.3885654225,
0.3885654225,
0.3420637294,
0.3670967501... | [
6.119951,
6.119951,
6.119951,
6.119951,
11.174937,
11.174937,
0.709215,
0.709215,
2.476939,
2.476939,
7.479782,
7.255142,
7.256879,
7.075898,
7.075894,
7.13442,
7.120992,
7.120992,
7.13442,
7.075898,
7.075894,
7.256879,
7.255142,
7.479782
] | [
0.001748,
0.001748,
0.001748,
0.001748,
2.921821,
2.921821,
0.00606,
0.00606,
0.017793,
0.017793,
-0.043002,
-0.019104,
-0.012242,
0.016835,
0.016835,
0.032265,
0.059316,
0.059316,
0.032265,
0.016835,
0.016835,
-0.012242,
-0.019104,
-0.043002
] | {
"original_mp_id": "mp-771164",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.752315,
0.752314,
0.752313,
0.752312,
0.874402,
0.874402,
-0.008385,
-0.008385,
0.722008,
0.722009,
-0.548042,
-0.431007,
-0.451197,
-0.401346,
-0.401346,
-0.470805,
-0.388909,
-0.388909,
-0.470805,
-0.401346,
-0.401346,
-0.451198,
-0.431007,
-0.548042
] | {
"partial_charges": [
0.883237,
0.883236,
0.883235,
0.883234,
1.423819,
1.423819,
0.994648,
0.994648,
1.729795,
1.729797,
-0.958775,
-0.771116,
-0.828271,
-0.804014,
-0.804014,
-0.893127,
-0.855419,
-0.855419,
-0.893127,
-0.804014,
-... |
{
"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 14:40:59.124439+00:00",
"license": null
} | 3 | [
"Ba",
"Ca",
"Si"
] | 3 | {
"Ba": 1,
"Ca": 1,
"Si": 1
} | {
"Ba": 1,
"Ca": 1,
"Si": 1
} | BaCaSi | ABC | Ba-Ca-Si | 95.932039 | 3.556945 | 31.977346 | {
"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": [
[
13.9406218699,
0,
0
],
[
5.0994610581,
2.2750368877,
0
],
[
-5.2992155589,
0.1740384963,
3.0247750721
... | -10.543179 | [
[
0.47677159,
-0.00362102,
0.46799665
],
[
-0.25449605,
-0.12611904,
0.06980581
],
[
-0.22227554,
0.12974006,
-0.53780246
]
] | [
14.9968093,
-1.58871077,
16.02022415,
23.30572345,
-2.00110473,
-31.70234299
] | matpes-20240214_1100437_24 | 0 | PBE | null | -2.7772 | [
0.6680906564,
0.2924843634,
0.5962133719
] | [
9.195662,
9.034961,
5.769377
] | [
0.000022,
0.00001,
-0.000174
] | {
"original_mp_id": "mp-1100437",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 393,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.274727,
0.222007,
-0.496734
] | {
"partial_charges": [
0.680116,
0.703669,
-1.383784
],
"bond_order_sums": [
2.334698,
1.95352,
2.861125
],
"spin_moments": [
0.00002,
0.000013,
-0.000174
],
"dipoles": [
[
0.085315,
0.09164,
-0.105179
],
[
-0.03453,
-0.008587,
... |
{
"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 14:41:04.173037+00:00",
"license": null
} | 10 | [
"O",
"Pb",
"Se"
] | 3 | {
"Pb": 2,
"Se": 2,
"O": 6
} | {
"Pb": 1,
"Se": 1,
"O": 3
} | PbSeO3 | ABC3 | O-Pb-Se | 276.441258 | 4.014471 | 27.644126 | {
"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": [
[
4.1525580417,
0,
0
],
[
1.7755004384,
6.2046224218,
0
],
[
-0.7492830792,
-1.7268129848,
10.7293099599
... | -49.676137 | [
[
0.40757687,
0.07862327,
0.02322967
],
[
0.088217,
0.11053223,
-0.11794489
],
[
0.73698755,
1.26189672,
0.79147163
],
[
-1.70726713,
-0.15282969,
1.95752395
],
[
1.10985874,
1.63495034,
0.09771051
],
[
-1.2075025,
-0.25505404,
... | [
-14.8822991,
67.62335823,
20.87957476,
-4.96702975,
10.09162804,
6.34287005
] | matpes-20240214_20716_12 | 0.1235 | PBE | null | -3.756638 | [
0.4157404733,
0.184148337,
1.6619149563,
2.6019258218,
1.9784833537,
1.402368731,
1.1743103375,
1.5041553781,
1.8366027856,
0.1772997218
] | [
12.617497,
12.621365,
4.196617,
4.312292,
6.991077,
7.088826,
7.045021,
7.069669,
6.998753,
7.058884
] | [
-0.0001,
-0.000141,
0.000008,
-0.000215,
-0.000004,
-0.000013,
-0.000033,
-0.000101,
-0.000059,
-0.000083
] | {
"original_mp_id": "mp-20716",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.627419,
0.601779,
0.594695,
0.535539,
-0.384778,
-0.428164,
-0.396417,
-0.371568,
-0.386078,
-0.392426
] | {
"partial_charges": [
1.138676,
1.16603,
1.147466,
0.943588,
-0.682936,
-0.805546,
-0.751216,
-0.692392,
-0.71328,
-0.75039
],
"bond_order_sums": [
2.096848,
1.866412,
3.98072,
4.548027,
2.044257,
2.116453,
2.136937,
2.335925,
2.048158,
... |
{
"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 14:40:13.009537+00:00",
"license": null
} | 2 | [
"As",
"Np"
] | 2 | {
"Np": 1,
"As": 1
} | {
"Np": 1,
"As": 1
} | NpAs | AB | As-Np | 67.72474 | 7.647988 | 33.86237 | {
"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": [
[
4.0128164356,
0,
0
],
[
0.4506256582,
4.08274398,
0
],
[
0.0968699639,
-0.2494191181,
4.1337661392
... | -17.043258 | [
[
-0.04384172,
0.15024781,
-0.29428944
],
[
0.04384172,
-0.15024781,
0.29428944
]
] | [
-23.34047181,
-26.25219857,
-30.57822011,
-10.25497931,
-11.77400068,
15.40466924
] | matpes-20240214_20895_18 | 0 | PBE | null | -4.019579 | [
0.3333208294,
0.3333208294
] | [
13.726893,
6.273107
] | [
4.132493,
-0.121877
] | {
"original_mp_id": "mp-20895",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 598,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.610193,
-0.610193
] | {
"partial_charges": [
1.205057,
-1.205057
],
"bond_order_sums": [
3.619142,
3.637507
],
"spin_moments": [
4.22354,
-0.212923
],
"dipoles": [
[
0.00401,
0.000971,
0.004829
],
[
0.001637,
-0.01176,
0.033139
]
],
"rsquared_momen... |
{
"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 14:41:26.740978+00:00",
"license": null
} | 4 | [
"Ag",
"Au",
"Zn"
] | 3 | {
"Zn": 2,
"Ag": 1,
"Au": 1
} | {
"Zn": 2,
"Ag": 1,
"Au": 1
} | Zn2AgAu | ABC2 | Ag-Au-Zn | 65.701428 | 11.010696 | 16.425357 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.048106,
0,
0
],
[
0,
3.048106,
0
],
[
0,
0,
7.071551
]
],
"pbc": [
true,
tr... | -8.661382 | [
[
0,
0,
-0.01339334
],
[
0,
0,
0.01339334
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-3.93493896,
-3.93493896,
-23.84311665,
0,
0,
0
] | matpes-20240214_1215460_0 | 0 | PBE | null | -2.064054 | [
0.01339334,
0.01339334,
0,
0
] | [
11.576615,
11.576617,
11.245321,
11.601448
] | [
0.000169,
0.000169,
0.000174,
0.000104
] | {
"original_mp_id": "mp-1215460",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.021783,
0.021777,
-0.008339,
-0.035222
] | {
"partial_charges": [
0.152777,
0.152774,
-0.113835,
-0.191717
],
"bond_order_sums": [
2.835832,
2.835841,
3.099126,
3.598122
],
"spin_moments": [
0.00017,
0.00017,
0.000174,
0.000101
],
"dipoles": [
[
-0.000001,
-0.000001,
-0.024833
... |
{
"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 14:40:58.143561+00:00",
"license": null
} | 4 | [
"Be",
"Co",
"Cu"
] | 3 | {
"Be": 2,
"Co": 1,
"Cu": 1
} | {
"Be": 2,
"Co": 1,
"Cu": 1
} | Be2CoCu | ABC2 | Be-Co-Cu | 38.147314 | 6.11607 | 9.536828 | {
"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": [
[
2.5742210114,
0,
0
],
[
-0.3978599123,
2.5095657967,
0
],
[
0.4084708535,
0.5958013876,
5.9049951166
... | -18.454104 | [
[
-0.06640557,
-0.00939422,
-0.18141327
],
[
0.49597141,
-0.54413666,
0.4170271
],
[
-0.60969994,
0.34179849,
-0.02251908
],
[
0.1801341,
0.2117324,
-0.21309475
]
] | [
-3.07871701,
54.31064579,
34.72754781,
-164.97062102,
-98.01601214,
128.49564697
] | matpes-20240214_1095785_11 | 0 | PBE | null | -4.116314 | [
0.1934133543,
0.846158346,
0.6993334924,
0.350268862
] | [
2.652019,
2.668774,
10.937229,
17.741977
] | [
-0.000042,
-0.000037,
0.000333,
-0.000163
] | {
"original_mp_id": "mp-1095785",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 788,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.10292,
0.101502,
-0.246185,
0.041763
] | {
"partial_charges": [
0.383445,
0.381023,
-0.545749,
-0.218719
],
"bond_order_sums": [
2.338291,
2.324826,
4.175595,
3.079308
],
"spin_moments": [
-0.000051,
-0.000048,
0.000412,
-0.000223
],
"dipoles": [
[
-0.003068,
-0.004994,
-0.014... |
{
"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 14:40:50.103075+00:00",
"license": null
} | 8 | [
"Ba",
"Cu",
"O",
"W"
] | 4 | {
"Ba": 1,
"Cu": 1,
"W": 1,
"O": 5
} | {
"Ba": 1,
"Cu": 1,
"W": 1,
"O": 5
} | BaCuWO5 | ABCD5 | Ba-Cu-O-W | 138.448126 | 5.573706 | 17.306016 | {
"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": [
[
3.4729674193,
0,
0
],
[
-0.5331213766,
4.9231881973,
0
],
[
1.1166348434,
0.454003412,
8.0972944745
... | -57.813997 | [
[
0.28928777,
0.31371892,
-0.42986384
],
[
-0.29367435,
0.45676184,
-1.43150593
],
[
-2.03804096,
-0.69384849,
1.16316262
],
[
0.54788919,
1.03965727,
0.70153507
],
[
0.80126962,
-0.32561017,
-0.56593992
],
[
0.03461976,
-0.6985... | [
-47.74518649,
18.92982922,
86.02448465,
-16.37661562,
14.9974243,
5.15947038
] | matpes-20240214_1042556_2 | 0 | PBE | null | -5.488901 | [
0.605714368,
1.531040571,
2.4470357501,
1.3686567349,
1.033606782,
0.9125385593,
1.323854578,
1.4142078979
] | [
8.436977,
16.084162,
11.208605,
7.065861,
7.044753,
7.060088,
6.977485,
7.122066
] | [
-0.000302,
0.205901,
0.001401,
-0.00004,
0.003844,
0.138989,
0.042101,
0.01177
] | {
"original_mp_id": "mp-1042556",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.860338,
0.637716,
1.661168,
-0.559671,
-0.668381,
-0.586503,
-0.600158,
-0.744509
] | {
"partial_charges": [
1.400285,
0.810611,
2.353962,
-0.892408,
-0.904141,
-0.963618,
-0.816015,
-0.988676
],
"bond_order_sums": [
1.92573,
2.487687,
4.756553,
1.930747,
1.966627,
2.013556,
2.275631,
2.085111
],
"spin_moments": [
-0.000361,
... |
{
"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 14:41:18.651427+00:00",
"license": null
} | 13 | [
"Fe",
"Mo",
"Tm"
] | 3 | {
"Tm": 1,
"Fe": 10,
"Mo": 2
} | {
"Tm": 1,
"Fe": 10,
"Mo": 2
} | Tm(Fe5Mo)2 | AB2C10 | Fe-Mo-Tm | 195.117594 | 7.823355 | 15.009046 | {
"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": [
[
5.302569296,
0,
0
],
[
1.3355661515,
4.4759304039,
0
],
[
1.7851726088,
-1.7007369286,
8.221039854
... | -100.225085 | [
[
-0.98680409,
0.60912521,
-0.11133841
],
[
-0.27449088,
0.16177304,
-0.7521166
],
[
-0.00326274,
-0.38408943,
-0.31329729
],
[
0.2647786,
-1.05864712,
0.40369431
],
[
0.43497529,
-0.68813351,
0.10811657
],
[
-0.1737352,
0.82832... | [
14.54919833,
-56.56652515,
-46.40675062,
35.13093388,
15.7625483,
-61.81314165
] | matpes-20240214_1216935_12 | 0 | PBE | null | -4.296719 | [
1.1649944528,
0.8168201391,
0.4956717943,
1.1635336384,
0.8212310413,
0.85267799,
0.7738203463,
0.5622612147,
0.3717400284,
1.1683906521,
1.316423518,
0.6782753734,
0.4442452272
] | [
21.97016,
14.112867,
14.072626,
14.251326,
14.252996,
14.264833,
13.965928,
14.311336,
13.963325,
14.135548,
14.126353,
11.669559,
11.90314
] | [
1.318038,
2.12405,
1.998382,
2.127628,
2.362119,
1.987415,
2.401071,
1.378534,
2.610188,
1.60931,
2.639161,
-0.300016,
-0.583529
] | {
"original_mp_id": "mp-1216935",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 655,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:41:48.143078+00:00",
"license": null
} | 10 | [
"Ba",
"Mn",
"O",
"Sm",
"Sr"
] | 5 | {
"Ba": 1,
"Sr": 1,
"Sm": 1,
"Mn": 1,
"O": 6
} | {
"Ba": 1,
"Sr": 1,
"Sm": 1,
"Mn": 1,
"O": 6
} | BaSrSmMnO6 | ABCDE6 | Ba-Mn-O-Sm-Sr | 141.656961 | 6.168737 | 14.165696 | {
"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": {
"matrix": [
[
0.00000174,
-4.13748345,
-4.13747551
],
[
4.13748494,
-0.0000017,
-4.13747556
],
[
4.1374853,
-4.13748385,
... | -77.406794 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.97171943,
-2.5e-7,
-1.6e-7
],
[
-0.97171943,
2.5e-7,
1.6e-7
],
[
-2.5e-7,
0.97171909,
1.5e-7
],
[
