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 14:41:48.110790+00:00",
"license": null
} | 12 | [
"Mo",
"Se",
"Te",
"W"
] | 4 | {
"Te": 4,
"Mo": 2,
"W": 2,
"Se": 4
} | {
"Te": 2,
"Mo": 1,
"W": 1,
"Se": 2
} | Te2MoWSe2 | ABC2D2 | Mo-Se-Te-W | 400.539796 | 5.745185 | 33.378316 | {
"crystal_system": "Trigonal",
"symbol": "P3m1",
"number": 156,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.718746,
-2.976955,
0
],
[
1.718746,
2.976955,
0
],
[
0,
0,
39.140981
]
],
"pbc": [
... | -78.702437 | [
[
0,
0,
-0.00032561
],
[
0,
0,
0.02721879
],
[
0,
0,
-0.03600224
],
[
0,
0,
0.04796219
],
[
0,
0,
0.00130255
],
[
0,
0,
-0.02965908
],
[
0,
0,
-0.00649613
],
[
0,
0,
0.00338588
],
[
0,... | [
-1.67005486,
-1.67005441,
-0.52422792,
0,
0,
0
] | mp-1028931 | 0.7064 | PBE | -0.363665 | -4.549422 | [
0.00032561,
0.02721879,
0.03600224,
0.04796219,
0.00130255,
0.02965908,
0.00649613,
0.00338588,
0.0297795,
0.08040456,
0.08246343,
0.02445202
] | [
6.291184,
6.24505,
6.2584,
6.290421,
11.059735,
11.488979,
12.91523,
13.41536,
6.544544,
6.475002,
6.469109,
6.546988
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1028931",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.184568,
-0.162973,
-0.169549,
-0.185953,
0.493846,
0.337399,
0.536414,
0.3726,
-0.272993,
-0.248069,
-0.249325,
-0.266829
] | {
"partial_charges": [
-0.005599,
-0.021962,
-0.038642,
-0.006581,
0.386797,
0.069034,
0.308808,
0.015675,
-0.165778,
-0.195163,
-0.195725,
-0.150865
],
"bond_order_sums": [
3.474442,
3.42548,
3.517072,
3.59989,
4.701912,
4.904157,
5.1700... |
{
"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 14:40:13.221870+00:00",
"license": null
} | 2 | [
"Hg",
"Mn"
] | 2 | {
"Mn": 1,
"Hg": 1
} | {
"Mn": 1,
"Hg": 1
} | MnHg | AB | Hg-Mn | 64.485086 | 6.580038 | 32.242543 | {
"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": [
[
2.9072634555,
0,
0
],
[
1.7743289539,
9.578514568,
0
],
[
-1.6530797093,
-1.0971351328,
2.3156703335
... | -7.308877 | [
[
-0.20047781,
0.59205384,
0.21010345
],
[
0.20047781,
-0.59205384,
-0.21010345
]
] | [
33.49986303,
35.81646414,
29.75435598,
-2.16515698,
13.46592736,
-19.23246857
] | matpes-20240214_2222_5 | 0 | PBE | null | -1.076215 | [
0.6594410978,
0.6594410978
] | [
12.813045,
12.186955
] | [
4.23877,
0.061066
] | {
"original_mp_id": "mp-2222",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 146,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.059172,
0.059172
] | {
"partial_charges": [
0.003817,
-0.003817
],
"bond_order_sums": [
2.799535,
3.205226
],
"spin_moments": [
4.236438,
0.0634
],
"dipoles": [
[
-0.010002,
0.067579,
0.030099
],
[
0.015134,
-0.006431,
0.000713
]
],
"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 14:40:02.946937+00:00",
"license": null
} | 2 | [
"Al",
"Ti"
] | 2 | {
"Ti": 1,
"Al": 1
} | {
"Ti": 1,
"Al": 1
} | TiAl | AB | Al-Ti | 31.931013 | 3.89242 | 15.965507 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6714635338,
0,
0
],
[
-0.0598097365,
2.7483401727,
0
],
[
-0.1313877428,
1.0290509606,
4.3490356355
... | -11.73127 | [
[
-0.00142708,
-0.17720412,
0.21149113
],
[
0.00142708,
0.17720412,
-0.21149113
]
] | [
113.57155456,
19.90490341,
98.98514199,
-154.45816325,
30.38015518,
1.37144735
] | matpes-20240214_1953_32 | 0 | PBE | null | -4.554609 | [
0.2759199789,
0.2759199789
] | [
9.45712,
3.54288
] | [
0.000403,
0.000002
] | {
"original_mp_id": "mp-1953",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 78,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.549077,
-0.549077
] | {
"partial_charges": [
0.093729,
-0.093729
],
"bond_order_sums": [
3.638094,
3.412285
],
"spin_moments": [
0.000414,
-0.000009
],
"dipoles": [
[
0.000485,
-0.010605,
-0.012154
],
[
0.00039,
-0.001866,
0.0168
]
],
"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 14:40:51.256159+00:00",
"license": null
} | 2 | [
"Hg"
] | 1 | {
"Hg": 2
} | {
"Hg": 1
} | Hg | A | Hg | 58.298896 | 11.42689 | 29.149448 | {
"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": [
[
3.6040976663,
0,
0
],
[
-0.2285626075,
2.9831938598,
0
],
[
0.531872421,
0.3830141298,
5.4222845379
... | -0.116001 | [
[
0.3164181,
0.05431562,
-0.74604434
],
[
-0.3164181,
-0.05431562,
0.74604434
]
] | [
14.14349373,
36.52522668,
24.86856999,
0.27223463,
-18.566878,
0.86245234
] | matpes-20240214_975272_11 | 0 | PBE | null | -0.047479 | [
0.8121900996,
0.8121900996
] | null | null | {
"original_mp_id": "mp-975272",
"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 14:42:45.364028+00:00",
"license": null
} | 36 | [
"Cr",
"Mn",
"O",
"P"
] | 4 | {
"Mn": 5,
"Cr": 1,
"P": 6,
"O": 24
} | {
"Mn": 5,
"Cr": 1,
"P": 6,
"O": 24
} | Mn5Cr(PO4)6 | AB5C6D24 | Cr-Mn-O-P | 447.754978 | 3.324804 | 12.437638 | {
"crystal_system": "Trigonal",
"symbol": "R3",
"number": 146,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.471184,
-4.281731,
0
],
[
7.471184,
4.281731,
0
],
[
5.017327,
0,
6.998446
]
],
"pbc": ... | -274.603065 | [
[
-0.00403651,
0,
-0.00141532
],
[
0.0084426,
0,
0.00296022
],
[
0.0924444,
0,
0.03241368
],
[
0.22699437,
0,
0.07959079
],
[
-0.03228102,
0,
-0.01131866
],
[
-0.13092074,
0,
-0.0459046
],
[
-0.11185469,
-0.31746... | [
-41.16868226,
-23.5510273,
-25.71695366,
-0.00072865,
-6.17726051,
-0.00025549
] | mp-771695 | 0 | PBE | -1.920633 | -5.416063 | [
0.0042774459,
0.0089465299,
0.0979623078,
0.240543422,
0.03420784,
0.1387352603,
0.3737220098,
0.373722,
0.373722009,
0.4347280168,
0.4347280069,
0.4347280177,
0.699604914,
0.6996049383,
0.6996049507,
0.8808804884,
0.5324725571,
0.1806920846,
0.880880508,
0.1806920888,
0.5284... | [
11.449608,
11.088124,
11.42016,
11.117411,
11.116413,
10.120244,
1.284988,
1.284988,
1.284988,
1.283195,
1.283195,
1.283195,
7.368484,
7.368484,
7.368484,
7.365913,
7.402651,
7.35857,
7.365913,
7.35857,
7.372965,
7.35857,
7.391215,
7.372965,
7.402651,
7.365913,
7.... | [
-1.273369,
3.022207,
4.604927,
3.26859,
-3.15398,
2.680509,
0.007095,
0.007095,
0.007095,
0.012365,
0.012365,
0.012365,
-0.0666,
-0.0666,
-0.0666,
0.016689,
0.0289,
0.04477,
0.016689,
0.04477,
0.081711,
0.04477,
0.020768,
0.081711,
0.0289,
0.016689,
0.037061,
0.... | {
"original_mp_id": "mp-771695",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.674453,
0.93149,
0.712644,
0.893965,
0.893698,
1.108318,
0.488293,
0.488293,
0.488293,
0.492627,
0.492628,
0.492628,
-0.333921,
-0.333921,
-0.333921,
-0.323837,
-0.369708,
-0.330834,
-0.323837,
-0.330834,
-0.335581,
-0.330834,
-0.356654,
-0.335581,
-0.369708,
-0.3... | {
"partial_charges": [
1.190988,
1.559138,
1.257547,
1.518889,
1.515485,
1.703734,
1.658814,
1.658814,
1.658814,
1.662635,
1.662632,
1.662632,
-0.76325,
-0.76325,
-0.76325,
-0.757998,
-0.829985,
-0.768691,
-0.757998,
-0.768691,
-0.766... |
{
"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 14:41:03.109409+00:00",
"license": null
} | 4 | [
"Ac",
"Na",
"Sn"
] | 3 | {
"Na": 1,
"Ac": 2,
"Sn": 1
} | {
"Na": 1,
"Ac": 2,
"Sn": 1
} | NaAc2Sn | ABC2 | Ac-Na-Sn | 144.231877 | 6.858281 | 36.057969 | {
"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": [
[
7.3634259547,
0,
0
],
[
-2.577359352,
3.4438981818,
0
],
[
0.2020961096,
0.2546612669,
5.6876259706
... | -14.19133 | [
[
-0.10362702,
-0.12204797,
0.32099916
],
[
0.15922672,
0.13253351,
-0.41244223
],
[
0.39716964,
0.08953215,
-0.0831768
],
[
-0.45276934,
-0.10001769,
0.17461987
]
] | [
-6.90621433,
5.26841902,
1.3590683,
-4.35570787,
-1.39227033,
-10.89612106
] | matpes-20240214_976076_6 | 0 | PBE | null | -3.199727 | [
0.3587125966,
0.4615483428,
0.4155455557,
0.4954752391
] | [
6.418289,
10.410164,
10.353502,
15.818044
] | [
0.00004,
0.000542,
0.000542,
0.000129
] | {
"original_mp_id": "mp-976076",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 75,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.206309,
0.084239,
0.105839,
-0.396387
] | {
"partial_charges": [
0.192563,
0.419604,
0.469851,
-1.082018
],
"bond_order_sums": [
1.171411,
2.983505,
3.004382,
3.288679
],
"spin_moments": [
0.00008,
0.000522,
0.000527,
0.000124
],
"dipoles": [
[
-0.049303,
-0.036558,
-0.003189
... |
{
"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 14:40:46.216155+00:00",
"license": null
} | 5 | [
"Ba",
"Nb",
"O"
] | 3 | {
"Ba": 1,
"Nb": 1,
"O": 3
} | {
"Ba": 1,
"Nb": 1,
"O": 3
} | BaNbO3 | ABC3 | Ba-Nb-O | 86.904687 | 5.316335 | 17.380937 | {
"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": [
[
3.8547224106,
0,
0
],
[
-0.1865628905,
3.7317691501,
0
],
[
-0.0214793789,
-0.0368338129,
6.0413683995
... | -39.764693 | [
[
0.16455831,
-0.35481467,
-0.04561637
],
[
1.47191192,
0.49360801,
0.11210028
],
[
-0.92439938,
0.0810099,
-1.79231489
],
[
-0.77857799,
0.17494332,
1.88179172
],
[
0.06650715,
-0.39474656,
-0.15596074
]
] | [
9.84035119,
6.891726,
48.30536848,
0.87400343,
-3.5669659,
3.42988347
] | matpes-20240214_3020_28 | 0 | PBE | null | -6.245873 | [
0.3937686385,
1.5565153519,
2.0182837963,
2.0439982703,
0.4296182027
] | [
8.602427,
8.748021,
7.216918,
7.204826,
7.227808
] | [
0.148746,
0.575696,
0.058309,
0.063252,
0.029272
] | {
"original_mp_id": "mp-3020",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 42,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.690166,
1.403749,
-0.703885,
-0.716126,
-0.673904
] | {
"partial_charges": [
1.205006,
2.009629,
-1.081442,
-1.050325,
-1.082869
],
"bond_order_sums": [
1.877598,
3.95756,
2.027176,
1.990026,
2.131009
],
"spin_moments": [
0.113301,
0.674124,
0.037598,
0.040311,
0.009939
],
"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 14:41:19.740301+00:00",
"license": null
} | 6 | [
"Cu",
"O",
"Te"
] | 3 | {
"Cu": 1,
"Te": 1,
"O": 4
} | {
"Cu": 1,
"Te": 1,
"O": 4
} | CuTeO4 | ABC4 | Cu-O-Te | 221.76561 | 1.910467 | 36.960935 | {
"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": [
[
3.0593243181,
0,
0
],
[
0.2737826317,
25.8076025194,
0
],
[
-0.0984522321,
5.1764775533,
2.8088013179
... | -30.259244 | [
[
-1.10966449,
0.11975404,
1.19260193
],
[
0.35624141,
-0.84708957,
0.14350595
],
[
0.27260782,
-1.28451765,
0.16637827
],
[
1.54349765,
1.57633612,
0.00749521
],
[
-1.96168613,
-0.53659128,
-1.01463326
],
[
0.89900374,
0.972108... | [
-13.99856647,
-0.12754126,
-13.10734701,
9.11512139,
-11.1983124,
21.46703814
] | matpes-20240214_755455_3 | 0.0513 | PBE | null | -3.862808 | [
1.6334000349,
0.9300874365,
1.3236246996,
2.2061905486,
2.2728007671,
1.4137086192
] | [
15.853771,
3.2223,
6.982909,
7.014273,
6.973607,
6.95314
] | [
0.545258,
0.017535,
0.031146,
0.127537,
0.05127,
0.217396
] | {
"original_mp_id": "mp-755455",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 111,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.697581,
0.958904,
-0.368721,
-0.484237,
-0.360097,
-0.443431
] | {
"partial_charges": [
1.012293,
1.685964,
-0.641055,
-0.809386,
-0.558713,
-0.689104
],
"bond_order_sums": [
2.171842,
5.096542,
1.704551,
2.174888,
1.759114,
2.0896
],
"spin_moments": [
0.586664,
0.039927,
0.025244,
0.111073,
0.042872,
... |
{
"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 14:40:44.697052+00:00",
"license": null
} | 3 | [
"O",
"W"
] | 2 | {
"W": 1,
"O": 2
} | {
"W": 1,
"O": 2
} | WO2 | AB2 | O-W | 100.003905 | 3.583948 | 33.334635 | {
"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": [
[
16.9327640839,
0,
0
],
[
-2.3317101673,
2.9757222313,
0
],
[
-3.0704730413,
1.5839704594,
1.9847084125
... | -25.575731 | [
[
1.92881493,
2.22758524,
1.57989054
],
[
-0.67085769,
-1.22128835,
-0.50744343
],
[
-1.25795723,
-1.00629688,
-1.07244711
]
] | [
-41.81085137,
24.46330474,
81.56628657,
-86.89206832,
14.09483141,
66.77552519
] | matpes-20240214_25375_17 | 0 | PBE | null | -5.970302 | [
3.3434289515,
1.4829342901,
1.935260346
] | null | null | {
"original_mp_id": "mp-25375",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 209,
"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 14:40:27.156705+00:00",
"license": null
} | 5 | [
"Gd",
"O",
"Si"
] | 3 | {
"Gd": 1,
"Si": 1,
"O": 3
} | {
"Gd": 1,
"Si": 1,
"O": 3
} | GdSiO3 | ABC3 | Gd-O-Si | 74.02546 | 5.234141 | 14.805092 | {
"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": [
[
6.366251446,
0,
0
],
[
1.6750184788,
4.1067592848,
0
],
[
-0.2436080085,
-1.2586338585,
2.8313794583
... | -42.743511 | [
[
1.33705669,
0.72537059,
0.63348351
],
[
-3.02872781,
-0.08025701,
-0.04190455
],
[
0.10766378,
-0.40478816,
-0.0382996
],
[
0.99253881,
0.1811279,
0.01332733
],
[
0.59146852,
-0.42145332,
-0.5666067
]
] | [
15.80428329,
51.53122083,
97.88812385,
-40.35201904,
25.46498089,
95.88323858
] | matpes-20240214_1184484_62 | 0 | PBE | null | -5.832311 | [
1.6477816732,
3.0300807458,
0.4206088484,
1.0090184454,
0.9211411746
] | [
16.183185,
1.44622,
7.42439,
7.505895,
7.44031
] | [
7.076986,
-0.161619,
-0.001456,
-0.034548,
-0.027763
] | {
"original_mp_id": "mp-1184484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 797,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.349025,
0.255607,
-0.488214,
-0.628228,
-0.48819
] | {
"partial_charges": [
1.604972,
1.257934,
-0.938802,
-1.035984,
-0.888119
],
"bond_order_sums": [
2.710281,
4.095694,
2.239149,
2.555883,
2.084281
],
"spin_moments": [
7.117203,
-0.204437,
-0.00615,
-0.03288,
-0.022136
],
"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 14:42:04.418025+00:00",
"license": null
} | 22 | [
"Er",
"Ni",
"Si"
] | 3 | {
"Er": 6,
"Si": 4,
"Ni": 12
} | {
"Er": 3,
"Si": 2,
"Ni": 6
} | Er3(SiNi3)2 | A2B3C6 | Er-Ni-Si | 332.10078 | 9.101277 | 15.09549 | {
"crystal_system": "Cubic",
"symbol": "Im-3m",
"number": 229,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-4.362512,
4.362512,
4.362512
],
[
4.362512,
-4.362512,
4.362512
],
[
4.362512,
4.362512,
-4.362512
... | -131.30731 | [
[
0,
0,
-0.13718144
],
[
0,
0.13718144,
0
],
[
0.13718144,
0,
0
],
[
0,
0,
0.13718144
],
[
0,
-0.13718144,
0
],
[
-0.13718144,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | [
10.4488341,
10.4488341,
10.4488341,
0,
0,
0
] | mp-1192164 | 0 | PBE | -0.58362 | -4.834621 | [
0.13718144,
0.13718144,