2.5e-7,
-0.97171909,
-1.5e-7
],
[
... | [
-18.93401898,
-18.93400571,
-18.93393309,
-0.00000593,
0.00000634,
0.00000961
] | mp-1517679 | 0 | PBE | -2.471032 | -5.459438 | [
0,
0,
0,
0,
0.97171943,
0.97171943,
0.97171909,
0.97171909,
0.97171723,
0.97171723
] | [
8.471162,
8.393619,
14.044601,
11.184687,
7.149542,
7.152435,
7.152435,
7.149542,
7.152435,
7.149542
] | [
-0.013142,
-0.009312,
4.83992,
-2.418004,
-0.133371,
-0.133409,
-0.133409,
-0.133371,
-0.133409,
-0.133371
] | {
"original_mp_id": "mp-1517679",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.909811,
0.839696,
1.387815,
0.918083,
-0.675908,
-0.675905,
-0.675905,
-0.67592,
-0.675877,
-0.67589
] | {
"partial_charges": [
1.380034,
1.456584,
1.810103,
1.714439,
-1.060196,
-1.060191,
-1.060191,
-1.060198,
-1.060191,
-1.060194
],
"bond_order_sums": [
1.909834,
1.351538,
3.174077,
3.34983,
1.911885,
1.911885,
1.911885,
1.911892,
1.91188... |
{
"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 14:40:58.641853+00:00",
"license": null
} | 3 | [
"Cd",
"Th"
] | 2 | {
"Th": 1,
"Cd": 2
} | {
"Th": 1,
"Cd": 2
} | ThCd2 | AB2 | Cd-Th | 86.6892 | 8.751194 | 28.8964 | {
"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": [
[
5.2800031914,
0,
0
],
[
-1.7334279406,
4.7099467076,
0
],
[
-0.0990547088,
-0.9904117356,
3.4858991245
... | -8.647026 | [
[
-0.01014136,
0.17622342,
0.31018062
],
[
0.573222,
-0.16404228,
-0.41130098
],
[
-0.56308064,
-0.01218114,
0.10112036
]
] | [
0.80872878,
-36.67497663,
-10.89281053,
41.48792774,
-23.00136106,
-36.95779114
] | matpes-20240214_1210_48 | 0 | PBE | null | -2.525113 | [
0.3568887193,
0.7243354382,
0.5722180655
] | [
10.955166,
12.522207,
12.522627
] | [
0.000162,
0.000164,
0.000164
] | {
"original_mp_id": "mp-1210",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.036514,
0.018556,
0.017957
] | {
"partial_charges": [
0.643092,
-0.319219,
-0.323873
],
"bond_order_sums": [
3.823069,
2.918416,
2.933392
],
"spin_moments": [
0.000404,
0.000042,
0.000043
],
"dipoles": [
[
0.006019,
0.015408,
0.015858
],
[
0.116238,
-0.005796... |
{
"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 14:41:43.302739+00:00",
"license": null
} | 36 | [
"Ce",
"Ge",
"Pt"
] | 3 | {
"Ce": 4,
"Ge": 12,
"Pt": 20
} | {
"Ce": 1,
"Ge": 3,
"Pt": 5
} | CeGe3Pt5 | AB3C5 | Ce-Ge-Pt | 636.075525 | 13.924483 | 17.668765 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
-4.227205,
0
],
[
-20.50549,
0,
0
],
[
0,
0,
-7.338127
]
],
"pbc": [
true,
... | -224.461303 | [
[
0.03174777,
0,
0.0483745
],
[
-0.03174777,
0,
-0.0483745
],
[
-0.03174777,
0,
0.0483745
],
[
0.03174777,
0,
-0.0483745
],
[
-0.00517351,
0,
0.04637859
],
[
0.00517351,
0,
-0.04637859
],
[
0.00517351,
0,
0.0... | [
-2.31342385,
-8.14953442,
-5.30104475,
0,
0,
0
] | mp-1215106 | 0 | PBE | -0.694012 | -5.536548 | [
0.0578620182,
0.0578620182,
0.0578620182,
0.0578620182,
0.0466662492,
0.0466662492,
0.0466662492,
0.0466662492,
0.0990152455,
0.0990152455,
0.0990152455,
0.0990152455,
0.0639120191,
0.0639120191,
0.0639120191,
0.0639120191,
0.0643805834,
0.0643805834,
0.0643805834,
0.0643805834... | [
10.398103,
10.398103,
10.398103,
10.398103,
13.52045,
13.52045,
13.52045,
13.52045,
13.45521,
13.45521,
13.45521,
13.45521,
13.511902,
13.511902,
13.511902,
13.511902,
10.669032,
10.669032,
10.669032,
10.669032,
10.56131,
10.56131,
10.56131,
10.56131,
10.571323,
10.... | [
0.75753,
0.75753,
0.75753,
0.75753,
0.001349,
0.001349,
0.001349,
0.001349,
0.004301,
0.004301,
0.004301,
0.004301,
0.006288,
0.006288,
0.006288,
0.006288,
0.004727,
0.004727,
0.004727,
0.004727,
0.011783,
0.011783,
0.011783,
0.011783,
0.007082,
0.007082,
0.007082... | {
"original_mp_id": "mp-1215106",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.250375,
0.250375,
0.250375,
0.250375,
-0.52546,
-0.52546,
-0.52546,
-0.52546,
-0.50228,
-0.50228,
-0.50228,
-0.50228,
-0.491933,
-0.491933,
-0.491933,
-0.491933,
0.246725,
0.246725,
0.246725,
0.246725,
0.245303,
0.245302,
0.245303,
0.245302,
0.255315,
0.255315,
... | {
"partial_charges": [
1.072913,
1.072913,
1.072913,
1.072913,
-0.046687,
-0.046687,
-0.046687,
-0.046687,
-0.077346,
-0.077346,
-0.077346,
-0.077346,
-0.078248,
-0.078247,
-0.078248,
-0.078247,
-0.282583,
-0.282583,
-0.282583,
-0.282583,... |
{
"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 14:41:17.924491+00:00",
"license": null
} | 12 | [
"Ge",
"Mn",
"Y"
] | 3 | {
"Y": 4,
"Mn": 4,
"Ge": 4
} | {
"Y": 1,
"Mn": 1,
"Ge": 1
} | YMnGe | ABC | Ge-Mn-Y | 281.755256 | 5.103436 | 23.479605 | {
"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": [
[
4.0675552511,
0,
0
],
[
-0.7989275333,
4.2254674012,
0
],
[
0.4975072266,
-1.6630456671,
16.3932027664
... | -79.132874 | [
[
-0.34149475,
-0.04314935,
-0.74086972
],
[
-0.03789998,
-0.16297754,
0.43952421
],
[
0.31952617,
-0.27297203,
0.76699003
],
[
0.41661354,
0.0274503,
-0.2329541
],
[
-0.59865846,
-0.59287806,
-1.34094867
],
[
0.14970672,
-0.113... | [
4.61556517,
-8.44853465,
10.99700825,
11.2500811,
-8.40512874,
-21.61683459
] | matpes-20240214_19797_2 | 0 | PBE | null | -3.867083 | [
0.8169262345,
0.4702973721,
0.8745767025,
0.4781087464,
1.5836791598,
0.2225589393,
0.5444902643,
1.1053371237,
0.8617624996,
0.8226357674,
1.2249497421,
0.8692743991
] | [
9.552743,
9.895941,
9.55155,
9.970185,
13.127624,
12.927984,
13.001359,
12.97427,
15.813773,
14.698643,
15.906433,
14.579495
] | [
-0.051499,
-0.173621,
0.021829,
-0.121106,
-0.779194,
1.138546,
0.785334,
0.588192,
-0.024792,
-0.005918,
-0.022828,
-0.030843
] | {
"original_mp_id": "mp-19797",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 107,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.507314,
0.313362,
0.519293,
0.325577,
0.017999,
0.039398,
0.068687,
0.042961,
-0.554189,
-0.351185,
-0.578631,
-0.350587
] | {
"partial_charges": [
1.083721,
0.590514,
1.004392,
0.760673,
-0.056422,
0.000188,
-0.004535,
-0.010689,
-1.275597,
-0.422252,
-1.340925,
-0.329069
],
"bond_order_sums": [
3.008668,
2.91966,
2.989395,
2.968499,
4.766193,
4.481993,
4.5599... |
{
"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 14:41:24.478898+00:00",
"license": null
} | 4 | [
"Eu",
"W"
] | 2 | {
"Eu": 3,
"W": 1
} | {
"Eu": 3,
"W": 1
} | Eu3W | AB3 | Eu-W | 159.27031 | 6.669793 | 39.817578 | {
"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": [
[
9.0725687952,
0,
0
],
[
0.826964731,
5.722241993,
0
],
[
-1.4345348523,
-2.6788145615,
3.0678797731
... | -38.203241 | [
[
0.9045528,
-0.13757198,
0.42717719
],
[
0.3395233,
0.05296853,
-0.07141224
],
[
-0.53025636,
-0.03990416,
-0.41840906
],
[
-0.71381974,
0.12450761,
0.06264411
]
] | [
-11.93091351,
-41.29891024,
-41.15494809,
10.84734487,
-4.9326066,
-6.02828621
] | matpes-20240214_1184457_3 | 0 | PBE | null | -1.29351 | [
1.0097634225,
0.350972142,
0.6766315769,
0.7272998355
] | [
16.544603,
16.612471,
16.298314,
15.544612
] | [
-1.104378,
7.13861,
6.808887,
-0.727163
] | {
"original_mp_id": "mp-1184457",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 13,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.140991,
0.011951,
-0.067588,
-0.085355
] | {
"partial_charges": [
0.187988,
0.254073,
0.663948,
-1.10601
],
"bond_order_sums": [
2.460399,
3.116424,
3.426706,
4.927926
],
"spin_moments": [
-1.664451,
7.240084,
7.063639,
-0.523317
],
"dipoles": [
[
0.23405,
-0.02319,
0.125419
... |
{
"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 14:40:40.073002+00:00",
"license": null
} | 5 | [
"Co",
"Mg",
"N"
] | 3 | {
"Mg": 1,
"Co": 2,
"N": 2
} | {
"Mg": 1,
"Co": 2,
"N": 2
} | Mg(CoN)2 | AB2C2 | Co-Mg-N | 58.508405 | 4.830049 | 11.701681 | {
"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": [
[
8.4459921766,
0,
0
],
[
-4.3676911888,
2.5851485082,
0
],
[
-0.5071673046,
0.7084953987,
2.6796747899
... | -31.871094 | [
[
0.59266212,
0.06672148,
0.62946491
],
[
0.57864094,
-0.17912701,
0.18632582
],
[
0.46549568,
0.64610738,
-0.82926041
],
[
-0.98451811,
-1.030154,
-0.30086299
],
[
-0.65228063,
0.49645214,
0.31433267
]
] | [
25.89888963,
50.12811974,
5.59355425,
-7.88114156,
42.23975633,
-48.91248987
] | matpes-20240214_1234733_4 | 0 | PBE | null | -4.455549 | [
0.8671367927,
0.6337421671,
1.1497016144,
1.4563693595,
0.8779178635
] | [
6.368622,
8.447456,
8.503274,
6.361426,
6.319222
] | [
-0.000266,
0.022078,
0.03082,
0.002821,
0.002728
] | {
"original_mp_id": "mp-1234733",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 129,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.676048,
0.543769,
0.542799,
-0.880893,
-0.881722
] | {
"partial_charges": [
1.250135,
0.376229,
0.342826,
-1.001845,
-0.967345
],
"bond_order_sums": [
1.558668,
3.940667,
4.031831,
3.737721,
3.777382
],
"spin_moments": [
-0.000779,
0.023118,
0.032587,
0.001625,
0.001629
],
"dipoles": [
[
... |
{
"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 14:41:30.527190+00:00",
"license": null
} | 5 | [
"Cr",
"Mg",
"N"
] | 3 | {
"Mg": 1,
"Cr": 2,
"N": 2
} | {
"Mg": 1,
"Cr": 2,
"N": 2
} | Mg(CrN)2 | AB2C2 | Cr-Mg-N | 53.182139 | 4.880583 | 10.636428 | {
"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": [
[
2.7571598206,
0,
0
],
[
-0.544933709,
2.6749909226,
0
],
[
-0.2610487144,
-1.4920471767,
7.2107684566
... | -37.377044 | [
[
-0.51403137,
0.16623618,
-0.04527681
],
[
0.46778154,
0.8349661,
-1.76571795
],
[
-0.01175479,
0.46296105,
1.53973176
],
[
-0.03652197,
-0.61999957,
-0.84700485
],
[
0.09452658,
-0.84416375,
1.11826785
]
] | [
82.21386116,
90.43658241,
-61.18717958,
-16.61895723,
-25.34569183,
70.78187786
] | matpes-20240214_1504124_1 | 0 | PBE | null | -4.044715 | [
0.5421371657,
2.0084192382,
1.6078697092,
1.0503097338,
1.4043043457
] | [
6.501151,
11.119828,
11.172853,
6.623442,
6.582726
] | [
0.005791,
0.809366,
0.785127,
-0.004909,
-0.007776
] | {
"original_mp_id": "mp-1504124",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 129,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.516209,
0.727709,
0.737912,
-1.006452,
-0.975377
] | {
"partial_charges": [
1.004538,
0.696476,
0.693608,
-1.20457,
-1.190052
],
"bond_order_sums": [
1.841946,
4.107249,
4.128076,
3.868706,
3.801029
],
"spin_moments": [
0.007473,
0.806809,
0.789056,
-0.006574,
-0.009163
],
"dipoles": [
[
... |
{
"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 14:41:26.088110+00:00",
"license": null
} | 20 | [
"Ca",
"Cu",
"Fe",
"La",
"O"
] | 5 | {
"Ca": 2,
"La": 2,
"Fe": 2,
"Cu": 2,
"O": 12
} | {
"Ca": 1,
"La": 1,
"Fe": 1,
"Cu": 1,
"O": 6
} | CaLaFeCuO6 | ABCDE6 | Ca-Cu-Fe-La-O | 232.711778 | 5.628149 | 11.635589 | {
"crystal_system": "Monoclinic",
"symbol": "Pc",
"number": 7,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.000095,
5.524904,
0.028956
],
[
0.000355,
0.04121,
7.615068
],
[
5.531363,
0.000093,
0.000261
]... | -136.997178 | [
[
0.03955032,
-0.0102423,
-0.01400939
],
[
-0.0399574,
-0.00942147,
-0.01196864
],
[
0.0828247,
0.03252046,
0.02602695
],
[
-0.0798287,
0.02964128,
0.02118928
],
[
-0.0062371,
0.01537064,
-0.005598
],
[
0.00989657,
0.01709543,
... | [
-38.23047739,
-44.68673262,
-27.52534323,
-5.41760319,
-0.0687006,
-0.0036156
] | mp-1043903 | 0 | PBE | -1.997646 | -5.501995 | [
0.0431902249,
0.0427622059,
0.0927087557,
0.0877508542,
0.0175070156,
0.0205005433,
0.0401274543,
0.039906004,