0.13718144,
0.13718144,
0.13718144,
0.13718144,
0,
0,
0,
0,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249,
0.0732515249
] | [
20.982225,
20.796304,
20.796304,
20.796304,
20.796304,
20.796304,
4.317194,
4.317194,
4.317194,
4.300606,
16.483828,
16.480175,
16.480175,
16.480175,
16.483828,
16.480193,
16.480193,
16.480193,
16.483175,
16.483828,
16.483828,
16.484481
] | [
-2.754575,
-2.727731,
-2.727731,
-2.727731,
-2.727731,
-2.727731,
-0.061167,
-0.061167,
-0.061167,
-0.060824,
-0.055875,
-0.055862,
-0.055862,
-0.055862,
-0.055875,
-0.055862,
-0.055862,
-0.055862,
-0.055874,
-0.055875,
-0.055875,
-0.055875
] | {
"original_mp_id": "mp-1192164",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.370144,
0.370144,
0.370144,
0.370144,
0.370144,
0.370144,
-0.817309,
-0.817309,
-0.817309,
-0.817531,
0.087566,
0.0872,
0.0872,
0.0872,
0.087566,
0.0872,
0.0872,
0.0872,
0.087566,
0.087566,
0.087566,
0.087566
] | {
"partial_charges": [
0.858771,
0.858771,
0.858771,
0.858771,
0.858771,
0.858771,
-0.456816,
-0.456816,
-0.456816,
-0.457024,
-0.277068,
-0.277125,
-0.277125,
-0.277125,
-0.277068,
-0.277125,
-0.277125,
-0.277125,
-0.277068,
-0.277068,
... |
{
"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 14:41:19.252078+00:00",
"license": null
} | 5 | [
"Cu",
"Hg",
"O"
] | 3 | {
"Cu": 1,
"Hg": 1,
"O": 3
} | {
"Cu": 1,
"Hg": 1,
"O": 3
} | CuHgO3 | ABC3 | Cu-Hg-O | 67.738889 | 7.651602 | 13.547778 | {
"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": [
[
6.0952114023,
0,
0
],
[
-1.4623350704,
3.0319868669,
0
],
[
-0.2144102855,
-0.7458013447,
3.6654051007
... | -18.256936 | [
[
0.29483188,
1.81740772,
0.18738345
],
[
0.81282521,
0.09726996,
-1.24654826
],
[
-0.79588142,
-0.7304926,
0.40381849
],
[
0.14710788,
0.66083125,
-0.23004777
],
[
-0.45888355,
-1.84501634,
0.88539408
]
] | [
96.52504414,
87.77315808,
38.39663577,
22.98987403,
34.15112121,
8.27832776
] | matpes-20240214_1184044_4 | 0 | PBE | null | -2.673647 | [
1.8506780421,
1.4913178171,
1.1533065708,
0.7150249267,
2.0972796867
] | [
15.916137,
11.226498,
6.496173,
6.453298,
6.907895
] | [
0.349021,
-0.002183,
0.18886,
0.113262,
0.104092
] | {
"original_mp_id": "mp-1184044",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 124,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.636926,
0.471195,
-0.319186,
-0.255843,
-0.533092
] | {
"partial_charges": [
0.933055,
0.560106,
-0.399533,
-0.31048,
-0.783148
],
"bond_order_sums": [
2.523708,
2.37898,
2.371065,
2.187564,
2.386705
],
"spin_moments": [
0.386112,
0.012795,
0.165587,
0.098654,
0.089904
],
"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 14:40:09.363771+00:00",
"license": null
} | 3 | [
"Ru",
"Te",
"Ti"
] | 3 | {
"Ti": 1,
"Te": 1,
"Ru": 1
} | {
"Ti": 1,
"Te": 1,
"Ru": 1
} | TiTeRu | ABC | Ru-Te-Ti | 59.853516 | 7.672072 | 19.951172 | {
"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": [
[
3.8255603336,
0,
0
],
[
-1.1001812474,
3.6637344247,
0
],
[
0.1006181925,
0.7275234084,
4.2704203885
... | -19.836916 | [
[
0.03956477,
0.35289645,
-0.54592538
],
[
0.00998613,
-0.19690134,
-0.0034851
],
[
-0.04955091,
-0.15599512,
0.54941048
]
] | [
24.58347244,
57.54175342,
58.5227103,
-46.70481155,
7.50253214,
71.66456928
] | matpes-20240214_1100412_17 | 0 | PBE | null | -5.028479 | [
0.651257089,
0.1971852084,
0.5732727498
] | [
8.803636,
6.467637,
14.728727
] | [
0.000067,
-0.000002,
-0.0001
] | {
"original_mp_id": "mp-1100412",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.336391,
-0.231393,
-0.104998
] | {
"partial_charges": [
0.971661,
-0.228979,
-0.742682
],
"bond_order_sums": [
3.36965,
4.232709,
4.919248
],
"spin_moments": [
-0.000063,
0.00008,
-0.000052
],
"dipoles": [
[
0.023213,
-0.001782,
0.016267
],
[
0.003798,
-0.09016... |
{
"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 14:41:19.941122+00:00",
"license": null
} | 9 | [
"Al",
"C",
"Li",
"O",
"Sc"
] | 5 | {
"Li": 1,
"Sc": 2,
"Al": 2,
"C": 2,
"O": 2
} | {
"Li": 1,
"Sc": 2,
"Al": 2,
"C": 2,
"O": 2
} | LiSc2Al2(CO)2 | AB2C2D2E2 | Al-C-Li-O-Sc | 129.301127 | 2.656276 | 14.366792 | {
"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": [
[
5.2950881687,
0,
0
],
[
1.3018209633,
2.7991302071,
0
],
[
1.0274612094,
-0.1684678018,
8.7238062832
... | -58.389211 | [
[
0.06037788,
-0.03633166,
0.0697482
],
[
0.25421044,
-0.45106248,
1.48454045
],
[
-0.47677614,
-0.22650182,
-1.31015897
],
[
0.30944,
0.19973349,
0.39162328
],
[
0.66065354,
0.62396536,
0.22154646
],
[
-0.9629727,
0.07548251,
... | [
21.43160609,
87.72046079,
-24.70047127,
-15.51892071,
6.92158123,
0.67640868
] | matpes-20240214_1235321_26 | 0 | PBE | null | -5.308846 | [
0.0991478155,
1.5722406484,
1.4124925093,
0.5376015012,
0.9353495092,
1.1784513869,
1.7400795001,
1.0032934865,
0.7008269341
] | [
2.114389,
9.479037,
9.159921,
0.916049,
1.609278,
6.523514,
6.145416,
7.55132,
7.501076
] | [
0.000005,
0.000215,
0.000094,
0.00012,
0.000221,
0.000173,
-0.000066,
0.000023,
0.000068
] | {
"original_mp_id": "mp-1235321",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 607,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.415749,
0.627693,
1.149191,
-0.018214,
0.034454,
-0.489954,
-0.487165,
-0.613054,
-0.618699
] | {
"partial_charges": [
0.844633,
1.063225,
1.581233,
1.165663,
0.83189,
-1.773312,
-1.55748,
-1.110758,
-1.045094
],
"bond_order_sums": [
0.448021,
3.040636,
2.550224,
3.213043,
3.139505,
3.747517,
3.454517,
2.032412,
2.156896
],
"spin_mo... |
{
"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 14:40:26.031877+00:00",
"license": null
} | 2 | [
"S",
"Se"
] | 2 | {
"Se": 1,
"S": 1
} | {
"Se": 1,
"S": 1
} | SeS | AB | S-Se | 361.319705 | 0.510244 | 180.659853 | {
"crystal_system": "Monoclinic",
"symbol": "C2",
"number": 5,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6829485089,
0,
0
],
[
-1.6977314237,
3.374778393,
0
],
[
1.5369151146,
-0.5933927242,
29.0703821237
... | -6.888393 | [
[
-0.01976081,
-0.09054325,
-0.12978522
],
[
0.01976081,
0.09054325,
0.12978522
]
] | [
3.58390327,
-1.25342618,
-0.72666769,
-0.50078022,
-0.10945265,
2.31024096
] | matpes-20240214_2559_36 | 0 | PBE | null | -2.607008 | [
0.1594765596,
0.1594765596
] | [
5.79264,
6.20736
] | [
-0.000078,
-0.000049
] | {
"original_mp_id": "mp-2559",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 815,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.079592,
-0.079592
] | {
"partial_charges": [
0.075886,
-0.075886
],
"bond_order_sums": [
2.677958,
2.528011
],
"spin_moments": [
-0.00008,
-0.000046
],
"dipoles": [
[
0.00705,
-0.00509,
-0.016123
],
[
-0.008823,
0.00836,
-0.087993
]
],
"rsquared_mo... |
{
"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 14:40:46.011992+00:00",
"license": null
} | 4 | [
"C",
"Hf",
"Ta"
] | 3 | {
"Hf": 1,
"Ta": 1,
"C": 2
} | {
"Hf": 1,
"Ta": 1,
"C": 2
} | HfTaC2 | ABC2 | C-Hf-Ta | 56.189329 | 11.332207 | 14.047332 | {
"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": [
[
4.650244761,
0,
0
],
[
0.6075784767,
3.4571953669,
0