1.2901003711,
1.2980240811,
1.0779597608,
1.0817948308,
1.1073714738,
1.1072901215,
1.298564102,
1.2990267944,
1.0193074766,
1.019997684,
1.0763706496,
1.078376419
] | [
8.418377,
8.418494,
8.88595,
8.885717,
12.353421,
12.353693,
15.738215,
15.738113,
7.087064,
7.087321,
7.103103,
7.102973,
7.10319,
7.103732,
7.091797,
7.091754,
7.109194,
7.109364,
7.109317,
7.109217
] | [
0.001287,
-0.001321,
-0.002303,
0.002262,
-2.828325,
2.82921,
-0.240507,
0.239508,
-0.089367,
0.089154,
0.05039,
-0.050187,
-0.04642,
0.046302,
0.080688,
-0.08079,
-0.048031,
0.047645,
0.052443,
-0.052655
] | {
"original_mp_id": "mp-1043903",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.731045,
0.731321,
1.234898,
1.234816,
0.851566,
0.851619,
0.876511,
0.87674,
-0.60949,
-0.609537,
-0.610962,
-0.610936,
-0.608788,
-0.608977,
-0.631576,
-0.631477,
-0.617115,
-0.617236,
-0.616178,
-0.616242
] | {
"partial_charges": [
1.43764,
1.437731,
1.846924,
1.84694,
1.368506,
1.368672,
1.317211,
1.317364,
-0.981866,
-0.981863,
-1.001444,
-1.001324,
-1.00091,
-1.001105,
-0.981891,
-0.982019,
-1.00339,
-1.003548,
-1.000827,
-1.0008
],
"bo... |
{
"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 14:41:00.623026+00:00",
"license": null
} | 4 | [
"Na",
"O",
"V"
] | 3 | {
"Na": 1,
"V": 1,
"O": 2
} | {
"Na": 1,
"V": 1,
"O": 2
} | NaVO2 | ABC2 | Na-O-V | 60.632026 | 2.901124 | 15.158007 | {
"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": [
[
8.7945048382,
0,
0
],
[
4.2281091933,
2.9519991121,
0
],
[
1.6200240036,
-0.8448676274,
2.3354709466
... | -26.446824 | [
[
0.08214561,
-0.69085206,
0.35875116
],
[
0.77889537,
-1.82814814,
0.46605653
],
[
-0.23836619,
1.34685303,
-0.44416207
],
[
-0.62267479,
1.17214717,
-0.38064562
]
] | [
-12.017364,
139.91514235,
-9.56270751,
-12.23004178,
1.28462442,
36.05242231
] | matpes-20240214_19391_11 | 0 | PBE | null | -4.878025 | [
0.7827687173,
2.0410811616,
1.4380929975,
1.3807765823
] | [
6.155076,
9.470709,
7.144475,
7.229739
] | [
0.022839,
1.874979,
0.004194,
0.072601
] | {
"original_mp_id": "mp-19391",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 604,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.662949,
0.943214,
-0.763707,
-0.842457
] | {
"partial_charges": [
0.852071,
1.213537,
-1.002617,
-1.062991
],
"bond_order_sums": [
0.686088,
3.310391,
2.070484,
2.157713
],
"spin_moments": [
0.017087,
1.972693,
-0.041388,
0.02622
],
"dipoles": [
[
0.046616,
0.033112,
-0.014429
... |
{
"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 14:40:18.251243+00:00",
"license": null
} | 3 | [
"P",
"Rh"
] | 2 | {
"P": 1,
"Rh": 2
} | {
"P": 1,
"Rh": 2
} | PRh2 | AB2 | P-Rh | 42.684824 | 9.211479 | 14.228275 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8726529267,
0,
0
],
[
0.8093914738,
5.1863828353,
0
],
[
-0.223272511,
0.316602354,
2.8650075104
... | -20.749201 | [
[
0.02558863,
-0.02246803,
0.04325287
],
[
0.11539373,
0.15397828,
0.09090668
],
[
-0.14098235,
-0.13151025,
-0.13415955
]
] | [
-22.08644804,
9.6791184,
-13.71632855,
2.0696093,
-8.70002614,
26.47114285
] | matpes-20240214_2732_33 | 0 | PBE | null | -5.327228 | [
0.0550490792,
0.2128122367,
0.2348824253
] | [
4.816212,
15.091602,
15.092185
] | [
0.000014,
0.000123,
0.000154
] | {
"original_mp_id": "mp-2732",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.641144,
0.319518,
0.321627
] | {
"partial_charges": [
-0.042975,
0.020932,
0.022043
],
"bond_order_sums": [
4.851001,
4.267498,
4.274882
],
"spin_moments": [
0.000004,
0.000145,
0.000142
],
"dipoles": [
[
0.001638,
-0.000203,
0.001882
],
[
-0.005385,
-0.01443... |
{
"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 14:40:38.603183+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 | 102.725054 | 3.23892 | 10.272505 | {
"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": [
[
9.8392285891,
0,
0
],
[
-4.7067914935,
4.0909507298,
0
],
[
0.8771518175,
-0.1766714249,
2.5520611708
... | -72.949231 | [
[
1.39343043,
-1.47850763,
-0.78102447
],
[
0.054617,
-0.58007465,
-0.17250156
],
[
0.30699408,
-0.21725257,
-1.12163912
],
[
1.05681337,
-2.04023882,
-0.33763148
],
[
2.59629531,
1.36550539,
0.30464121
],
[
-1.00825675,
0.56720... | [
111.99340736,
-72.6941134,
26.52954158,
-176.26384446,
9.61215204,
198.68049163
] | matpes-20240214_4497_36 | 0.6431 | PBE | null | -5.404986 | [
2.1766103,
0.6076400287,
1.183012409,
2.3223746377,
2.9492644123,
1.4330417593,
1.4550037701,
3.4676277398,
1.0425474869,
1.0478135316
] | [
0.925923,
1.083731,
0.995107,
1.192904,
7.151975,
7.112762,
7.133818,
7.198678,
7.574318,
7.630783
] | [
-0.000007,
-0.000013,
-0.000006,
-0.000017,
-0.000031,
-0.000041,
-0.000039,
-0.000035,
-0.000042,
-0.000041
] | {
"original_mp_id": "mp-4497",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 379,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.493492,
0.510809,
0.511263,
0.532639,
-0.414879,
-0.377883,
-0.387906,
-0.463885,
-0.212779,
-0.190872
] | {
"partial_charges": [
1.579541,
1.484719,
1.545432,
1.45974,
-1.123659,
-1.079911,
-1.06159,
-1.215365,
-0.807567,
-0.781341
],
"bond_order_sums": [
3.725393,
3.741068,
3.890983,
3.621261,
3.182586,
2.964815,
2.94468,
3.185012,
2.277884,... |
{
"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 14:41:39.378708+00:00",
"license": null
} | 10 | [
"Al",
"Au",
"F",
"K"
] | 4 | {
"K": 2,
"Al": 1,
"Au": 1,
"F": 6
} | {
"K": 2,
"Al": 1,
"Au": 1,
"F": 6
} | K2AlAuF6 | ABC2D6 | Al-Au-F-K | 160.288206 | 4.311039 | 16.028821 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
4.311455,
4.311455
],
[
4.311455,
0,
4.311455
],
[
4.311455,
4.311455,
0
]
],
"pbc": [... | -45.841757 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01071625
],
[
-0.01071625,
0,
0
],
[
0,
0,
-0.01071625
],
[
0,
0.01071625,
0
],
[
0,
-0.01071625,
0
],
[
0... | [
-2.17455202,
-2.17455202,
-2.17455202,
0,
0,
0
] | mp-1112269 | 1.2572 | PBE | -2.5806 | -4.245602 | [
0,
0,
0,
0,
0.01071625,
0.01071625,
0.01071625,
0.01071625,
0.01071625,
0.01071625
] | [
8.094836,
8.094835,
0.513684,
10.331695,
7.827492,
7.827491,
7.827491,
7.827491,
7.827491,
7.827492
] | [
0.000001,
0.000001,
-0.000001,
-0.000003,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1112269",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.731148,
0.73115,
0.087734,
0.460884,
-0.335153,
-0.335153,
-0.335153,
-0.335153,
-0.335153,
-0.335153
] | {
"partial_charges": [
0.902808,
0.90281,
1.764337,
0.539572,
-0.684921,
-0.684921,
-0.684921,
-0.684921,
-0.684921,
-0.684921
],
"bond_order_sums": [
0.540046,
0.540045,
2.537264,
1.941782,
1.128549,
1.128549,
1.128549,
1.128549,
1.12854... |
{
"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 14:41:10.782070+00:00",
"license": null
} | 3 | [
"Au",
"Ge",
"Yb"
] | 3 | {
"Yb": 1,
"Ge": 1,
"Au": 1
} | {
"Yb": 1,
"Ge": 1,
"Au": 1
} | YbGeAu | ABC | Au-Ge-Yb | 73.558227 | 9.992518 | 24.519409 | {
"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": [
[
7.1846076669,
0,
0
],
[
1.6227668041,
3.3688355027,
0
],
[
3.4087769044,
-1.5248981767,
3.0391238006
... | -12.472739 | [
[
-0.13354241,
-0.04705463,
-0.11092918
],
[
0.2626632,
0.11953232,
-0.08789088
],
[
-0.1291208,
-0.07247768,
0.19882007
]
] | [
14.32137186,
52.27462286,
28.11710765,
8.83561494,
-10.27475826,
7.88862778
] | matpes-20240214_1215498_37 | 0 | PBE | null | -3.222764 | [
0.1798693872,
0.3016699172,
0.2479004141
] | [
22.676393,
14.37346,
11.950146
] | [
-0.024525,
-0.000035,
0.00071
] | {
"original_mp_id": "mp-1215498",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 288,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.326971,
-0.505482,
0.178511
] | {
"partial_charges": [
0.881433,
-0.568452,
-0.312981
],
"bond_order_sums": [
2.409501,
4.106041,
3.824967
],
"spin_moments": [
-0.02389,
-0.000028,
0.000068
],
"dipoles": [
[
-0.022023,
-0.015572,
0.023553
],
[
0.034587,
-0.009... |
{
"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 14:41:17.447273+00:00",
"license": null
} | 4 | [
"Mn",
"Si",
"Sr"
] | 3 | {
"Sr": 1,
"Mn": 2,
"Si": 1
} | {
"Sr": 1,
"Mn": 2,
"Si": 1
} | SrMn2Si | ABC2 | Mn-Si-Sr | 69.558582 | 5.385202 | 17.389645 | {
"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": [
[
4.0717041095,
0,
0
],
[
-0.3164284696,
2.7875405139,
0
],
[
0.3655194099,
-0.3155977453,
6.1284877395
... | -23.133085 | [
[
-0.27774405,
-0.21791028,
-0.95067813
],
[
0.25382353,
0.31290215,
0.44846352
],
[
-0.04260065,
-0.0959302,
0.51275715
],
[
0.06652117,
0.00093833,
-0.01054254
]
] | [
-21.22901767,
37.0480374,
104.78761565,
37.04467854,
2.98876635,
-49.08685372
] | matpes-20240214_631376_26 | 0 | PBE | null | -2.996792 | [
1.0141082557,
0.6028711874,
0.5233902115,
0.067357937
] | [
8.954432,
13.445015,
13.123601,
4.476953
] | [
-0.006903,
1.551696,
0.086701,
-0.027928
] | {
"original_mp_id": "mp-631376",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 26,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.381532,
0.144001,
0.148109,
-0.673642
] | {
"partial_charges": [
0.73054,
-0.228054,
-0.118329,
-0.384157
],
"bond_order_sums": [
2.595848,
4.272815,
4.2088,
4.411992
],
"spin_moments": [
-0.014904,
1.557146,
0.08603,
-0.024706
],
"dipoles": [
[
0.00284,
-0.018044,
0.071862
... |
{
"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 14:40:03.292164+00:00",
"license": null
} | 2 | [
"F",
"U"
] | 2 | {
"U": 1,
"F": 1
} | {
"U": 1,
"F": 1
} | UF | AB | F-U | 31.659506 | 13.481066 | 15.829753 | {
"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": [
[
6.710342104,
0,
0
],
[
-4.1752792867,
5.9432698943,
0
],
[
1.7178695847,
1.9953466629,
0.7938418992
... | -15.323624 | [
[
-0.31936633,
-0.06727691,
0.31302117
],
[
0.31936633,
0.06727691,
-0.31302117
]
] | [
124.38990259,
130.24070509,
88.69994653,
-79.79826498,
63.06562538,
25.57108062
] | matpes-20240214_1187763_30 | 0 | PBE | null | -5.120684 | [
0.4522203978,
0.4522203978
] | [
13.231441,
7.768559
] | [
2.814867,
0.102941
] | {
"original_mp_id": "mp-1187763",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 299,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.605236,
-0.605236
] | {
"partial_charges": [
0.576585,
-0.576585
],
"bond_order_sums": [
5.17577,
1.161528
],
"spin_moments": [
2.884186,
0.033622
],
"dipoles": [
[
0.052682,
-0.035401,
-0.020709
],
[
-0.016509,
-0.013189,
0.022907
]
],
"rsquared_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 14:40:35.511230+00:00",
"license": null
} | 4 | [
"Li",
"Pt",
"Zn"
] | 3 | {
"Li": 1,
"Zn": 1,
"Pt": 2
} | {
"Li": 1,
"Zn": 1,
"Pt": 2
} | LiZnPt2 | ABC2 | Li-Pt-Zn | 523.215291 | 1.467903 | 130.803823 | {
"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": [
[
9.484549314,
0,
0
],
[
-1.6617039241,
9.8091348129,
0
],
[
-2.6189608977,
-4.3652475193,
5.6238408986
... | -8.256747 | [
[
-0.00476663,
-1.22848624,
0.67929624
],
[
-0.01284014,
-0.7402143,
0.31050411
],
[
-0.80657309,
2.10691678,
0.43951227
],
[
0.82417987,
-0.13821624,
-1.42931262
]
] | [
-2.45985281,
-1.5212693,
-4.77299232,
-6.20342845,
3.66517607,
2.99638238
] | matpes-20240214_1095855_3 | 0 | PBE | null | -1.735881 | [
1.4037964754,
0.8028043855,
2.2984406677,
1.6556904157
] | [
2.15838,
11.445423,
10.698034,
10.698164
] | [
-0.007664,
-0.026275,
0.516004,
0.517828
] | {