],
[
-0.1995841701,
-1.5654995703,
3.4950557577
... | -37.717042 | [
[
-1.81221275,
0.90889154,
0.47775033
],
[
0.98104373,
0.41219063,
0.77450464
],
[
2.37919629,
0.4551055,
-1.72138657
],
[
-1.54802727,
-1.77618767,
0.46913159
]
] | [
15.75548987,
-34.27390997,
235.63885942,
161.59340832,
25.95245112,
-71.15867847
] | matpes-20240214_1224285_10 | 0 | PBE | null | -7.033138 | [
2.0828932427,
1.3161327262,
2.9716775945,
2.4023562426
] | [
8.663658,
9.937266,
5.272314,
5.126762
] | [
-0.000112,
-0.000131,
-0.000079,
-0.000126
] | {
"original_mp_id": "mp-1224285",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 165,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.447436,
0.556973,
-0.532287,
-0.472122
] | {
"partial_charges": [
0.65316,
0.744998,
-0.720501,
-0.677656
],
"bond_order_sums": [
3.878798,
5.208928,
4.470983,
4.345843
],
"spin_moments": [
-0.000207,
-0.000232,
0.000005,
-0.000015
],
"dipoles": [
[
0.047033,
0.025454,
0.127854
... |
{
"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 14:42:22.042282+00:00",
"license": null
} | 40 | [
"Co",
"O"
] | 2 | {
"Co": 8,
"O": 32
} | {
"Co": 1,
"O": 4
} | CoO4 | AB4 | Co-O | 1,412.607909 | 1.156054 | 35.315198 | {
"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": [
[
8.9890142052,
0,
0
],
[
1.4415575906,
11.2591200373,
0
],
[
2.8038749466,
-5.3927542794,
13.957419037
... | -209.846048 | [
[
1.30144664,
0.68019006,
-1.28279621
],
[
-0.28441799,
-0.68616407,
-1.62391952
],
[
1.64537358,
-0.05200932,
-0.46960843
],
[
0.18132536,
-3.10520373,
-1.13937934
],
[
-0.32728447,
0.25479691,
-2.15497276
],
[
-1.07751824,
-0.... | [
-19.88848065,
-5.20586567,
-8.19275602,
2.39612654,
-4.50572384,
6.96219435
] | matpes-20240214_1079523_12 | 0.0565 | PBE | null | -3.675396 | [
1.9498687112,
1.7857293556,
1.7118677708,
3.3126053751,
2.1945259593,
1.2484624044,
1.0053286614,
3.9685650645,
1.4435243065,
2.0985465735,
1.4026544984,
0.5979246595,
1.1703611483,
0.7361000965,
1.3012052375,
1.159129958,
0.3659762311,
0.4096809817,
1.4345106049,
1.5928406171,... | [
7.690172,
7.503145,
7.691344,
7.626014,
7.64119,
7.508131,
7.513592,
7.506909,
6.513191,
6.418427,
6.157459,
6.519025,
6.017838,
6.737612,
6.467848,
6.466012,
6.005412,
6.345412,
6.370512,
6.405113,
6.095486,
6.382951,
6.614172,
6.45258,
6.163632,
6.452724,
6.6535... | [
1.061176,
0.560527,
2.021911,
0.920496,
1.354844,
1.112856,
0.788414,
0.725849,
0.306585,
-0.61106,
-0.398081,
0.259472,
-0.786565,
0.179759,
0.442574,
0.457741,
0.996294,
0.865895,
0.818676,
0.421216,
0.650484,
0.768657,
0.329134,
0.427517,
0.420867,
-0.16121,
0.... | {
"original_mp_id": "mp-1079523",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 673,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.818422,
0.914701,
0.704545,
0.86461,
0.789529,
0.886705,
0.914194,
0.92175,
-0.347142,
-0.260724,
-0.053239,
-0.329829,
0.013601,
-0.389155,
-0.28498,
-0.306096,
0.001945,
-0.217807,
-0.226554,
-0.263759,
-0.039781,
-0.254569,
-0.382745,
-0.321198,
-0.062275,
-0.2... | {
"partial_charges": [
0.91164,
1.182061,
0.983086,
0.971721,
1.09295,
1.201212,
1.168876,
1.231183,
-0.396674,
-0.339085,
-0.04994,
-0.393807,
0.011888,
-0.624988,
-0.400983,
-0.398283,
0.00224,
-0.266224,
-0.290435,
-0.335441,
-0.05... |
{
"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 14:42:02.291093+00:00",
"license": null
} | 28 | [
"F",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 8,
"Mn": 4,
"O": 2,
"F": 14
} | {
"Li": 4,
"Mn": 2,
"O": 1,
"F": 7
} | Li4Mn2OF7 | AB2C4D7 | F-Li-Mn-O | 318.936644 | 2.984652 | 11.390594 | {
"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": [
[
4.247459,
4.362273,
-0.10291
],
[
0.030713,
0.181237,
-8.537443
],
[
-4.284027,
4.399275,
-0.073196
... | -158.908768 | [
[
-0.0137139,
0.0062158,
0.00648885
],
[
-0.01568775,
0.00542081,
0.00748118
],
[
0.00626175,
0.0082986,
0.00423878
],
[
0.00349853,
0.00781841,
0.00396671
],
[
-0.00554956,
0.04530092,
0.02204996
],
[
-0.00427143,
0.04626712,
... | [
-23.62857938,
-18.80571182,
-30.84232046,
5.47862582,
-1.1000518,
-0.06458403
] | mp-753323 | 0.4353 | PBE | -2.583933 | -4.525758 | [
0.0163954993,
0.0182060082,
0.011226911,
0.0094393874,
0.0506869974,
0.0512613008,
0.0364456763,
0.0358553667,
0.6546840032,
0.5036127512,
0.672470743,
0.5118455904,
0.7208748425,
0.7271287059,
0.1329346701,
0.1355873524,
0.1203239001,
0.1225701781,
0.070277905,
0.0733056915,
... | [
2.093316,
2.093378,
2.094392,
2.094413,
2.091816,
2.091896,
2.083491,
2.08351,
11.263675,
11.469566,
11.264397,
11.469414,
7.157478,
7.158288,
7.851761,
7.851547,
7.801033,
7.801255,
7.7994,
7.799253,
7.821325,
7.821506,
7.82488,
7.824967,
7.797257,
7.797929,
7.84... | [
0.000028,
-0.000028,
0.001072,
-0.00107,
-0.000357,
0.000359,
0.000433,
-0.00043,
-3.599173,
-4.526464,
3.599524,
4.526276,
0.018894,
-0.018984,
0.063796,
-0.063805,
0.0436,
-0.043648,
0.06857,
-0.068291,
0.118804,
-0.118654,
-0.002426,
0.002246,
0.042995,
-0.043156... | {
"original_mp_id": "mp-753323",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.417616,
0.41756,
0.423202,
0.423158,
0.457072,
0.456885,
0.449669,
0.44961,
0.757844,
0.636198,
0.75801,
0.635892,
-0.620943,
-0.621105,
-0.415604,
-0.415532,
-0.352121,
-0.352231,
-0.310467,
-0.310559,
-0.339886,
-0.340069,
-0.347988,
-0.347856,
-0.34541,
-0.3455... | {
"partial_charges": [
0.83897,
0.838936,
0.842349,
0.842321,
0.855894,
0.855907,
0.853557,
0.853403,
1.290032,
1.089288,
1.289973,
1.089051,
-1.037272,
-1.037522,
-0.733025,
-0.733006,
-0.669784,
-0.669872,
-0.617945,
-0.618179,
-0.6... |
{
"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 14:41:51.582961+00:00",
"license": null
} | 22 | [
"Ge",
"Sc",
"V"
] | 3 | {
"Sc": 2,
"V": 10,
"Ge": 10
} | {
"Sc": 1,
"V": 5,
"Ge": 5
} | Sc(VGe)5 | AB5C5 | Ge-Sc-V | 326.801303 | 6.736268 | 14.854605 | {
"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": [
[
0,
0,
-5.087245
],
[
-0.003981,
-7.771065,
0
],
[
-8.268472,
-3.889748,
-2.543622
]
],
"p... | -156.540864 | [
[
-0.02306198,
-0.03188686,
0.00075199
],
[
0.02306198,
0.03188686,
-0.00075199
],
[
0.04611774,
-0.02840712,
0.00159764
],
[
-0.04611774,
0.02840712,
-0.00159764
],
[
-0.03912656,
-0.03576132,
-0.00070654
],
[
0.03912656,
0.035... | [
3.91611406,
1.17261929,
-3.67991173,
-0.08596195,
-0.08457244,
1.43702697
] | mp-1219583 | 0 | PBE | -0.426027 | -4.925717 | [
0.0393597796,
0.0393597796,
0.054188217,
0.054188217,
0.0530118751,
0.0530118751,
0.0917931185,
0.0883148064,
0.0917931185,
0.0883148064,
0.0214380231,
0.0214380231,
0.1346819353,
0.1346819353,
0.0693979616,
0.0693979616,
0.0302839811,
0.0302839811,
0.0523561,
0.0523561,
0.01... | [
9.632203,
9.632203,
10.265035,
10.265035,
10.255231,
10.255231,
10.326436,
10.327535,
10.326436,
10.327535,
10.227561,
10.227561,
14.846983,
14.848693,
14.817712,
14.819193,
14.979838,
14.979851,
15.200422,
15.200421,
15.119408,
15.119477
] | [
-0.00047,
-0.00047,
0.018344,
0.018344,
0.015033,
0.015033,
0.000085,
-0.000083,
0.000085,
-0.000083,
-0.048569,
-0.048569,
-0.000424,
-0.000425,
-0.000195,
-0.000195,
0.000767,
0.000767,
0.00051,
0.00051,
0.000856,
0.000856
] | {
"original_mp_id": "mp-1219583",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.368539,
0.368539,
0.62751,
0.62751,
0.618486,
0.618486,
0.538136,
0.537677,
0.538136,
0.537677,
0.535862,
0.535862,
-0.612404,
-0.612403,
-0.624779,
-0.624779,
-0.589702,
-0.589701,
-0.697374,
-0.697374,
-0.701952,
-0.701952
] | {
"partial_charges": [
0.939815,
0.939815,
0.558901,
0.558901,
0.563069,
0.563069,
0.441286,
0.439989,
0.441287,
0.43999,
0.52421,
0.52421,
-0.565851,
-0.565851,
-0.523981,
-0.523981,
-0.693511,
-0.69351,
-0.891192,
-0.891192,
-0.7927... |
{
"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 14:41:17.445777+00:00",
"license": null
} | 11 | [
"Co",
"Mg",
"P"
] | 3 | {
"Mg": 1,
"Co": 6,
"P": 4
} | {
"Mg": 1,
"Co": 6,
"P": 4
} | Mg(Co3P2)2 | AB4C6 | Co-Mg-P | 136.951922 | 6.084305 | 12.450175 | {
"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": [
[
3.7829010651,
0,
0
],
[
-0.7876864047,
6.2830415528,
0
],
[
1.8185858677,
-0.4761809385,
5.7619995101
... | -66.960916 | [
[
0.46634237,
-0.19059808,
-0.02731053
],
[
-0.21935031,
-0.7829808,
-0.9162116
],
[
-0.9821872,
0.13504686,
-0.4446239
],
[
-0.83818259,
1.03117697,
-0.26490966
],
[
-0.24340052,
-0.00907928,
-0.60893228
],
[
-0.72316441,
-0.22... | [
8.62427799,
36.09335667,
74.35891219,
-73.53139517,
40.27170595,
28.67621644
] | matpes-20240214_1102283_5 | 0 | PBE | null | -4.491392 | [
0.5045281947,
1.2249968113,
1.0865632806,
1.3550103784,
0.6558389803,
1.0112335489,
0.5039094019,
1.1911596459,
2.0459304544,
1.2064665287,
1.6815313036
] | [
6.439571,
9.135496,
8.972951,
9.017105,
8.994646,
8.820232,
8.963822,
5.628872,
5.402767,
5.272808,
5.35173
] | [
0.000017,
0.001573,
0.004203,
0.003005,
0.00301,
0.002585,
0.000062,
0.000611,
0.000035,
-0.00005,
-0.000127
] | {
"original_mp_id": "mp-1102283",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 122,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.38706,
0.367495,
0.283687,
0.34156,
0.34479,
0.389676,
0.317158,
-0.58633,
-0.614621,
-0.565783,
-0.664692
] | {
"partial_charges": [
1.010868,
0.082987,
0.005759,
0.02231,
0.058989,
0.297442,
0.097126,
-0.531815,
-0.415823,
-0.29209,
-0.335755
],
"bond_order_sums": [
1.78324,
4.243536,
3.763035,
4.146921,
4.022879,
3.730657,
3.711023,
4.512211,
... |
{
"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 14:40:35.121378+00:00",
"license": null
} | 7 | [
"Cr",
"Te",
"Ti"
] | 3 | {
"Ti": 2,
"Cr": 1,
"Te": 4
} | {
"Ti": 2,
"Cr": 1,
"Te": 4
} | Ti2CrTe4 | AB2C4 | Cr-Te-Ti | 172.98589 | 6.317572 | 24.71227 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.352414,
0,
0
],
[
6.293291,
3.801643,
0
],
[
3.327497,
0.927028,
6.188842
]
],
"pbc": [... | -41.3189 | [
[
0.0116657,
0.00325002,
0.0063008
],
[
-0.00598733,
-0.00166805,
-0.0378019
],
[
0.04153916,
0.01157266,
0.00270248
],
[
0.02487041,
0.0069288,
0.02341237
],
[
-0.03828666,
-0.01066652,
-0.0473956
],
[
0.00401499,
0.00111856,
... | [
0.33625403,
-3.44526779,
-2.89405711,
0.04109106,
0.14749258,
1.14216768
] | matpes-20240214_1217137_0 | 0 | PBE | null | -4.061828 | [
0.0136510537,
0.0383094526,
0.0432056903,
0.0348523261,
0.0618545543,
0.0459095422,
0.0398865478
] | [
8.816485,
8.757527,
11.20803,
6.801671,
6.731451,
6.875132,
6.809704
] | [
0.464236,
0.164009,
3.382241,
-0.025341,
-0.026029,
0.009138,
-0.021084
] | {
"original_mp_id": "mp-1217137",
"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"
} | [
0.407586,
0.428091,
0.308923,
-0.294071,
-0.277382,
-0.302802,
-0.270345
] | {
"partial_charges": [
0.814003,
0.83917,
0.611099,
-0.543922,
-0.519308,
-0.637497,
-0.563545
],
"bond_order_sums": [
3.049974,
3.070573,
2.887207,
3.105996,
3.184018,
3.342034,
3.119758
],
"spin_moments": [
0.490504,
0.168891,
3.401172,
... |
{
"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 14:40:50.330558+00:00",
"license": null
} | 4 | [
"Be",
"Pd",
"Ru"
] | 3 | {
"Be": 2,
"Pd": 1,
"Ru": 1
} | {
"Be": 2,
"Pd": 1,
"Ru": 1
} | Be2PdRu | ABC2 | Be-Pd-Ru | 45.062066 | 8.310214 | 11.265516 | {
"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": [
[
2.7321076733,
0,
0
],
[
-0.7642030798,
6.6302182192,
0
],
[
0.3337791763,
-0.8106886565,
2.4876281536
... | -22.007749 | [
[
-0.22724864,
0.50170312,
0.1866218
],
[
-0.07236592,
-0.13075632,
-0.09947472
],
[
-0.22282447,
-0.91038063,
0.18436735
],
[
0.52243903,
0.53943383,
-0.27151442
]
] | [
52.27638924,
46.00023209,
60.30714112,
-98.48709907,
-55.72419573,
99.89120888
] | matpes-20240214_1097702_4 | 0 | PBE | null | -4.689612 | [
0.5815287278,
0.1795251,
0.9552146124,
0.7985308243
] | [
2.676345,
2.697207,
11.078033,
15.548416
] | [
-0.001613,
-0.001866,
0.001867,
0.220538
] | {
"original_mp_id": "mp-1097702",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 263,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.010368,
0.035559,
0.113815,
-0.159742
] | {
"partial_charges": [
0.161608,
0.267551,
-0.095628,
-0.333532
],
"bond_order_sums": [
2.495392,
2.514441,
3.63028,
4.748533
],
"spin_moments": [
-0.003563,
-0.001405,
0.008258,
0.215636
],
"dipoles": [
[
-0.006397,
0.048826,
0.015587
... |
{
"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 14:40:35.308978+00:00",
"license": null
} | 4 | [
"Eu",
"Fe",
"Mg"
] | 3 | {
"Eu": 1,
"Mg": 2,
"Fe": 1
} | {
"Eu": 1,
"Mg": 2,
"Fe": 1
} | EuMg2Fe | ABC2 | Eu-Fe-Mg | 93.160371 | 4.570546 | 23.290093 | {
"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": [
[
3.1663760973,
0,
0
],
[
-1.4184924186,
3.2008727668,
0
],
[
-0.4568942886,
1.6882579821,
9.1917943102
... | -20.678098 | [
[
-0.05510969,
0.01853383,
-0.00095568
],
[
0.08943518,
0.0716583,
-0.30039302
],
[
0.27874016,
-0.56231227,
0.9823015
],
[
-0.31306564,
0.47212015,
-0.68095279
]
] | [
-1.59907436,
-22.6523418,
43.64188457,
-53.81364438,
-2.45899693,
9.19578197
] | matpes-20240214_1067840_2 | 0 | PBE | null | -1.966577 | [
0.0581506157,
0.3215113215,
1.1656789449,
0.885778885
] | [
16.515663,
8.083933,
7.005514,
15.39489
] | [
6.659418,
0.065736,
-0.033102,
2.074593
] | {
"original_mp_id": "mp-1067840",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 103,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.024022,
0.074977,
0.061375,
-0.11233
] | {
"partial_charges": [
0.367761,
-0.128854,
0.492148,
-0.731055
],
"bond_order_sums": [
3.190782,
2.060165,
2.204141,
3.505835
],
"spin_moments": [
7.728913,
0.018448,
-0.053946,
1.073231
],
"dipoles": [
[
0.007522,
-0.005206,
0.326569
... |
{
"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 14:40:17.480016+00:00",
"license": null
} | 3 | [
"Cd",
"Ce"
] | 2 | {
"Ce": 1,
"Cd": 2
} | {
"Ce": 1,
"Cd": 2
} | CeCd2 | AB2 | Cd-Ce | 99.0189 | 6.119981 | 33.0063 | {
"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": [
[
4.8159841758,
0,
0
],
[
-0.4765671784,
5.9735994226,
0
],
[
0.48277873,
0.4638999904,
3.4418897159
... | -4.277709 | [
[
-0.49817955,