"original_mp_id": "mp-1095855",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.166573,
0.221944,
-0.194697,
-0.193821
] | {
"partial_charges": [
0.76776,
0.481279,
-0.627415,
-0.621625
],
"bond_order_sums": [
0.664466,
1.75927,
1.351916,
1.388455
],
"spin_moments": [
-0.014516,
-0.025751,
0.518565,
0.521596
],
"dipoles": [
[
-0.000159,
-0.013459,
0.004901
... |
{
"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 14:41:04.251075+00:00",
"license": null
} | 5 | [
"Li",
"Na",
"O"
] | 3 | {
"Na": 1,
"Li": 1,
"O": 3
} | {
"Na": 1,
"Li": 1,
"O": 3
} | NaLiO3 | ABC3 | Li-Na-O | 57.623736 | 2.245674 | 11.524747 | {
"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": [
[
3.639112196,
0,
0
],
[
1.7051238901,
3.2154031202,
0
],
[
0.698455013,
-0.0631101598,
4.9245951647
... | -22.540201 | [
[
-0.14754794,
-0.01996791,
-0.46558338
],
[
-0.36427567,
-0.07066362,
0.54581081
],
[
0.21776106,
0.61437264,
-0.76430159
],
[
0.16682931,
0.51513175,
0.70299167
],
[
0.12723324,
-1.03887286,
-0.01891751
]
] | [
-14.3289596,
1.23442085,
8.27350563,
-15.41163234,
6.62830811,
-20.14030276
] | matpes-20240214_975990_1 | 1.7465 | PBE | null | -3.474709 | [
0.4888118204,
0.65999966,
1.0045051222,
0.8873500023,
1.0468060894
] | [
6.136557,
2.103583,
6.665237,
6.808535,
6.286088
] | [
-0.00002,
-0.00001,
0.000011,
0.000014,
0.000001
] | {
"original_mp_id": "mp-975990",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.797969,
0.478874,
-0.500136,
-0.583645,
-0.193062
] | {
"partial_charges": [
0.859502,
0.814141,
-0.706294,
-0.847367,
-0.119982
],
"bond_order_sums": [
0.62251,
0.528653,
1.853993,
1.709551,
2.399273
],
"spin_moments": [
-0.000021,
-0.000003,
0.000009,
0.00001,
0.000001
],
"dipoles": [
[
... |
{
"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 14:40:57.518255+00:00",
"license": null
} | 3 | [
"Ba",
"Hf",
"Mo"
] | 3 | {
"Ba": 1,
"Hf": 1,
"Mo": 1
} | {
"Ba": 1,
"Hf": 1,
"Mo": 1
} | BaHfMo | ABC | Ba-Hf-Mo | 83.029883 | 8.234849 | 27.676628 | {
"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": [
[
9.1795149225,
0,
0
],
[
4.7175166354,
4.0524687626,
0
],
[
2.0310296444,
-0.2689107251,
2.2320042442
... | -19.923663 | [
[
0.26245812,
-0.41485198,
-0.15982575
],
[
-0.48322892,
-0.64094362,
0.31328966
],
[
0.2207708,
1.0557956,
-0.15346392
]
] | [
-28.46026563,
-8.95675196,
-11.43935225,
72.21741484,
9.20843762,
-80.97788305
] | matpes-20240214_631521_5 | 0 | PBE | null | -3.489607 | [
0.516266114,
0.8616665969,
1.0894931252
] | [
9.614487,
9.617319,
12.768194
] | [
-0.000076,
-0.000731,
0.001029
] | {
"original_mp_id": "mp-631521",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 112,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.170353,
0.137176,
0.033176
] | {
"partial_charges": [
0.524862,
0.084599,
-0.609461
],
"bond_order_sums": [
3.964118,
3.923433,
4.982007
],
"spin_moments": [
-0.000061,
-0.000784,
0.001068
],
"dipoles": [
[
0.062681,
0.093973,
-0.050326
],
[
-0.004192,
0.0193... |
{
"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 14:41:48.210345+00:00",
"license": null
} | 26 | [
"Cl",
"Cu",
"O",
"Pb",
"Te"
] | 5 | {
"Cu": 4,
"Te": 4,
"Pb": 2,
"Cl": 4,
"O": 12
} | {
"Cu": 2,
"Te": 2,
"Pb": 1,
"Cl": 2,
"O": 6
} | Cu2Te2Pb(ClO3)2 | AB2C2D2E6 | Cl-Cu-O-Pb-Te | 449.540416 | 5.588029 | 17.290016 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.284131,
0,
-0.814286
],
[
0,
7.34228,
0
],
[
0.007454,
0,
8.404599
]
],
"pbc": [
... | -125.362108 | [
[
0.01931968,
-0.03041817,
0.02345114
],
[
-0.0195905,
-0.03050574,
-0.02428393
],
[
-0.01082974,
0.01474068,
0.00682478
],
[
0.01057485,
0.01496382,
-0.0067353
],
[
-0.0484821,
0.10457319,
0.05697037
],
[
0.04923791,
0.10488138... | [
3.17344529,
4.96547387,
5.58044594,
-0.07309459,
-0.21095666,
0.00734515
] | mp-1192807 | 0.4967 | PBE | -0.922697 | -3.881754 | [
0.0429938492,
0.0436359613,
0.0195230258,
0.0195219781,
0.1285756164,
0.1291739441,
0.0678096406,
0.0680869089,
0.0467180712,
0.0468374468,
0.1276948625,
0.1276637318,
0.108643483,
0.1088352996,
0.0373590003,
0.0375683102,
0.1033458838,
0.1035069677,
0.019925313,
0.0196232423,
... | [
15.898523,
15.898608,
15.941771,
15.941782,
3.886113,
3.886119,
3.866786,
3.866802,
12.571863,
12.571894,
7.612901,
7.612995,
7.677381,
7.677388,
7.062714,
7.062769,
7.10365,
7.103627,
7.103972,
7.10403,
7.088923,
7.089006,
7.089708,
7.089667,
7.095481,
7.095523
] | [
-0.525067,
-0.525081,
0.535082,
0.535416,
0.000871,
0.000875,
-0.010889,
-0.010883,
-0.006597,
-0.0066,
0.100735,
0.100732,
-0.002753,
-0.002753,
0.016476,
0.016386,
-0.059166,
-0.05922,
0.049317,
0.049304,
-0.104606,
-0.104558,
0.083278,
0.08327,
-0.076807,
-0.0767... | {
"original_mp_id": "mp-1192807",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.652831,
0.652777,
0.578101,
0.578054,
0.790416,
0.790419,
0.769221,
0.769205,
0.557984,
0.557998,
-0.286608,
-0.286667,
-0.258544,
-0.258551,
-0.497128,
-0.497142,
-0.459048,
-0.459023,
-0.454557,
-0.454572,
-0.445674,
-0.445718,
-0.475861,
-0.475844,
-0.47101,
-0... | {
"partial_charges": [
0.98008,
0.979972,
0.939937,
0.939897,
1.317398,
1.317405,
1.327458,
1.327469,
1.256578,
1.256587,
-0.605959,
-0.606051,
-0.600476,
-0.600478,
-0.763135,
-0.763221,
-0.792989,
-0.792978,
-0.720776,
-0.720821,
-0... |
{
"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 14:40:42.827900+00:00",
"license": null
} | 3 | [
"Cr",
"Fe",
"Zr"
] | 3 | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | ZrCrFe | ABC | Cr-Fe-Zr | 47.46067 | 6.964827 | 15.820223 | {
"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": [
[
4.2375958823,
0,
0
],
[
0.2310923042,
4.6936130404,
0
],
[
0.7351428698,
-1.1443557314,
2.3862011424
... | -24.560697 | [
[
-0.24391669,
0.2666659,
-0.09878992
],
[
0.41483647,
0.35068973,
-0.82364575
],
[
-0.17091978,
-0.61735562,
0.92243567
]
] | [
-85.01074045,
53.90545332,
49.50000047,
-102.37633751,
27.65073327,
54.12286479
] | matpes-20240214_631429_43 | 0 | PBE | null | -4.523743 | [
0.3746538431,
0.9866432512,
1.1230445664
] | [
11.152804,
12.092798,
14.754398
] | [
0.0033,
-0.071098,
0.101119
] | {
"original_mp_id": "mp-631429",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 277,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.111406,
0.096834,
-0.20824
] | {
"partial_charges": [
0.519615,
0.000372,
-0.519987
],
"bond_order_sums": [
4.160843,
4.342126,
4.54856
],
"spin_moments": [
0.00397,
-0.070477,
0.099828
],
"dipoles": [
[
0.062765,
0.049757,
0.00811
],
[
-0.042908,
-0.052284,
... |
{
"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 14:40:31.950731+00:00",
"license": null
} | 3 | [
"H",
"Ti"
] | 2 | {
"Ti": 1,
"H": 2
} | {
"Ti": 1,
"H": 2
} | TiH2 | AB2 | H-Ti | 22.751775 | 3.640704 | 7.583925 | {
"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": [
[
3.1181068886,
0,
0
],
[
-1.309790388,
3.0326160052,
0
],
[
1.8344221604,
-0.8460022085,
2.406062312
... | -15.241085 | [
[
-0.16570609,
-0.13349882,
-0.62845845
],
[
-0.09634802,
-0.25161502,
0.39314787
],
[
0.26205411,
0.38511384,
0.23531058
]
] | [
-29.83863916,
-106.34036889,
2.3717037,
-36.69346563,
5.3698915,
9.47925655
] | matpes-20240214_24726_4 | 0 | PBE | null | -3.533766 | [
0.6635061918,
0.4766112745,
0.5218774716
] | [
8.814108,
1.597392,
1.5885
] | [
0.000044,
-0.000005,
-0.000005
] | {
"original_mp_id": "mp-24726",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 598,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.247903,
-0.12411,
-0.123793
] | {
"partial_charges": [
0.888376,
-0.472633,
-0.415743
],
"bond_order_sums": [
3.180272,
1.588744,
1.497378
],
"spin_moments": [
0.000021,
0.000006,
0.000006
],
"dipoles": [
[
-0.002237,
0.00032,
-0.018844
],
[
0.027389,
0.040188... |
{
"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 14:41:42.693634+00:00",
"license": null
} | 13 | [
"Ir",
"K",
"O"
] | 3 | {
"K": 1,
"Ir": 4,
"O": 8
} | {
"K": 1,
"Ir": 4,
"O": 8
} | K(IrO2)4 | AB4C8 | Ir-K-O | 179.092368 | 8.678207 | 13.776336 | {
"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": [
[
3.3858186043,
0,
0
],
[
-2.0051857396,
7.0889645334,
0
],
[
1.0820701787,
2.8542168523,
7.4615763781
... | -78.810845 | [
[
0.16482026,
-0.0856387,
0.33686073
],
[
-0.65955555,
1.20126849,
-0.2702342
],
[
0.69584812,
-0.54122491,
0.07886202
],
[
-1.40022228,
2.12784975,
0.61710703
],
[
0.52277271,
-0.92292339,
-1.25065556
],
[
-0.9413398,
0.8883105... | [
-42.95925768,
-29.98647252,
37.09542362,
-86.38993965,
34.73428101,
62.983331
] | matpes-20240214_1103777_8 | 0 | PBE | null | -4.657352 | [
0.3846750011,
1.3968128119,
0.8850696173,
2.6209135961,
1.6398835995,
1.2953490743,
1.5192657705,
1.1104836288,
1.2385241102,
1.1437980799,
0.9831227399,
0.7598800309,
2.4945729315
] | [
8.176772,
7.695397,
7.686834,
7.663503,
7.487257,
6.875867,
6.895266,
6.759194,
6.768509,
6.766104,
6.757745,
6.776213,
6.691341
] | [
0.000111,
0.011865,
0.004191,
-0.002895,
0.000691,
0.002078,
0.000171,
0.000192,
0.000277,
0.002864,
0.001649,
-0.001415,
0.000363
] | {
"original_mp_id": "mp-1103777",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.746342,
0.72327,
0.720749,
0.749591,
0.890218,
-0.627478,
-0.634444,
-0.413436,
-0.425088,
-0.420767,
-0.425065,
-0.473663,
-0.410228
] | {
"partial_charges": [
0.807519,
0.929805,
0.944487,
0.996747,
1.204083,
-0.765841,
-0.780668,
-0.540621,
-0.579885,
-0.524524,
-0.52917,
-0.648218,
-0.513714
],
"bond_order_sums": [
0.959686,
4.161413,
4.181765,
4.117744,
4.461202,
2.414... |
{
"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 14:40:33.396979+00:00",
"license": null
} | 3 | [
"Eu",
"Pd"
] | 2 | {
"Eu": 1,
"Pd": 2
} | {
"Eu": 1,
"Pd": 2
} | EuPd2 | AB2 | Eu-Pd | 62.407753 | 9.706667 | 20.802584 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.2758878115,
0,
0
],
[
1.7152448963,
2.5289221698,
0
],
[
1.1856460271,
-1.5758857999,
4.6774324879
... | -23.046909 | [
[
0.00544123,
-0.00719994,
0.04100094
],
[
-0.30664243,
-0.14885573,
0.32239131
],
[
0.3012012,
0.15605567,
-0.36339225
]
] | [
-0.55500133,
7.78222715,
-10.42327503,
-13.63377384,
2.77245674,
13.73840554
] | matpes-20240214_1063311_3 | 0 | PBE | null | -3.536808 | [
0.0419824154,
0.4691734914,
0.4971211747
] | [
15.821934,
10.589015,
10.589052
] | [
6.872856,
0.059261,
0.059196
] | {
"original_mp_id": "mp-1063311",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 110,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.172744,
0.086211,
0.086533
] | {
"partial_charges": [
0.787045,
-0.393767,
-0.393278
],
"bond_order_sums": [
2.872817,
3.15389,
3.148801
],
"spin_moments": [
7.012658,
-0.010728,
-0.010617
],
"dipoles": [
[
0.000089,
0.000283,
-0.000888
],
[
-0.032151,
0.0082... |
{
"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 14:41:06.211558+00:00",
"license": null
} | 2 | [
"Mn",
"Ni"
] | 2 | {
"Mn": 1,
"Ni": 1
} | {
"Mn": 1,
"Ni": 1
} | MnNi | AB | Mn-Ni | 25.536179 | 7.389103 | 12.76809 | {
"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": [
[
6.1310007995,
0,
0
],
[
-2.4598433257,
2.115008611,
0
],
[
1.7000450034,
0.2319234898,
1.9693023786
... | -13.671672 | [
[
0.21325368,
-0.68986028,
-0.13101182
],
[
-0.21325368,
0.68986028,
0.13101182
]
] | [
48.68289701,
124.48983265,
48.20677889,
-74.76152381,
48.82607948,
47.20400226
] | matpes-20240214_1221588_19 | 0 | PBE | null | -4.120811 | [
0.7338585933,
0.7338585933
] | [
12.572369,
16.427631
] | [
3.385215,
0.552619
] | {
"original_mp_id": "mp-1221588",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 391,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.060452,
0.060452
] | {
"partial_charges": [
0.134999,
-0.134999
],
"bond_order_sums": [
3.779921,
3.576811
],
"spin_moments": [
3.34424,
0.593592
],
"dipoles": [
[
0.028699,
-0.040504,
-0.02477
],
[
-0.024934,
0.032232,
0.019421
]
],
"rsquared_mom... |
{
"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 14:40:42.557449+00:00",
"license": null
} | 3 | [
"Al",
"Fe"
] | 2 | {
"Al": 1,
"Fe": 2
} | {
"Al": 1,
"Fe": 2
} | AlFe2 | AB2 | Al-Fe | 35.111668 | 6.558205 | 11.703889 | {
"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": [
[
4.7435342153,
0,
0
],
[
-0.7839133529,
4.2568086083,
0
],
[
-1.4307958651,
2.367702774,
1.7388627333
... | -20.471275 | [
[
0.17257144,
-0.43349957,
-0.65460563
],
[
0.12358103,
0.6484466,
0.30733528
],
[
-0.29615247,
-0.21494703,
0.34727035
]
] | [
-25.31938397,
86.78218815,
261.09984842,
20.74726935,
17.01527056,
111.83984146
] | matpes-20240214_985579_0 | 0 | PBE | null | -4.547626 | [
0.8038726951,
0.7281553669,
0.5044850911
] | [
1.436106,
14.837985,
14.72591
] | [
-0.080533,
1.993058,
2.027451
] | {
"original_mp_id": "mp-985579",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.657107,
0.331698,
0.325409
] | {
"partial_charges": [
0.650276,
-0.331708,
-0.318568
],
"bond_order_sums": [
3.260707,
4.169439,
4.133468
],
"spin_moments": [
-0.095027,
2.004012,
2.03099
],
"dipoles": [
[
0.007907,
-0.009901,
-0.01181
],
[
0.09678,
0.059604,... |
{
"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 14:40:19.220858+00:00",
"license": null
} | 4 | [
"Mg",
"Sr"
] | 2 | {
"Sr": 1,
"Mg": 3
} | {
"Sr": 1,
"Mg": 3
} | SrMg3 | AB3 | Mg-Sr | 125.391508 | 2.125939 | 31.347877 | {
"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": [
[
6.5557648689,
0,
0
],
[
-2.1499451288,
3.9928741532,
0
],
[
1.8942345193,
2.5873313551,
4.7902605171
... | -4.915131 | [
[
0.29314746,
-0.36487964,
0.06936554
],
[
-0.05338822,
-0.15826529,
0.02649206
],
[
0.32288232,
0.33143682,
-0.27223428
],
[
-0.56264156,
0.19170812,
0.17637669
]
] | [
5.33726508,
41.10349275,
17.62498973,
-43.28664601,
3.20991884,
30.2925538
] | matpes-20240214_1016283_0 | 0 | PBE | null | -1.214265 | [
0.4731639918,
0.1691154437,
0.5368564626,
0.6200211812
] | [
9.02709,
8.342202,
8.067748,
8.562959
] | [
-0.000013,
-0.000008,
-0.000035,
-0.0001
] | {
"original_mp_id": "mp-1016283",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 248,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.036531,
0.01463,
0.031008,
-0.009108
] | {
"partial_charges": [
0.407791,
-0.134116,
-0.173329,
-0.100346
],
"bond_order_sums": [
2.247747,
2.257991,
2.183025,
2.44715
],
"spin_moments": [
-0.000061,
0.000015,
-0.000025,
-0.000086
],
"dipoles": [
[
0.010654,
0.011691,
-0.01817... |
{
"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 14:41:05.143961+00:00",
"license": null
} | 2 | [
"Hg",
"Li"
] | 2 | {
"Li": 1,
"Hg": 1
} | {
"Li": 1,
"Hg": 1
} | LiHg | AB | Hg-Li | 36.033168 | 9.563781 | 18.016584 | {
"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": [
[
4.3040899251,
0,
0
],
[
-1.9630153762,
2.2076006245,
0
],
[
-0.1670860127,
-0.335301845,
3.7922818323
... | -2.716106 | [
[
0.10813266,
-0.03802797,
-0.15322999
],
[
-0.10813266,
0.03802797,
0.15322999
]
] | [
38.1782658,
37.44511472,
9.70805059,
23.33481717,
13.03390939,
-18.12770574
] | matpes-20240214_2012_18 | 0 | PBE | null | -1.204118 | [
0.1913588997,
0.1913588997
] | [
2.154505,
12.845495
] | [
0.000002,
0.000326
] | {
"original_mp_id": "mp-2012",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 876,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.051837,
0.051837
] | {
"partial_charges": [
0.679764,
-0.679764
],
"bond_order_sums": [
0.658178,
3.13129
],
"spin_moments": [
0.000087,
0.000241
],
"dipoles": [
[
0.000049,
-0.000671,
0.002663
],
[
-0.017104,
-0.002967,
0.05091
]
],
"rsquared_mom... |
{
"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 14:41:05.392386+00:00",
"license": null
} | 5 | [
"F",
"Na",
"V"
] | 3 | {
"Na": 1,
"V": 1,
"F": 3
} | {
"Na": 1,
"V": 1,
"F": 3
} | NaVF3 | ABC3 | F-Na-V | 75.54231 | 2.87797 | 15.108462 | {
"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": [
[
3.1567479926,
0,
0
],
[
-0.0001899233,
4.3791105996,
0
],
[
-1.0533584734,
-1.1853779394,
5.4646761684
... | -27.6603 | [
[
-0.04853084,
-0.15183792,
0.48793298
],
[
0.00395211,
-0.5313524,
-0.88511282
],
[
0.37099976,
0.75691877,
-0.83758916
],
[
-0.33191593,
-0.10529574,
-0.03612598
],
[
0.0054949,
0.0315673,
1.27089498
]
] | [
-21.48640636,
-110.91417118,
-71.65326423,
21.079143,
5.50332466,
-0.55161861
] | matpes-20240214_20572_6 | 0.3857 | PBE | null | -4.501111 | [
0.5133113961,
1.0323641297,
1.1883275841,
0.3500863663,
1.2712988392
] | [
6.100812,
9.474362,
7.797597,
7.814646,
7.812584
] | [
0.006096,
2.783278,
0.090178,
0.067091,
0.053323
] | {
"original_mp_id": "mp-20572",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 840,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.593444,
0.720286,
-0.438252,
-0.417108,
-0.458369
] | {
"partial_charges": [
0.877649,
1.191945,
-0.672861,
-0.705723,
-0.69101
],
"bond_order_sums": [
0.446793,
2.097619,
1.10104,
1.014709,
0.949138
],
"spin_moments": [
0.002279,
2.875764,
0.053994,
0.041607,
0.026324
],
"dipoles": [
[
0.... |
{
"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 14:41:30.317378+00:00",
"license": null
} | 5 | [
"N",
"V",
"Zn"
] | 3 | {
"V": 2,
"Zn": 1,
"N": 2
} | {
"V": 2,
"Zn": 1,
"N": 2
} | V2ZnN2 | AB2C2 | N-V-Zn | 68.335327 | 4.745894 | 13.667065 | {
"crystal_system": "Tetragonal",
"symbol": "P-4m2",
"number": 115,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.741655,
0,
0
],
[
0,
3.741655,
0
],
[
0,
0,
4.881101
]
],
"pbc": [
true,
tr... | -33.968803 | [
[
0,
0,
-0.264096
],
[
0,
0,
0.264096
],
[
0,
0,
0
],
[
0,
0,
0.02444501
],
[
0,
0,
-0.02444501
]
] | [
-6.16316156,
-6.16316156,
-1.04475652,
0,
0,
0
] | matpes-20240214_1428720_0 | 0 | PBE | null | -4.09641 | [
0.264096,
0.264096,
0,
0.02444501,
0.02444501
] | [
10.007803,
9.962486,
11.329377,
6.350166,
6.35017
] | [
0.003569,
0.003556,
0.000606,
0.000476,
0.000476
] | {
"original_mp_id": "mp-1428720",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.707328,
0.707321,
0.413793,
-0.914227,
-0.914215
] | {
"partial_charges": [
0.751122,
0.751124,
0.431497,
-0.966886,
-0.966858
],
"bond_order_sums": [
3.738894,
3.7389,
2.744634,
3.261252,
3.26121
],
"spin_moments": [
0.003796,
0.003796,
0.000564,
0.000264,
0.000264
],
"dipoles": [
[
-0.0... |
{
"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 14:41:11.584738+00:00",
"license": null
} | 3 | [
"Cr",
"O"
] | 2 | {
"Cr": 1,
"O": 2
} | {
"Cr": 1,
"O": 2
} | CrO2 | AB2 | Cr-O | 34.807648 | 4.007074 | 11.602549 | {
"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": [
[
2.9732686344,
0,
0
],
[
-1.3667566763,
2.719444008,
0
],
[
-0.3812790288,
0.3044090315,
4.3048736538
... | -23.979123 | [
[
-0.70808566,
-0.89544159,
0.25642091
],
[
1.7634068,
0.04659496,
-0.25595924
],
[
-1.05532114,
0.84884663,
-0.00046167
]
] | [
-78.49020031,
-47.23439357,
37.01219546,
-38.33086851,
125.41825478,
29.35333198
] | matpes-20240214_1009555_28 | 0 | PBE | null | -5.146367 | [
1.1700224896,
1.7824953759,
1.3543424689
] | [
10.173768,
6.902199,
6.924033
] | [
2.040401,
-0.029692,
-0.010326
] | {
"original_mp_id": "mp-1009555",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 23,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.050499,
-0.518532,
-0.531967
] | {
"partial_charges": [
1.604357,
-0.790295,
-0.814062
],
"bond_order_sums": [
2.999884,
1.899958,
1.959486
],
"spin_moments": [
2.068519,
-0.043209,
-0.024926
],
"dipoles": [
[
0.009281,
0.01766,
-0.005647
],
[
0.006981,
-0.0264... |
{
"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 14:41:29.942693+00:00",
"license": null
} | 8 | [
"C",
"Co",
"Sm"
] | 3 | {
"Sm": 2,
"Co": 2,
"C": 4
} | {
"Sm": 1,
"Co": 1,
"C": 2
} | SmCoC2 | ABC2 | C-Co-Sm | 100.266495 | 7.727965 | 12.533312 | {
"crystal_system": "Monoclinic",
"symbol": "Cc",
"number": 9,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.58914495,
-2.6445628,
0.52376473
],
[
-2.58914495,
2.6445628,
0.52376473
],
[
0.00964921,
0,
-7.3237... | -71.233495 | [
[
-0.09826205,
0.06645618,
0.03171223
],
[
-0.09826205,
-0.06645618,
0.03171223
],
[
-0.05305154,
-0.0395768,
0.0301435
],
[
-0.05305154,
0.0395768,
0.0301435
],
[
0.01926895,
-0.02573398,
-0.16682478
],
[
0.01926895,
0.02573398... | [
32.64305747,
29.73749594,
21.3563771,
0,
2.41920551,
0
] | mp-1079121 | 0 | PBE | -0.239503 | -6.106986 | [
0.1227905528,
0.1227905528,
0.072728396,
0.072728396,
0.1698941947,
0.1698941947,
0.1687317668,
0.1687317668
] | [
14.53769,
14.53769,
8.850562,
8.850562,
4.830936,
4.830936,
4.780811,
4.780811
] | [
-5.486849,
-5.486849,
0.449166,
0.449166,
-0.008807,
-0.008807,
-0.013801,
-0.013801
] | {
"original_mp_id": "mp-1079121",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.622868,
0.622867,
0.250096,
0.250096,
-0.436266,
-0.436266,
-0.436698,
-0.436698
] | {
"partial_charges": [
1.382711,
1.38271,
-0.146488,
-0.146488,
-0.633426,
-0.633426,
-0.602796,
-0.602795
],
"bond_order_sums": [
2.724382,
2.724382,
4.415265,
4.415264,
4.449599,
4.449599,
4.413517,
4.413517
],
"spin_moments": [
-5.578329,
... |
{
"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 14:40:21.925199+00:00",
"license": null
} | 4 | [
"Cu",
"Nb"
] | 2 | {
"Nb": 3,
"Cu": 1
} | {
"Nb": 3,
"Cu": 1
} | Nb3Cu | AB3 | Cu-Nb | 69.186749 | 8.214646 | 17.296687 | {
"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": [
[
2.8256123534,
0,
0
],
[
-1.0690154528,
14.1431021281,
0
],
[
-1.5528431309,
2.7858103765,
1.731273444
... | -31.395576 | [
[
0.2505324,
-1.61144739,
1.64195902
],
[
0.06374601,
1.48700539,
-1.50867637
],
[
0.14707823,
-0.66568897,
-0.36124476
],
[
-0.46135664,
0.79013096,
0.22796211
]
] | [
14.95653742,
234.03373041,
61.06894433,
-177.50012682,
-0.42621119,
78.63765957
] | matpes-20240214_1186214_0 | 0 | PBE | null | -5.888416 | [
2.3142079849,
2.1192812397,
0.7715384547,
0.9429335113
] | [
10.676523,
11.050565,
10.634111,
17.638801
] | [
0.000218,
0.000112,
0.000106,
0.000173
] | {
"original_mp_id": "mp-1186214",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1000,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.016519,
-0.04341,
0.03263,
-0.005739
] | {
"partial_charges": [
0.155139,
-0.096616,
0.160295,
-0.218818
],
"bond_order_sums": [
5.024709,
5.38784,
4.866716,
3.539778
],
"spin_moments": [
0.000238,
0.000129,
0.000105,
0.000136
],
"dipoles": [
[
0.016868,
-0.048965,
0.130738
... |
{
"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 14:42:35.663343+00:00",
"license": null
} | 3 | [
"In",
"Mn",
"Pr"
] | 3 | {
"Pr": 1,
"Mn": 1,
"In": 1
} | {
"Pr": 1,
"Mn": 1,
"In": 1
} | PrMnIn | ABC | In-Mn-Pr | 74.833992 | 6.893514 | 24.944664 | {
"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": [
[