-0.35918935,
0.16155954
],
[
-1.66970589,
-0.77010486,
0.17905348
],
[
2.16788544,
1.12929421,
-0.34061301
]
] | [
63.39240341,
136.26661003,
36.899908,
-128.21758724,
-82.04550694,
158.67598324
] | matpes-20240214_866189_11 | 0 | PBE | null | -0.937928 | [
0.6350601059,
1.8474413125,
2.4680052505
] | [
11.137324,
12.419148,
12.443528
] | [
1.542922,
0.059229,
0.068707
] | {
"original_mp_id": "mp-866189",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.035004,
0.020563,
0.014442
] | {
"partial_charges": [
0.585164,
-0.288623,
-0.296541
],
"bond_order_sums": [
3.733369,
3.258086,
3.359242
],
"spin_moments": [
1.640564,
0.013474,
0.016819
],
"dipoles": [
[
0.005244,
-0.001876,
0.000337
],
[
-0.081455,
-0.2500... |
{
"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 14:41:18.976435+00:00",
"license": null
} | 5 | [
"C",
"Ga",
"Ni"
] | 3 | {
"Ga": 1,
"Ni": 3,
"C": 1
} | {
"Ga": 1,
"Ni": 3,
"C": 1
} | GaNi3C | ABC3 | C-Ga-Ni | 54.054726 | 7.919937 | 10.810945 | {
"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": [
[
2.7705611971,
0,
0
],
[
0.8585173841,
20.9649600538,
0
],
[
-0.2875898962,
-6.9233201831,
0.9306189377
... | -27.347846 | [
[
0.28359296,
0.97684849,
-0.14480885
],
[
-0.00883129,
0.31950681,
0.33825928
],
[
-0.33795801,
-0.6101788,
0.17210764
],
[
-0.22716629,
-0.53056822,
-0.30571598
],
[
0.29036263,
-0.15560828,
-0.05984209
]
] | [
35.75535714,
8.80157568,
31.03509533,
-5.336706,
7.33628654,
-18.61300056
] | matpes-20240214_1206991_9 | 0 | PBE | null | -5.006823 | [
1.0274373667,
0.4653836416,
0.7184391583,
0.6531228214,
0.3348215487
] | [
12.498925,
15.884307,
16.1806,
15.491216,
4.94495
] | [
-0.000061,
0.000178,
-0.000045,
-0.000087,
0.000003
] | {
"original_mp_id": "mp-1206991",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 779,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.138903,
0.103778,
0.118713,
0.348331,
-0.431918
] | {
"partial_charges": [
0.308737,
0.067355,
-0.224177,
0.518767,
-0.670681
],
"bond_order_sums": [
3.497597,
3.582099,
3.566548,
3.53263,
3.933631
],
"spin_moments": [
-0.00005,
0.000169,
-0.000031,
-0.000099,
0
],
"dipoles": [
[
0.01928... |
{
"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 14:41:59.468227+00:00",
"license": null
} | 11 | [
"Ba",
"Mg",
"O",
"Sb",
"Yb"
] | 5 | {
"Ba": 2,
"Yb": 1,
"Mg": 1,
"Sb": 1,
"O": 6
} | {
"Ba": 2,
"Yb": 1,
"Mg": 1,
"Sb": 1,
"O": 6
} | Ba2YbMgSbO6 | ABCD2E6 | Ba-Mg-O-Sb-Yb | 181.703543 | 6.303486 | 16.518504 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.772422,
0.354812,
3.035415
],
[
2.258669,
5.323997,
3.035409
],
[
0.000024,
0.000009,
6.070772
... | -68.481848 | [
[
-0.00373511,
-0.00258672,
-2e-8
],
[
0.0036963,
0.00264595,
2e-8
],
[
0.00005388,
0.000145,
0
],
[
0.00004252,
-0.00005471,
0
],
[
0.00017375,
-0.00005047,
0
],
[
0.20705315,
-0.29285257,
-0.40314197
],
[
0.2070563... | [
15.2881738,
18.46629443,
33.95374128,
0.00006988,
0.00019883,
-4.49435555
] | mp-2240232 | 0 | PBE | -2.098782 | -4.836389 | [
0.0045433652,
0.0045457326,
0.000154687,
0.0000692902,
0.0001809317,
0.5395897355,
0.5395908313,
0.5396197609,
0.5352277129,
0.5396186559,
0.5354155501
] | [
8.539643,
8.539714,
22.322105,
6.35781,
2.892654,
7.416174,
7.416176,
7.416263,
7.341616,
7.416259,
7.341584
] | [
0.000007,
0.000007,
-0.000203,
0.000002,
-0.000008,
-0.000004,
-0.000004,
-0.000004,
-0.000003,
-0.000004,
-0.000004
] | {
"original_mp_id": "mp-2240232",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.780089,
0.780082,
1.059809,
0.727725,
0.578184,
-0.697243,
-0.69725,
-0.697251,
-0.568449,
-0.697253,
-0.568444
] | {
"partial_charges": [
1.310205,
1.310218,
1.499562,
1.309453,
1.588754,
-1.183373,
-1.183392,
-1.183398,
-1.142308,
-1.183395,
-1.142326
],
"bond_order_sums": [
1.654762,
1.654739,
2.73439,
1.54244,
4.361617,
2.109435,
2.109508,
2.10948,... |
{
"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 14:41:38.175147+00:00",
"license": null
} | 8 | [
"C",
"Cr",
"Cs"
] | 3 | {
"Cs": 1,
"Cr": 1,
"C": 6
} | {
"Cs": 1,
"Cr": 1,
"C": 6
} | CsCrC6 | ABC6 | C-Cr-Cs | 130.172414 | 3.277973 | 16.271552 | {
"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": [
[
4.8274796622,
0,
0
],
[
-1.2148990925,
4.8812381331,
0
],
[
0.8401702157,
0.4746146018,
5.524188748
... | -55.468459 | [
[
-0.3639202,
-0.63314534,
-0.1813055
],
[
-2.07655982,
2.12383909,
-2.66999406
],
[
3.25146385,
-0.9807175,
0.4439588
],
[
-0.92969684,
-3.39845279,
-1.61069333
],
[
-0.07003197,
1.87341359,
0.61438686
],
[
0.45806543,
1.518758... | [
68.15206161,
147.17962721,
100.18638162,
23.65934005,
-16.48868516,
0.72212187
] | matpes-20240214_1147742_2 | 0 | PBE | null | -5.288852 | [
0.7524510734,
3.9939531102,
3.4250435616,
3.8740354391,
1.9728289763,
3.7468227038,
2.6366612353,
4.3968733981
] | [
8.207078,
10.856193,
4.011106,
4.698277,
4.205701,
4.294159,
4.186066,
4.54142
] | [
0.04233,
2.525433,
0.062577,
0.127244,
0.099251,
0.139115,
0.062733,
-0.167247
] | {
"original_mp_id": "mp-1147742",
"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"
} | [
0.85159,
0.660986,
-0.396622,
-0.124546,
-0.100541,
-0.14985,
-0.205777,
-0.53524
] | {
"partial_charges": [
0.832839,
0.950257,
-0.631769,
-0.00431,
-0.009622,
0.174627,
-0.423412,
-0.888609
],
"bond_order_sums": [
1.247831,
3.641358,
4.049483,
4.238106,
4.066973,
4.249907,
3.72285,
3.963417
],
"spin_moments": [
0.030728,
... |
{
"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 14:40:38.116849+00:00",
"license": null
} | 5 | [
"B",
"Co",
"O"
] | 3 | {
"Co": 1,
"B": 1,
"O": 3
} | {
"Co": 1,
"B": 1,
"O": 3
} | CoBO3 | ABC3 | B-Co-O | 47.818229 | 4.08873 | 9.563646 | {
"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": [
[
8.8183979661,
0,
0
],
[
0.0371262541,
7.1515233132,
0
],
[
1.5880552461,
1.927731726,
0.7582374512
... | -35.417273 | [
[
-1.01142891,
-1.37275366,
0.33131678
],
[
-0.21736496,
-0.03292366,
-0.78260666
],
[
-1.08021389,
2.0079061,
-0.15428539
],
[
2.47762139,
-0.51835412,
-0.01206536
],
[
-0.16861363,
-0.08387467,
0.61764063
]
] | [
-68.35403444,
-122.79942095,
-22.10109212,
28.23691365,
-15.49595983,
-12.70685051
] | matpes-20240214_1183397_71 | 0 | PBE | null | -5.763847 | [
1.7370123372,
0.8128989344,
2.2852467998,
2.5312930132,
0.645713144
] | [
7.723387,
0.657751,
7.054577,
7.142663,
7.421623
] | [
1.669386,
0.000236,
0.107873,
0.106361,
0.116147
] | {
"original_mp_id": "mp-1183397",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 972,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.768181,
0.039835,
-0.298311,
-0.319381,
-0.190323
] | {
"partial_charges": [
1.002914,
0.997973,
-0.618479,
-0.707509,
-0.674899
],
"bond_order_sums": [
2.583428,
3.107915,
2.181524,
2.453395,
2.218939
],
"spin_moments": [
1.827746,
0.000599,
0.056363,
0.055781,
0.059515
],
"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 14:40:12.902650+00:00",
"license": null
} | 4 | [
"Au",
"S"
] | 2 | {
"Au": 2,
"S": 2
} | {
"Au": 1,
"S": 1
} | AuS | AB | Au-S | 243.837486 | 3.119421 | 60.959372 | {