3.5267556931,
0,
0
],
[
-1.828493173,
3.0592399004,
0
],
[
-0.4312743452,
1.2595567289,
6.9360146557
... | -16.262044 | [
[
-0.03705172,
-0.08321613,
0.16656946
],
[
-0.17079076,
0.15511278,
-0.28526919
],
[
0.20784248,
-0.07189665,
0.11869973
]
] | [
-26.49744843,
-16.16634226,
12.66643381,
19.39960777,
3.96017709,
-15.51756652
] | matpes-20240214_1219898_2 | 0 | PBE | null | -2.930774 | [
0.1898503075,
0.3668895869,
0.2499144867
] | [
12.4129,
13.177067,
13.410033
] | [
-2.739997,
3.602751,
-0.080693
] | {
"original_mp_id": "mp-1219898",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 121,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.128076,
-0.006975,
-0.121101
] | {
"partial_charges": [
0.305046,
-0.171844,
-0.133202
],
"bond_order_sums": [
3.340763,
3.101548,
3.129991
],
"spin_moments": [
-2.872861,
3.618879,
0.036046
],
"dipoles": [
[
0.016627,
-0.010759,
-0.055998
],
[
-0.009438,
-0.01... |
{
"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 14:42:47.216110+00:00",
"license": null
} | 3 | [
"Cu",
"Ge",
"Tb"
] | 3 | {
"Tb": 1,
"Cu": 1,
"Ge": 1
} | {
"Tb": 1,
"Cu": 1,
"Ge": 1
} | TbCuGe | ABC | Cu-Ge-Tb | 63.78706 | 7.682497 | 21.262353 | {
"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": [
[
4.1192178235,
0,
0
],
[
0.9463145267,
4.3447390402,
0
],
[
0.6228068555,
1.6383847555,
3.5641348879
... | -18.9329 | [
[
0.35894307,
-0.31238469,
-0.06489678
],
[
-0.71676572,
0.31000637,
-0.16591009
],
[
0.35782265,
0.00237833,
0.23080687
]
] | [
110.84409717,
113.7956454,
123.29132708,
70.09776562,
-17.9172089,
-66.96322466
] | matpes-20240214_1217567_14 | 0 | PBE | null | -3.819779 | [
0.480245681,
0.7983628278,
0.4258104232
] | [
17.595712,
17.481106,
14.92318
] | [
5.82711,
0.020579,
0.013805
] | {
"original_mp_id": "mp-1217567",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 29,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.435261,
0.194951,
-0.630213
] | {
"partial_charges": [
1.187519,
-0.227263,
-0.960256
],
"bond_order_sums": [
2.722093,
3.418715,
4.193426
],
"spin_moments": [
5.85956,
0.003397,
-0.001463
],
"dipoles": [
[
0.012566,
-0.026906,
0.007595
],
[
-0.085243,
0.09027... |
{
"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 14:41:26.254573+00:00",
"license": null
} | 5 | [
"C",
"Ga",
"Pr"
] | 3 | {
"Pr": 3,
"Ga": 1,
"C": 1
} | {
"Pr": 3,
"Ga": 1,
"C": 1
} | Pr3GaC | ABC3 | C-Ga-Pr | 169.791538 | 4.93352 | 33.958308 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.537393,
0,
0
],
[
0,
5.537393,
0
],
[
0,
0,
5.537393
]
],
"pbc": [
true,
tr... | -22.447035 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-2.30965918,
0.08861976,
-5.94109042,
0,
0,
0
] | mp-8368 | 0 | PBE | 1.214293 | -2.920893 | [
0,
0,
0,
0,
0
] | [
11.963359,
11.964174,
11.996,
14.593102,
5.483364
] | [
-2.32267,
2.435063,
2.493183,
0.093272,
-0.269298
] | {
"original_mp_id": "mp-8368",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.477756,
0.473994,
0.464233,
-1.176794,
-0.239189
] | {
"partial_charges": [
0.980358,
0.972295,
0.953426,
-1.628303,
-1.277776
],
"bond_order_sums": [
2.743566,
2.752975,
2.770056,
5.057841,
1.259601
],
"spin_moments": [
-2.578574,
2.521632,
2.544376,
0.020047,
-0.077932
],
"dipoles": [
[
... |
{
"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 14:41:55.465922+00:00",
"license": null
} | 40 | [
"N",
"O",
"Sn"
] | 3 | {
"Sn": 16,
"N": 16,
"O": 8
} | {
"Sn": 2,
"N": 2,
"O": 1
} | Sn2N2O | AB2C2 | N-O-Sn | 535.040887 | 6.987581 | 13.376022 | {
"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": [
[
8.848094,
0,
0
],
[
-2.95334,
8.348395,
0
],
[
-2.927157,
-4.175885,
7.243263
]
],
"pbc":... | -125.379098 | [
[
0.12962363,
-1.05019009,
5.28890989
],
[
0.95559394,
2.34232682,
1.28460342
],
[
10.16301081,
18.8763166,
50.52122385
],
[
1.34678349,
-10.21971606,
-2.48896904
],
[
7.31987446,
6.50133556,
-19.31521143
],
[
7.00436176,
0.0753... | [
581.8977738,
539.62883279,
1205.78132246,
198.30964704,
146.35318414,
-168.25251388
] | matpes-20240214_851809_0 | 0 | PBE | null | -1.303019 | [
5.3937249962,
2.8372276357,
54.8816561012,
10.6043099256,
21.6546835294,
8.000300711,
2.118101652,
48.2445091749,
4.7742889449,
2.1651890484,
26.0553081769,
5.7326413119,
11.8809464719,
67.3785342884,
7.764854307,
2.7218805233,
61.1629876896,
12.3286606149,
3.4503793656,
2.8217... | [
11.556599,
12.990713,
12.36891,
12.291299,
11.962971,
13.04772,
12.342138,
12.166182,
12.752569,
12.749349,
11.930139,
13.088904,
11.805638,
12.172813,
12.293834,
12.831542,
4.757581,
6.362998,
6.426508,
5.697071,
5.915941,
6.19871,
5.961629,
6.303547,
6.349469,
5.8... | [
-0.000162,
0.00055,
-0.000087,
-0.00003,
0.000017,
-0.000265,
-0.000305,
0.00001,
0.000097,
0.000303,
-0.000127,
-0.000075,
-0.000081,
-0.000169,
-0.000003,
-0.000146,
0.00214,
-0.000072,
-0.000247,
0.001592,
0.000547,
0.000771,
0.000155,
-0.000104,
0.000231,
0.0074... | {
"original_mp_id": "mp-851809",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.096645,
0.403065,
0.971485,
0.845854,
0.925733,
0.435333,
0.700079,
1.100814,
0.520978,
0.520248,
0.977021,
0.409857,
0.89955,
0.851827,
0.800618,
0.47622,
-0.347548,
-0.676188,
-0.588928,
-0.305794,
-0.552321,
-0.634375,
-0.367472,
-0.588599,
-0.550544,
-0.345355... | {
"partial_charges": [
1.701301,
0.481331,
1.158197,
1.215202,
1.488459,
0.544694,
1.18427,
1.291416,
0.86096,
0.640601,
1.464565,
0.576604,
1.458947,
1.168295,
1.161264,
0.656819,
-0.224413,
-0.862129,
-1.065482,
-0.442977,
-0.58559,... |
{
"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 14:41:02.884777+00:00",
"license": null
} | 8 | [
"Fe",
"Ni",
"P"
] | 3 | {
"Fe": 3,
"Ni": 1,
"P": 4
} | {
"Fe": 3,
"Ni": 1,
"P": 4
} | Fe3NiP4 | AB3C4 | Fe-Ni-P | 98.930922 | 5.876764 | 12.366365 | {
"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": [
[
2.5819943725,
0,
0
],
[
0.1316409569,
3.4777926522,
0
],
[
-0.7346280629,
0.8773013574,
11.0172467926
... | -52.552629 | [
[
0.25261481,
1.0214855,
-0.2964377
],
[
0.02475446,
-0.21082043,
-0.28910574
],
[
-0.29400873,
-0.08819208,
-0.07390856
],
[
-0.27604934,
0.59013561,
-1.78183062
],
[
-0.00400287,
0.10163658,
1.01139997
],
[
0.1481051,
0.138524... | [
33.33040277,
-125.23198454,
92.36500899,
5.43518268,
-40.47772556,
0.2190659
] | matpes-20240214_1224771_9 | 0 | PBE | null | -4.350277 | [
1.0932164374,
0.3586644196,
0.3157236949,
1.8972041626,
1.0165018036,
0.2864308954,
3.3248050304,
1.6547291483
] | [
13.654084,
13.717582,
13.65012,
15.913582,
5.284338,
5.304094,
5.211937,
5.264264
] | [
-0.001652,
0.001364,
-0.00078,
0.000071,
0.000357,
0.000192,
-0.000193,
-0.000011
] | {
"original_mp_id": "mp-1224771",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 587,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.433726,
0.458713,
0.461485,
0.457259,
-0.48212,
-0.430811,
-0.587045,
-0.311207
] | {
"partial_charges": [
0.188794,
0.15984,
0.15976,
0.221568,
-0.16921,
-0.202888,
-0.267183,
-0.090681
],
"bond_order_sums": [
3.909811,
4.130774,
3.841081,
3.669643,
4.709092,
4.29175,
4.840169,
4.169307
],
"spin_moments": [
-0.001548,
0... |
{
"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 14:42:43.619343+00:00",
"license": null
} | 32 | [
"Bi",
"Na",
"O",
"Te"
] | 4 | {
"Na": 4,
"Bi": 4,
"Te": 4,
"O": 20
} | {
"Na": 1,
"Bi": 1,
"Te": 1,
"O": 5
} | NaBiTeO5 | ABCD5 | Bi-Na-O-Te | 445.175965 | 6.558471 | 13.911749 | {
"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": [
[
-0.030734,
0,
6.3574
],
[
7.074445,
0,
-2.16481
],
[
0,
9.912946,
0
]
],
"pbc": [
t... | -174.17902 | [
[
-0.09255838,
0.00315623,
-0.00064081
],
[
0.09255838,
0.00315623,
0.00064081
],
[
0.09255838,
-0.00315623,
0.00064081
],
[
-0.09255838,
-0.00315623,
-0.00064081
],
[
0.04949519,
-0.02392601,
0.00199302
],
[
-0.04949519,
-0.023... | [
-1.25630632,
-4.18213987,
-2.47201896,
0,
-2.22882942,
0
] | mp-1221124 | 2.2484 | PBE | -1.306426 | -4.199962 | [
0.0926143949,
0.0926143949,
0.0926143949,
0.0926143949,
0.0550109072,
0.0550109072,
0.0550109072,
0.0550109072,
0,
0,
0,
0,
0.0573769513,
0.0573769513,
0.0573769513,
0.0573769513,
0.0640745456,
0.0640745456,
0.0640745456,
0.0640745456,
0.0407481621,
0.0407481621,
0.040748... | [
6.121548,
6.121548,
6.121548,
6.121548,
3.149242,
3.149242,
3.149242,
3.149242,
3.004363,
3.004363,
2.992354,
2.992354,
7.129083,
7.129083,
7.129104,
7.129104,
7.167582,
7.167582,
7.167582,
7.167582,
7.14396,
7.14396,
7.14396,
7.14396,
7.138388,
7.138388,
7.138388... | [
0,
0,
0,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1221124",
"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,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:33.092183+00:00",
"license": null
} | 10 | [
"Ba",
"O",
"Sr",
"W"
] | 4 | {
"Ba": 2,
"Sr": 1,
"W": 1,
"O": 6
} | {
"Ba": 2,
"Sr": 1,
"W": 1,
"O": 6
} | Ba2SrWO6 | ABC2D6 | Ba-O-Sr-W | 165.225276 | 6.453307 | 16.522528 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.062137,
5.29368,
0
],
[
-3.062137,
5.29368,
0
],
[
0,
3.555919,
5.096408
]
],
"pbc": [
... | -78.348627 | [
[
0,
-0.00823637,
-0.03148667
],
[
0,
0.00823637,
0.03148667
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.28565536,
-0.17385193,
-0.22842128
],
[
0.28565536,
0.17385193,
0.22842128
],
[
-0.28565536,
0.17385193,
0.2284212... | [
-26.53534947,
-27.89165979,
-27.70020078,
-0.66771658,
0,
0
] | mp-18764 | 2.7746 | PBE | -2.755269 | -6.174837 | [
0.0325460931,
0.0325460931,
0,
0,
0.4049688376,
0.4049688376,
0.4049688376,
0.4049688376,
0.4088092925,
0.4088092925
] | [
8.437253,
8.437248,
8.441133,
11.115695,
7.262749,
7.262749,
7.262754,
7.262754,
7.258832,
7.258832
] | [
0.000001,
0.000001,
0.000002,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-18764",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.864046,
0.864055,
0.918658,
1.650754,
-0.720002,
-0.720002,
-0.720002,
-0.720002,
-0.708753,
-0.708753
] | {
"partial_charges": [
1.434867,
1.434879,
1.47557,
2.548894,
-1.151397,
-1.151397,
-1.151397,
-1.151397,
-1.144311,
-1.144311
],
"bond_order_sums": [
1.697535,
1.697531,
1.89674,
4.740387,
1.884646,
1.884646,
1.884646,
1.884646,
1.865013... |
{
"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 14:42:00.804670+00:00",
"license": null
} | 126 | [
"C",
"Sr"
] | 2 | {
"Sr": 18,
"C": 108
} | {
"Sr": 1,
"C": 6
} | SrC6 | AB6 | C-Sr | 2,235.810997 | 2.134757 | 17.744532 | {
"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": [
[
8.5873860288,
0,
0
],
[
-1.4593153049,
9.1833254758,
0
],
[
1.3781152939,
2.398363813,
28.351374907
... | -952.564736 | [
[
0.15263711,
-0.68272366,
0.42809858
],
[
-0.19451048,
-0.11537072,
-0.17670679
],
[
-0.25131909,
0.20503443,
-0.03246478
],
[
-0.09487143,
0.2831072,
-1.01694003
],
[
0.20986048,
0.58167137,
-1.41957638
],
[
0.43294271,
0.3541... | [
-20.85559809,
-38.92449972,
81.36110474,
-19.2039559,
-7.25645053,
190.79294521
] | matpes-20240214_1208630_5 | 0 | PBE | null | -6.473589 | [
0.8201695419,
0.2870017761,
0.3259668149,
1.0598666423,
1.5484121229,
1.4630795677,
0.94986376,
0.901457834,
0.8693289103,
0.4056851625,
0.4078396516,
0.4327259827,
0.6376331452,
0.606777814,
0.3929476842,
0.5610354882,
0.4450777823,
0.6866203412,
1.073752256,
1.2665888927,
2... | [
9.04937,
8.95885,
9.044107,
9.413462,
9.517836,
9.484638,
8.862311,
8.893672,
8.89148,
9.346074,
9.25194,
9.280554,
9.010478,
9.031046,
9.017422,
8.924307,
8.917417,
8.928227,
4.011737,
4.022465,
4.036235,
4.072072,
4.092627,
4.088484,
4.291347,
4.305617,
4.318813... | [
0.007089,
0.004529,
0.00581,
0.004899,
0.007066,
0.002472,
0.299877,
0.346486,
0.346642,
0.006123,
0.00756,
0.003838,
0.001407,
0.00169,
0.002531,
0.006291,
0.003376,
0.004327,
0.000635,
0.000361,
0.000289,
0.000408,
0.000212,
0.000423,
0.000378,
0.000791,
0.00058... | {
"original_mp_id": "mp-1208630",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 575,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.381924,
0.454691,
0.449064,
0.331457,
0.313749,
0.320168,
0.563087,
0.527081,
0.517774,
0.344321,
0.354445,
0.351954,
0.490919,
0.469617,
0.480629,
0.500192,
0.506264,
0.489652,
-0.016304,
-0.007048,
-0.015087,
-0.020549,
-0.049129,
-0.042402,
-0.101489,
-0.100271... | {
"partial_charges": [
0.535288,
0.560133,
0.598066,
0.236066,
0.214516,
0.229318,
0.764962,
0.757734,
0.746591,
0.466815,
0.466357,
0.485719,
0.567848,
0.563889,
0.551197,
0.574309,
0.576285,
0.557343,
0.011979,
0.015037,
0.034507,
... |
{
"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 14:40:45.466479+00:00",
"license": null
} | 4 | [
"Ag",
"Ca",
"Sm"
] | 3 | {
"Ca": 1,
"Sm": 1,
"Ag": 2
} | {
"Ca": 1,
"Sm": 1,
"Ag": 2
} | CaSmAg2 | ABC2 | Ag-Ca-Sm | 107.82916 | 6.254973 | 26.95729 | {
"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": [
[
5.3387478473,
0,
0
],
[
-2.333335913,
2.7560866755,
0
],
[
-0.0557293967,
-0.9392422887,
7.3283118071
... | -17.518985 | [
[
-0.04887313,
-0.02205505,
0.07576135
],
[
-0.54381817,
-0.55562424,
-0.63344651
],
[
0.21988382,
0.53716767,
0.73561604
],
[
0.37280747,
0.04051162,
-0.17793088
]
] | [
8.04279191,
2.34004895,
11.58450371,
22.24820434,
1.28965475,
-12.45844782
] | matpes-20240214_1183560_0 | 0 | PBE | null | -2.524797 | [
0.0928158942,
1.0028514243,
0.9370319943,
0.4150734864
] | [
8.743517,
14.887203,
12.212299,
12.156981
] | [
0.042173,
5.845392,
0.174712,
0.14342
] | {
"original_mp_id": "mp-1183560",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 337,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.011597,
-0.021871,
-0.00067,
0.010944
] | {
"partial_charges": [
0.827468,
0.940568,
-0.908438,
-0.859597
],
"bond_order_sums": [
1.647413,
2.710699,
2.713718,
2.436371
],
"spin_moments": [
0.016735,
6.108496,
0.043575,
0.036891
],
"dipoles": [
[
-0.010564,
-0.012703,
0.017222
... |
{
"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 14:40:25.602751+00:00",
"license": null
} | 2 | [
"Cl",
"Tl"
] | 2 | {
"Tl": 1,
"Cl": 1
} | {
"Tl": 1,
"Cl": 1
} | TlCl | AB | Cl-Tl | 76.141753 | 5.230475 | 38.070877 | {
"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": [
[
5.2684238257,
0,
0
],
[
1.3959013007,
3.5691892811,
0
],
[
0.8811613766,
-0.6433335704,
4.0492313234
... | -5.658699 | [
[
0.17314623,
0.12853154,
-0.13766055
],
[
-0.17314623,
-0.12853154,
0.13766055
]
] | [
-23.32265231,
12.41938734,
6.40185751,
10.51858878,
-5.54189161,
9.08853966
] | matpes-20240214_569639_25 | 1.671 | PBE | null | -2.610506 | [
0.2558327594,
0.2558327594
] | null | null | {
"original_mp_id": "mp-569639",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 89,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"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 14:40:42.382004+00:00",
"license": null
} | 6 | [
"Fe",
"Y"
] | 2 | {
"Y": 1,
"Fe": 5
} | {
"Y": 1,
"Fe": 5
} | YFe5 | AB5 | Fe-Y | 108.585597 | 5.62962 | 18.0976 | {
"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": [
[
2.9457947532,
0,
0
],
[
0.5584532952,
4.8678073488,
0
],
[
-0.9715040725,
-1.1403947356,
7.5724490228
... | -42.168751 | [
[
0.399726,
-0.38892598,
-0.12822293
],
[
-0.58948369,
0.01555873,
-0.95134077
],
[
-0.6835202,
0.428555,
0.95960882
],
[
-0.36219439,
0.31342455,
0.65256828
],
[
0.910375,
-0.74288103,
-0.36691988
],
[
0.32509728,
0.37426873,
... | [
-43.42257736,
-5.26848921,
-0.36613274,
41.5390723,
-18.05507818,
-83.42822682
] | matpes-20240214_11385_9 | 0 | PBE | null | -3.897131 | [
0.5722634121,
1.1192776043,
1.2536779248,
0.8094844562,
1.2309691563,
0.5227041862
] | [
9.915839,
14.574892,
14.031633,
13.954853,
14.117978,
14.404806
] | [
-0.153066,
-0.494882,
1.797932,
2.819235,
1.81755,
2.413868
] | {
"original_mp_id": "mp-11385",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 469,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.135648,
-0.116149,
-0.006993,
0.058294,
-0.023421,
-0.047379
] | {
"partial_charges": [
0.651256,
-0.443227,
0.074497,
0.01041,
0.023621,
-0.316556
],
"bond_order_sums": [
3.305251,
4.70619,
4.20329,
3.415479,
4.189655,
3.790902
],
"spin_moments": [
-0.196066,
-0.491518,
1.785965,
2.817174,
1.836027,
2... |
{
"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 14:40:20.784717+00:00",
"license": null
} | 3 | [
"As",
"Ru",
"Ta"
] | 3 | {
"Ta": 1,
"As": 1,
"Ru": 1
} | {
"Ta": 1,
"As": 1,
"Ru": 1
} | TaAsRu | ABC | As-Ru-Ta | 58.591514 | 10.116003 | 19.530505 | {
"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": [
[
4.7653498264,
0,
0
],
[
0.0158118718,
4.1379406803,
0
],
[
1.6540515983,
1.2022554845,
2.9713627074
... | -24.38261 | [
[
0.14355718,
0.67620067,
-0.49452784
],
[
-0.14869642,
-0.2360462,
0.71961792
],
[
0.00513924,
-0.44015447,
-0.22509009
]
] | [
-8.25737803,
2.05220989,
-22.01785316,
26.58187612,
42.99037848,
-20.68983962
] | matpes-20240214_1100407_110 | 0 | PBE | null | -5.808824 | [
0.8499492894,
0.7718020372,
0.4943965189
] | [
9.825236,
5.676597,
14.498166
] | [
0.000075,
0.000032,
0.000171
] | {
"original_mp_id": "mp-1100407",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 886,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.40868,
-0.65562,
0.24694
] | {
"partial_charges": [
0.576549,
-0.360031,
-0.216518
],
"bond_order_sums": [
4.438493,
5.464357,
4.923615
],
"spin_moments": [
0.000037,
0.000061,
0.000179
],
"dipoles": [
[
-0.047286,
0.015565,
-0.010821
],
[
0.018834,
-0.0521... |
{
"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 14:40:35.843666+00:00",
"license": null
} | 4 | [
"As",
"Ge",
"Zn"
] | 3 | {
"Zn": 1,
"Ge": 1,
"As": 2
} | {
"Zn": 1,
"Ge": 1,
"As": 2
} | ZnGeAs2 | ABC2 | As-Ge-Zn | 168.162142 | 2.842829 | 42.040536 | {
"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": [
[
12.2493380214,
0,
0
],
[
-0.0777961003,
4.4079958243,
0
],
[
-1.2278552415,
-1.4832914907,
3.1144003331... | -13.994303 | [
[
-0.00782249,
-0.39874709,
-0.46905555
],
[
-0.14401079,
-0.79517395,
-0.93497713
],
[
-0.51465677,
0.608759,
0.49137804
],
[
0.66649005,
0.58516204,
0.91265464
]
] | [
15.979684,
-17.53717377,
2.22012635,
-17.8524667,
6.20935052,
6.91978584
] | matpes-20240214_1215450_6 | 0 | PBE | null | -2.450336 | [
0.6156894851,
1.2358086227,
0.9364355232,
1.2726201679
] | [
11.504401,
13.701541,
5.531775,
5.262283
] | [
0.000163,
-0.000507,
0.00042,
-0.001165
] | {
"original_mp_id": "mp-1215450",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 321,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.352441,
-0.005442,
-0.290796,
-0.056202
] | {
"partial_charges": [
0.415103,
0.171897,
-0.419768,
-0.167232
],
"bond_order_sums": [
2.574112,
3.446195,
3.365892,
2.645603
],
"spin_moments": [
0.000183,
-0.000455,
0.000534,
-0.00135
],
"dipoles": [
[
-0.035946,
0.02768,
0.00141
... |
{
"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 14:41:23.928965+00:00",
"license": null
} | 5 | [
"B",
"Pd",
"Sm"
] | 3 | {
"Sm": 1,
"B": 1,
"Pd": 3
} | {
"Sm": 1,
"B": 1,
"Pd": 3
} | SmBPd3 | ABC3 | B-Pd-Sm | 84.600368 | 9.429917 | 16.920074 | {
"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": [
[
4.69770932,
0,
0
],
[
0.126083472,
10.4538832406,
0
],
[
2.5759921087,
-0.7435318662,
1.7226952965
... | -31.451716 | [
[
-0.20311437,
-0.64226393,
-0.15318902
],
[
0.19742395,
1.31324911,
-0.25253332
],
[
0.18860501,
0.6201214,
0.19444133
],
[
-0.29067565,
-0.45413413,
-0.19092318
],
[
0.10776106,
-0.83697245,
0.40220419
]
] | [
26.73557774,
15.26485906,
36.42733932,
-62.36399961,
-17.63659812,
14.88008964
] | matpes-20240214_3428_19 | 0 | PBE | null | -3.947578 | [
0.6908149383,
1.351803432,
0.6767051288,
0.5719980788,
0.9348280797
] | [
15.17506,
2.675813,
10.475758,
10.440114,
10.233254
] | [
5.974595,
0.008934,
0.065278,
0.049851,
0.006738
] | {
"original_mp_id": "mp-3428",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 519,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.204711,
-0.831294,
0.098454,
0.325743,
0.611808
] | {
"partial_charges": [
0.40253,
-0.306485,
-0.313545,
-0.119209,
0.336709
],
"bond_order_sums": [
3.691009,
3.790563,
3.131468,
3.132668,
3.897635
],
"spin_moments": [
6.095945,
0.002335,
0.001858,
0.003298,
0.001959
],
"dipoles": [
[
-... |
{
"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 14:40:53.363831+00:00",
"license": null
} | 12 | [
"F",
"Hg",
"O"
] | 3 | {
"Hg": 4,
"O": 4,
"F": 4
} | {
"Hg": 1,
"O": 1,
"F": 1
} | HgOF | ABC | F-Hg-O | 227.978139 | 6.863864 | 18.998178 | {
"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": [
[
7.5304456651,
0,
0
],
[
2.4525937343,
2.9525246052,
0
],
[
-1.3160404031,
0.2333267488,
10.2536620501
... | -33.572305 | [
[
-0.34026133,
0.70281112,
0.01501952
],
[
-0.2354405,
0.04745639,
0.04757375
],
[
1.01648262,
0.49134883,
1.50258024
],
[
-1.05819624,
-1.53086722,
-0.30536109
],
[
-2.18190412,
-1.31234301,
0.07694552
],
[
0.89962009,
-1.19231... | [
76.25068711,
11.77374005,
26.07774211,
27.73655035,
-8.02710711,
-10.3822998
] | matpes-20240214_1102974_5 | 0 | PBE | null | -2.132567 | [
0.7809909276,
0.2448419892,
1.8794701294,
1.8858894779,
2.5473261232,
1.6495206934,
0.3893638797,
2.5934470953,
1.9097614882,
1.1980239942,
1.8982670161,
0.5642599175
] | [
11.039637,
10.943175,
10.958288,
10.926563,
6.008287,
6.770797,
6.867988,
5.985655,
7.62474,
7.603591,
7.627439,
7.643839
] | [
0.000497,
0.001479,
0.008373,
0.000492,
0.973502,
0.00892,
0.000319,
0.970014,
0.004643,
0.015803,
-0.000008,
0.003793
] | {
"original_mp_id": "mp-1102974",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 62,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.552369,
0.589264,
0.626392,
0.562747,
-0.003499,
-0.44362,
-0.467873,
0.003955,
-0.365669,
-0.350391,
-0.34007,
-0.363605
] | {
"partial_charges": [
0.7956,
0.852195,
0.852952,
0.8056,
0.014205,
-0.643949,
-0.742933,
0.026276,
-0.502851,
-0.484016,
-0.463193,
-0.509886
],
"bond_order_sums": [
2.332152,
2.336234,
2.107325,
2.521432,
2.105618,
2.027725,
2.284285,
... |
{
"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 14:40:30.940639+00:00",
"license": null
} | 3 | [
"Ni",
"O"
] | 2 | {
"Ni": 1,
"O": 2
} | {
"Ni": 1,
"O": 2
} | NiO2 | AB2 | Ni-O | 28.839798 | 5.221879 | 9.613266 | {
"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": [
[
2.9529924183,
0,
0
],
[
-0.6294494882,
3.9029090411,
0
],
[
1.4400543779,
0.3356496605,
2.5023119394
... | -15.521608 | [
[
0.57452273,
0.60290867,
-0.1024575
],
[
-0.52879564,
-0.55842171,
0.71492695
],
[
-0.0457271,
-0.04448696,
-0.61246945
]
] | [
26.69324387,
-85.72985085,
53.9285448,
20.47967152,
1.42592933,
3.69677862
] | matpes-20240214_634706_19 | 0 | PBE | null | -4.04789 | [