"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": [
[
4.5336727756,
0,
0
],
[
1.610055345,
9.0425673539,
0
],
[
-2.4685501078,
0.1308044571,
5.9478300283
... | -12.498237 | [
[
-0.41471207,
-0.05858552,
0.09394012
],
[
-0.32151682,
0.69166103,
0.66456468
],
[
0.06947199,
-0.67865923,
-0.008125
],
[
0.66675691,
0.04558372,
-0.7503798
]
] | [
-3.13002009,
-6.75839465,
-0.97583662,
-1.32218527,
-2.05890138,
1.99272029
] | matpes-20240214_984598_7 | 0.2708 | PBE | null | -2.586704 | [
0.4292354952,
1.0116393922,
0.6822541487,
1.0048445137
] | [
10.761151,
10.835478,
6.160111,
6.24326
] | [
0.000016,
0.000035,
0.00002,
0.00001
] | {
"original_mp_id": "mp-984598",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.333365,
0.229725,
-0.234733,
-0.328357
] | {
"partial_charges": [
0.289463,
0.131652,
-0.137615,
-0.2835
],
"bond_order_sums": [
3.291708,
2.71239,
2.304793,
3.365594
],
"spin_moments": [
0.000029,
0.000035,
0.000013,
0.000005
],
"dipoles": [
[
0.010193,
0.031337,
-0.056634
... |
{
"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 14:42:29.622085+00:00",
"license": null
} | 28 | [
"Mg",
"Se",
"Tm"
] | 3 | {
"Tm": 8,
"Mg": 4,
"Se": 16
} | {
"Tm": 2,
"Mg": 1,
"Se": 4
} | Tm2MgSe4 | AB2C4 | Mg-Se-Tm | 717.481227 | 6.276779 | 25.62433 | {
"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": [
[
3.967653,
0,
0
],
[
0,
13.034087,
0
],
[
0,
0,
13.873826
]
],
"pbc": [
true,
... | -134.936715 | [
[
0,
-0.15075411,
-0.1351599
],
[
0,
0.15075411,
0.1351599
],
[
0,
0.15075411,
-0.1351599
],
[
0,
-0.15075411,
0.1351599
],
[
0,
-0.28597041,
0.04420538
],
[
0,
0.28597041,
-0.04420538
],
[
0,
0.28597041,
0.0... | [
10.74036895,
14.99602182,
3.85438272,
0,
0,
0
] | mp-1232081 | 0 | PBE | -1.458833 | -3.768588 | [
0.2024722209,
0.2024722209,
0.2024722209,
0.2024722209,
0.2893668796,
0.2893668796,
0.2893668796,
0.2893668796,
0.1088869656,
0.1088869656,
0.1088869656,
0.1088869656,
0.2244285658,
0.2244285658,
0.2244285658,
0.2244285658,
0.1508323558,
0.1508323558,
0.1508323558,
0.1508323558... | [
21.357745,
21.357745,
21.357745,
21.357745,
21.367721,
21.367721,
21.367721,
21.367721,
6.384964,
6.384964,
6.384964,
6.384964,
7.371673,
7.371673,
7.371673,
7.371673,
7.137126,
7.137126,
7.137126,
7.137126,
7.107109,
7.107109,
7.107109,
7.107109,
7.273663,
7.273663... | [
1.629019,
1.629019,
1.629019,
1.629019,
1.611996,
1.611996,
1.611996,
1.611996,
0.002649,
0.002649,
0.002649,
0.002649,
0.048179,
0.048179,
0.048179,
0.048179,
0.090309,
0.090309,
0.090309,
0.090309,
0.101098,
0.101098,
0.101098,
0.101098,
0.077568,
0.077568,
0.07... | {
"original_mp_id": "mp-1232081",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.647834,
0.647834,
0.647834,
0.647834,
0.63942,
0.63942,
0.63942,
0.63942,
0.449352,
0.449352,
0.449352,
0.449352,
-0.409204,
-0.409204,
-0.409204,
-0.409204,
-0.457235,
-0.457235,
-0.457235,
-0.457235,
-0.454413,
-0.454413,
-0.454413,
-0.454413,
-0.415754,
-0.4157... | {
"partial_charges": [
1.435344,
1.435344,
1.435344,
1.435344,
1.442947,
1.442947,
1.442947,
1.442947,
1.280603,
1.280603,
1.280603,
1.280603,
-1.129212,
-1.129212,
-1.129212,
-1.129212,
-0.982836,
-0.982836,
-0.982836,
-0.982836,
-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 14:41:57.119471+00:00",
"license": null
} | 16 | [
"Al",
"Cu",
"In",
"Se"
] | 4 | {
"Al": 1,
"In": 3,
"Cu": 4,
"Se": 8
} | {
"Al": 1,
"In": 3,
"Cu": 4,
"Se": 8
} | AlIn3(CuSe2)4 | AB3C4D8 | Al-Cu-In-Se | 394.130844 | 5.297213 | 24.633178 | {
"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": [
[
5.829573,
-0.000225,
-0.000146
],
[
2.914533,
2.91342,
5.801249
],
[
2.914982,
-8.740634,
5.801232
... | -62.135253 | [
[
-0.00139456,
-0.00340163,
-0.00075505
],
[
-0.00671205,
-0.00202865,
0.00292793
],
[
0.01840128,
-0.04846882,
0.04182924
],
[
-0.02395683,
0.04859633,
-0.04107719
],
[
-0.01457486,
-0.11342692,
-0.00066073
],
[
0.0219078,
0.11... | [
-0.62217916,
-0.48821653,
1.44331289,
-0.11094815,
0.0030163,
-0.01127563
] | mp-1229179 | 0.047 | PBE | -0.484468 | -3.381928 | [
0.00375313,
0.0075986716,
0.0666147051,
0.0679916799,
0.1143613977,
0.1171953179,
0.0905038724,
0.0916319972,
0.0942783964,
0.0665890716,
0.1020592076,
0.0265527144,
0.0902307312,
0.0835329291,
0.0216726684,
0.0937467249
] | [
0.984904,
12.023768,
12.023087,
12.010641,
16.65019,
16.646836,
16.646175,
16.649884,
6.93319,
6.654685,
6.926489,
6.66248,
6.930722,
6.661893,
6.666634,
6.928419
] | [
0,
0,
0,
0,
0.000002,
0.000002,
0.000001,
0.000002,
-0.000001,
-0.000001,
-0.000001,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1229179",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.047435,
0.24185,
0.246444,
0.260517,
0.243904,
0.24545,
0.243216,
0.247957,
-0.20151,
-0.243073,
-0.19958,
-0.244182,
-0.200527,
-0.243546,
-0.245996,
-0.19836
] | {
"partial_charges": [
0.820632,
0.740345,
0.74571,
0.764695,
0.344202,
0.347831,
0.343583,
0.34399,
-0.570023,
-0.543353,
-0.56479,
-0.547012,
-0.565861,
-0.546718,
-0.549209,
-0.564023
],
"bond_order_sums": [
3.094498,
2.990556,
2.96338... |
{
"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 14:42:34.575379+00:00",
"license": null
} | 36 | [
"Hf",
"P"
] | 2 | {
"Hf": 24,
"P": 12
} | {
"Hf": 2,
"P": 1
} | Hf2P | AB2 | Hf-P | 657.455217 | 11.758289 | 18.262645 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnnm",
"number": 58,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.58496007,
0,
0
],
[
0,
12.21962583,
0
],
[
0,
0,
15.00803885
]
],
"pbc": [
true,
... | -339.157676 | [
[
0,
-0.02151795,
0.05178743
],
[
0,
0.02151795,
-0.05178743
],
[
0,
-0.02151795,
-0.05178743
],
[
0,
0.02151795,
0.05178743
],
[
0,
0.04142622,
-0.01334213
],
[
0,
-0.04142622,
0.01334213
],
[
0,
0.04142622,
... | [
15.5901076,
18.45178631,
19.76746308,
0,
0,
0
] | mp-504659 | 0 | PBE | -1.004642 | -6.463365 | [
0.0560799436,
0.0560799436,
0.0560799436,
0.0560799436,
0.0435217662,
0.0435217662,
0.0435217662,
0.0435217662,
0.0340822561,
0.0340822561,
0.0340822561,
0.0340822561,
0.0174897187,
0.0174897187,
0.0174897187,
0.0174897187,
0.0245842899,
0.0245842899,
0.0245842899,
0.0245842899... | [
9.07444,
9.074408,
9.07444,
9.074408,
8.861318,
8.861318,
8.861319,
8.861319,
9.404312,
9.402325,
9.402324,
9.404284,
8.822424,
8.822425,
8.822424,
8.822424,
9.022406,
9.022377,
9.022377,
9.022378,
9.465478,
9.467729,
9.465478,
9.467729,
6.749541,
6.749541,
6.7495... | [
0,
0,
0,
0,
0,
0,
0,
0,
-0.000004,
-0.000004,
-0.000004,
-0.000004,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0,
0,
0,
... | {
"original_mp_id": "mp-504659",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.382587,
0.382582,
0.382587,
0.382587,
0.535159,
0.535155,
0.535159,
0.535159,
0.24917,
0.249174,
0.249167,
0.249181,
0.537394,
0.537399,
0.537394,
0.537377,
0.430809,
0.430806,
0.430809,
0.430821,
0.285593,
0.285593,
0.285593,
0.285587,
-0.842378,
-0.842363,
-0.... | {
"partial_charges": [
0.459106,
0.459096,
0.459103,
0.459102,
0.699287,
0.699286,
0.699285,
0.699281,