0.8390904427,
1.0500381797,
0.6157831473
] | [
14.893885,
6.538712,
6.567402
] | [
1.328348,
0.179957,
0.234035
] | {
"original_mp_id": "mp-634706",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 533,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.557803,
-0.267053,
-0.290749
] | {
"partial_charges": [
0.673279,
-0.350388,
-0.32289
],
"bond_order_sums": [
2.635604,
2.177983,
2.501289
],
"spin_moments": [
1.384876,
0.155462,
0.202002
],
"dipoles": [
[
0.008932,
-0.002284,
0.000405
],
[
-0.028562,
0.159005... |
{
"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 14:40:52.696894+00:00",
"license": null
} | 5 | [
"O",
"Te",
"Y"
] | 3 | {
"Y": 2,
"Te": 1,
"O": 2
} | {
"Y": 2,
"Te": 1,
"O": 2
} | Y2TeO2 | AB2C2 | O-Te-Y | 95.895922 | 5.842619 | 19.179184 | {
"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": [
[
6.817265,
0,
0
],
[
4.558278,
5.069241,
0
],
[
-5.687771,
-2.53462,
2.774898
]
],
"pbc": ... | -40.800392 | [
[
0.08885669,
0.03959688,
0
],
[
-0.08885669,
-0.03959688,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
9.5038226,
10.53639997,
10.79226491,
0.00000194,
0.00000194,
-0.57416226
] | matpes-20240214_755756_0 | 1.0773 | PBE | null | -6.507134 | [
0.0972801329,
0.0972801329,
0,
0,
0
] | [
8.950022,
8.95002,
7.321058,
7.38974,
7.38916
] | [
-0.000021,
-0.000021,
-0.000035,
-0.000023,
-0.000023
] | {
"original_mp_id": "mp-755756",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.958953,
0.958955,
-0.186458,
-0.865725,
-0.865725
] | {
"partial_charges": [
1.719872,
1.719874,
-1.171602,
-1.134072,
-1.134072
],
"bond_order_sums": [
2.472991,
2.47299,
2.276963,
2.043257,
2.043257
],
"spin_moments": [
-0.000055,
-0.000055,
-0.000015,
0.000001,
0.000001
],
"dipoles": [
[
... |
{
"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 14:40:22.211428+00:00",
"license": null
} | 4 | [
"K",
"Th"
] | 2 | {
"K": 3,
"Th": 1
} | {
"K": 3,
"Th": 1
} | K3Th | AB3 | K-Th | 1,374.221094 | 0.422116 | 343.555273 | {
"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": [
[
3.8180981805,
0,
0
],
[
1.6816264461,
38.414956819,
0
],
[
1.9356074761,
8.080455929,
9.3693436717
... | -6.573853 | [
[
0.02357809,
0.11961735,
0.06992184
],
[
-0.0291573,
-0.09130002,
0.0179571
],
[
0.01256326,
0.04573758,
-0.01181877
],
[
-0.00698405,
-0.07405492,
-0.07606018
]
] | [
-2.87953123,
-0.49307101,
-0.62935622,
-0.71636968,
-0.05074202,
0.04270163
] | matpes-20240214_1185177_10 | 0 | PBE | null | -1.248712 | [
0.1405464352,
0.0975105083,
0.0488819501,
0.1063863671
] | [
8.757507,
8.651437,
8.651838,
12.939218
] | [
0.023031,
0.000225,
0.045228,
0.156787
] | {
"original_mp_id": "mp-1185177",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 261,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.064661,
0.072704,
0.064093,
-0.201458
] | {
"partial_charges": [
0.105544,
0.146831,
0.147761,
-0.400135
],
"bond_order_sums": [
1.117998,
1.14338,
1.160198,
3.275559
],
"spin_moments": [
0.017608,
-0.001638,
0.062898,
0.14607
],
"dipoles": [
[
-0.017606,
0.263159,
0.00479
... |
{
"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 14:41:36.667168+00:00",
"license": null
} | 20 | [
"Ca",
"Cu",
"Mn",
"O",
"Ru"
] | 5 | {
"Ca": 1,
"Mn": 3,
"Cu": 3,
"Ru": 1,
"O": 12
} | {
"Ca": 1,
"Mn": 3,
"Cu": 3,
"Ru": 1,
"O": 12
} | CaMn3Cu3RuO12 | ABC3D3E12 | Ca-Cu-Mn-O-Ru | 207.548723 | 5.509239 | 10.377436 | {
"crystal_system": "Trigonal",
"symbol": "R-3",
"number": 148,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.695781,
-3.701253,
-3.694607
],
[
-3.761442,
-3.734528,
-3.72701
],
[
-3.728195,
3.733592,
-3.759347
... | -136.023432 | [
[
0.00006333,
0.00003347,
-0.00017445
],
[
0.00022375,
-0.00146962,
-0.00072967
],
[
-0.00046527,
-0.0002255,
-0.00035777
],
[
0.0004818,
-0.00000413,
0.00037893
],
[
-0.00013479,
-0.00078087,
-0.00040187
],
[
-0.00015679,
0.000... | [
-71.27552825,
-72.27822515,
-70.87000132,
9.27585933,
-9.38829479,
-9.52755171
] | mp-1227263 | 0 | PBE | -1.369792 | -4.979779 | [
0.0001885835,
0.0016559787,
0.0006287494,
0.0006129733,
0.0008884964,
0.0007570936,
0.0002216568,
0.0004444341,
0.9711031287,
0.9711583142,
0.9750013559,
0.9743104289,
0.961334871,
0.9612204151,
0.7966106835,
0.7981844069,
0.800617271,
0.8003273067,
0.8067231626,
0.8063671151
] | [
8.417167,
11.269317,
11.261219,
11.264717,
15.833933,
15.813837,
15.835405,
12.220818,
6.984215,
6.984226,
6.983361,
6.983143,
6.986054,
6.986059,
7.02558,
7.025524,
7.035701,
7.035827,
7.02689,
7.027013
] | [
0.000515,
3.04783,
3.024814,
3.044935,
-0.130123,
-0.11564,
-0.133992,
-0.554674,
-0.044515,
-0.044536,
-0.043592,
-0.043669,
-0.043729,
-0.043737,
0.03885,
0.038789,
0.040939,
0.040932,
0.039235,
0.03926
] | {
"original_mp_id": "mp-1227263",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.695726,
0.704363,
0.706894,
0.705187,
0.778022,
0.779573,
0.778432,
1.0691,
-0.523374,
-0.523357,
-0.524103,
-0.524043,
-0.523895,
-0.523879,
-0.511692,
-0.511682,
-0.512609,
-0.512568,
-0.513052,
-0.513043
] | {
"partial_charges": [
1.401028,
1.325549,
1.330255,
1.327466,
1.144616,
1.146483,
1.145773,
1.609931,
-0.870082,
-0.87007,
-0.871103,
-0.871031,
-0.870592,
-0.870614,
-0.867119,
-0.867134,
-0.868395,
-0.868414,
-0.868322,
-0.868225
],
... |
{
"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 14:41:31.133496+00:00",
"license": null
} | 5 | [
"O",
"Si",
"Y"
] | 3 | {
"Y": 1,
"Si": 1,
"O": 3
} | {
"Y": 1,
"Si": 1,
"O": 3
} | YSiO3 | ABC3 | O-Si-Y | 67.741358 | 4.044377 | 13.548272 | {
"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": [
[
3.4562770955,
0,
0
],
[
1.9535292715,
4.3243172615,
0
],
[
-1.2564525438,
-1.8274861958,
4.5323954844
... | -38.822495 | [
[
-0.03813973,
-0.94730061,
-1.01217448
],
[
0.44255493,
2.41556478,
1.14023097
],
[
-0.10394696,
-0.32699077,
-1.04101715
],
[
-0.51188758,
-1.35236464,
-0.51103038
],
[
0.21141933,
0.21109123,
1.42399104
]
] | [
71.8670814,
31.0691308,
24.00562186,
10.8186855,
-45.33423597,
-20.34093074
] | matpes-20240214_1187862_7 | 0 | PBE | null | -6.219829 | [
1.3868418304,
2.7075698952,
1.0961043019,
1.5336463293,
1.4549942002
] | [
8.93075,
1.496223,
7.515684,
7.492556,
7.564786
] | [
0.000023,
-0.000007,
-0.000008,
-0.000013,
-0.00001
] | {
"original_mp_id": "mp-1187862",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 260,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.336319,
0.072496,
-0.496627,
-0.554045,
-0.358143
] | {
"partial_charges": [
1.635788,
1.077004,
-0.927779,
-0.880886,
-0.904126
],
"bond_order_sums": [
2.411821,
4.524374,
2.142209,
2.308717,
2.575601
],
"spin_moments": [
-0.000048,
0.000033,
0.000003,
0.000001,
-0.000003
],
"dipoles": [
[
... |
{
"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 14:40:18.393431+00:00",
"license": null
} | 3 | [
"Ru",
"Sb",
"Ti"
] | 3 | {
"Ti": 1,
"Sb": 1,
"Ru": 1
} | {
"Ti": 1,
"Sb": 1,
"Ru": 1
} | TiSbRu | ABC | Ru-Sb-Ti | 56.34048 | 7.97833 | 18.78016 | {
"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": [
[
3.4533928378,
0,
0
],
[
-0.5855349255,
5.068674602,
0
],
[
0.1203250126,
-0.4929901565,
3.218697389
... | -21.080793 | [
[
0.02176693,
-1.13261937,
0.72679368
],
[
-0.17426281,
0.97756149,
-0.27928112
],
[
0.15249587,
0.15505789,
-0.44751256
]
] | [
66.98237939,
90.44354759,
79.88113998,
-38.36407617,
-12.95700487,
22.5572302
] | matpes-20240214_31458_24 | 0 | PBE | null | -5.185474 | [
1.3459307151,
1.0314998486,
0.4975594748
] | [
8.810958,
5.152902,
15.036139
] | [
-0.00001,
-0.000049,
-0.000256
] | {
"original_mp_id": "mp-31458",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 506,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.303335,
-0.204988,
-0.098347
] | {
"partial_charges": [
0.898409,
-0.029428,
-0.868981
],
"bond_order_sums": [
3.573428,
4.045585,
5.196747
],
"spin_moments": [
-0.000039,
-0.000044,
-0.000231
],
"dipoles": [
[
0.009877,
0.08392,
0.00755
],
[
-0.034288,
-0.2609... |
{
"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 14:40:19.007338+00:00",
"license": null
} | 4 | [
"Br",
"Zr"
] | 2 | {
"Zr": 2,
"Br": 2
} | {
"Zr": 1,
"Br": 1
} | ZrBr | AB | Br-Zr | 122.428384 | 4.642138 | 30.607096 | {
"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": [
[
9.8024374854,
0,
0
],
[
5.6372089067,
3.8318546449,
0
],
[
2.3081733496,
-0.9104587227,
3.2594101138
... | -20.759406 | [
[
-1.16520772,
0.13501373,
0.42556451
],
[
0.68942779,
0.10871371,
0.05839241
],
[
0.26859063,
-0.48979944,
-0.4134895
],
[
0.2071893,
0.246072,
-0.07046743
]
] | [
1.88674477,
-34.10954624,
-39.1244993,
11.8914648,
-25.45692434,
17.43495689
] | matpes-20240214_504594_2 | 0 | PBE | null | -3.957699 | [
1.2478152468,
0.7003849098,
0.6949949529,
0.329309116
] | [
11.213546,
11.19697,
7.793792,
7.795692
] | [
-0.000061,
0.00003,
0.000034,
0.000009
] | {
"original_mp_id": "mp-504594",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.19992,
0.20829,
-0.199118,
-0.209092
] | {
"partial_charges": [
0.230842,
0.27738,
-0.217073,
-0.291148
],
"bond_order_sums": [
3.69581,
3.660208,
2.347112,
2.057893
],
"spin_moments": [
-0.00004,
0.000041,
0.000012,
-0.000002
],
"dipoles": [
[
-0.482006,
-0.157891,
0.318783
... |
{
"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 14:42:43.599099+00:00",
"license": null
} | 32 | [
"Al",
"Mg",
"O",
"P"
] | 4 | {
"Mg": 4,
"Al": 4,
"P": 4,
"O": 20
} | {
"Mg": 1,
"Al": 1,
"P": 1,
"O": 5
} | MgAlPO5 | ABCD5 | Al-Mg-O-P | 392.914604 | 2.742933 | 12.278581 | {
"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": [
[
5.43576851,
-0.00086836,
0
],
[
-1.03091558,
7.01250323,
0
],
[
0,
0,
10.30799841
]
],
"p... | -228.752235 | [
[
-0.05736645,
-0.02905323,
-0.03901576
],
[
0.05736645,
0.02905323,
-0.03901576
],
[
0.05736645,
0.02905323,
0.03901576
],
[
-0.05736645,
-0.02905323,
0.03901576
],
[
-0.00038431,
0.05068137,
-0.04335035
],
[
0.00038431,
-0.050... | [
61.03580973,
60.25687199,
62.4692498,
0,
0,
1.36805974
] | mp-6596 | 5.3184 | PBE | -2.721159 | -5.917456 | [
0.075214555,
0.075214555,
0.075214555,
0.075214555,
0.0666933415,
0.0666933415,
0.0666933415,
0.0666933415,
0.0610495981,
0.0610495981,
0.0610495981,
0.0610495981,
0.6215531302,
0.6215531302,
0.6215531302,
0.6215531302,
0.5982520054,
0.5982520054,
0.5982520054,
0.5982520054,
... | [
6.255389,
6.255389,
6.255389,
6.255389,
0.53524,
0.53524,
0.53524,
0.53524,
1.228689,
1.228695,
1.228695,
1.228689,
7.586039,
7.586068,
7.586068,
7.586039,
7.590361,
7.590361,
7.590361,
7.590361,
7.58859,
7.588596,
7.588596,
7.58859,
7.636976,
7.636976,
7.636976,
... | [
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-6596",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.947638,
0.947638,
0.947637,
0.947637,
0.480117,
0.480117,
0.48012,
0.48012,
0.483249,
0.483249,
0.483249,
0.483249,
-0.440735,
-0.440735,
-0.440735,
-0.440735,
-0.423798,
-0.423798,
-0.423798,
-0.423798,
-0.284994,
-0.284994,
-0.284994,
-0.284994,
-0.479218,
-0.47... | {
"partial_charges": [
1.504971,
1.504971,
1.50497,
1.50497,
1.77371,
1.77371,
1.773714,
1.773714,
1.709089,
1.709089,
1.709089,
1.709089,
-0.983783,
-0.983783,
-0.983783,
-0.983783,
-0.979899,
-0.979899,
-0.979899,
-0.979899,
-0.8936... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.