0.083044,
0.083063,
0.083042,
0.083062,
0.718353,
0.71835,
0.718353,
0.718308,
0.580123,
0.580117,
0.580123,
0.580169,
0.185431,
... |
{
"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 14:42:36.508727+00:00",
"license": null
} | 16 | [
"Ca",
"Cs",
"Mg"
] | 3 | {
"Cs": 1,
"Ca": 1,
"Mg": 14
} | {
"Cs": 1,
"Ca": 1,
"Mg": 14
} | CsCaMg14 | ABC14 | Ca-Cs-Mg | 430.655826 | 1.979022 | 26.915989 | {
"crystal_system": "Hexagonal",
"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.81608529,
0,
0
],
[
-3.40804265,
5.90290229,
0
],
[
0,
0,
10.7035962
]
],
"pbc": [
... | -21.394425 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.03010372,
-0.01738039,
0
],
[
0.04872312,
0.0281303,
0
],
[
0,
0.03476077,
0
],
[
0,
-0.0562606,
0
],
[
0.03010372,
-0.01738039,
0
],
[
-0.04872312,
0.0281303,
0... | [
-5.63793385,
-5.63793247,
-0.02903166,
0,
0,
0
] | mp-1028191 | 0 | PBE | 0.161119 | -1.318418 | [
0,
0,
0.0347607813,
0.0562606097,
0.03476077,
0.0562606,
0.0347607813,
0.0562606097,
0.0319123868,
0.0319123868,
0.0319123771,
0.0319123771,
0.0319123868,
0.0319123868,
0.01769681,
0.01769681
] | [
8.956616,
8.923917,
8.076402,
8.136301,
8.089018,
8.1346,
8.085978,
8.135134,
8.167007,
8.166294,
8.15595,
8.155679,
8.170862,
8.171836,
7.737185,
7.737221
] | [
0.000071,
0.00002,
0.000022,
0.000059,
0.000022,
0.000059,
0.000022,
0.000059,
0.000026,
0.000026,
0.000026,
0.000026,
0.000026,
0.000026,
0.000012,
0.000012
] | {
"original_mp_id": "mp-1028191",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.190454,
-0.131309,
0.016554,
-0.039312,
0.016554,
-0.039312,
0.016559,
-0.039308,
-0.009912,
-0.009912,
-0.00991,
-0.00991,
-0.00991,
-0.00991,
0.034293,
0.034293
] | {
"partial_charges": [
0.147073,
0.302433,
-0.031056,
-0.039794,
-0.031054,
-0.039794,
-0.031039,
-0.039799,
-0.042776,
-0.042776,
-0.042776,
-0.042775,
-0.042776,
-0.042777,
0.009843,
0.009843
],
"bond_order_sums": [
2.171362,
2.05758,
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 14:41:30.736907+00:00",
"license": null
} | 16 | [
"Mg",
"Sn",
"W"
] | 3 | {
"Mg": 12,
"Sn": 2,
"W": 2
} | {
"Mg": 6,
"Sn": 1,
"W": 1
} | Mg6SnW | ABC6 | Mg-Sn-W | 327.756208 | 4.543331 | 20.484763 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.972444,
0,
0
],
[
0,
6.214729,
0
],
[
0,
0,
10.606176
]
],
"pbc": [
true,
t... | -48.043936 | [
[
0,
0.02512452,
-0.01533928
],
[
0,
-0.02512452,
-0.01533928
],
[
0,
0,
-0.00992037
],
[
0,
0.029199,
0.05445136
],
[
0,
-0.029199,
0.05445136
],
[
0,
0,
-0.0273828
],
[
0,
0.02512452,
-0.01533928
],
[
... | [
-2.27361076,
-4.79147884,
-2.33013006,
0,
0,
0
] | matpes-20240214_1021387_0 | 0 | PBE | null | -2.338955 | [
0.0294369668,
0.0294369668,
0.00992037,
0.0617861814,
0.0617861814,
0.0273828,
0.0294369668,
0.0294369668,
0.00992037,
0.0617861814,
0.0617861814,
0.0273828,
0.04810819,
0.04810819,
0.00718722,
0.00718722
] | [
6.820798,
6.820798,
7.788001,
6.85938,
6.85938,
7.084878,
6.820798,
6.820798,
7.788001,
6.85938,
6.85938,
7.084878,
15.844285,
15.844284,
17.922482,
17.922482
] | [
0.001278,
0.001278,
0.006678,
-0.00061,
-0.00061,
-0.00059,
0.001278,
0.001278,
0.006678,
-0.00061,
-0.00061,
-0.00059,
0.011969,
0.011969,
0.097343,
0.097343
] | {
"original_mp_id": "mp-1021387",
"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"
} | [
0.04758,
0.047584,
0.108643,
0.05388,
0.053883,
-0.005536,
0.047583,
0.047586,
0.108639,
0.053879,
0.053876,
-0.005535,
-0.377371,
-0.377377,
0.071343,
0.071344
] | {
"partial_charges": [
0.388076,
0.388084,
0.240975,
0.382264,
0.382272,
0.068447,
0.388086,
0.388079,
0.240966,
0.382267,
0.382257,
0.068449,
-0.769664,
-0.769667,
-1.080448,
-1.080442
],
"bond_order_sums": [
2.097666,
2.097668,
2.007768... |
{
"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 14:42:05.989277+00:00",
"license": null
} | 13 | [
"F",
"Hg",
"O",
"Si"
] | 4 | {
"Si": 1,
"Hg": 2,
"O": 4,
"F": 6
} | {
"Si": 1,
"Hg": 2,
"O": 4,
"F": 6
} | SiHg2(O2F3)2 | AB2C4D6 | F-Hg-O-Si | 178.493645 | 5.649323 | 13.73028 | {
"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": [
[
4.793957,
-0.077841,
-2.112494
],
[
-1.1819,
4.566718,
-2.064414
],
[
-0.095663,
0.064157,
8.194103
... | -55.515921 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.1593331,
-0.03172292,
-0.01684371
],
[
0.1593331,
0.03172292,
0.01684371
],
[
-0.04526994,
-0.08459338,
0.00404161
],
[
0.04526994,
0.08459338,
-0.00404161
],
[... | [
-4.59400205,
-4.83702438,
-2.40101399,
0.00354234,
1.36510066,
-2.75349531
] | mp-1103920 | 0.156 | PBE | -1.456111 | -3.527211 | [
0,
0,
0,
0.1633312309,
0.1633312309,
0.0960299017,
0.0960299017,
0.0449806095,
0.0449806095,
0.0257500992,
0.0257500992,
0.0318081179,
0.0318081179
] | [
0.73901,
10.940824,
10.841682,
6.051493,
6.050138,
6.298378,
6.298376,
7.802055,
7.802036,
7.784056,
7.784062,
7.803946,
7.803946
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1103920",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.225932,
0.665158,
0.730914,
-0.045099,
-0.045098,
-0.134956,
-0.134956,
-0.208258,
-0.208259,
-0.203577,
-0.203578,
-0.219111,
-0.219111
] | {
"partial_charges": [
1.675958,
0.824045,
0.954219,
-0.005839,
-0.005837,
-0.217568,
-0.217568,
-0.505844,
-0.505845,
-0.493019,
-0.49302,
-0.504841,
-0.504841
],
"bond_order_sums": [
3.996078,
1.759506,
1.76867,
2.091094,
2.091094,
2.27... |
{
"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 14:42:21.602607+00:00",
"license": null
} | 16 | [
"Ga",
"Tb"
] | 2 | {
"Tb": 10,
"Ga": 6
} | {
"Tb": 5,
"Ga": 3
} | Tb5Ga3 | A3B5 | Ga-Tb | 413.320847 | 8.065608 | 25.832553 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mcm",
"number": 140,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.82295999,
3.82268304,
7.07276223
],
[
3.82268304,
-3.82295999,
7.07276223
],
[
3.82181777,
3.82181777,
... | -106.413973 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05622147,
0.05622147,
-0.08169081
],
[
-0.06353478,
-0.06353478,
-0.07860764
],
[
-0.04324819,
0.01994897,
-0.1257824
],
[
0.01994897,
-0.04324819,
-0.1257824
],
[
-0.05622147,
-0.05... | [
8.76605037,
8.76605037,
16.16233796,
-0.1852713,
-0.1852713,
-0.16396097
] | mp-1188342 | 0 | PBE | 0.386497 | -2.540881 | [
0,
0,
0.1139960342,
0.1193838247,
0.1344975074,
0.1344975074,
0.1139960342,
0.1193838247,
0.1344975074,
0.1344975074,
0.0223574012,
0.0223574012,
0.1043987002,
0.1043987002,
0.0776673078,
0.0776673078
] | [
17.958353,
17.958353,
18.022399,
18.042424,
18.015143,
18.015143,
18.022407,
18.042432,
18.015151,
18.015151,
14.909946,
14.909946,
14.521632,
14.497814,
14.546384,
14.507324
] | [
5.868999,
5.868999,
5.998272,
5.937146,
-0.734799,
-0.734799,
5.998273,
5.937147,
-0.7348,
-0.7348,
0.073606,
0.073606,
0.027652,
0.027663,
0.06607,
0.065107
] | {
"original_mp_id": "mp-1188342",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.391971,
0.391966,
0.363549,
0.363526,
0.313235,
0.313232,
0.363548,
0.36351,
0.313227,
0.313224,
-0.530107,
-0.530107,
-0.604143,
-0.604146,
-0.611242,
-0.611243
] | {
"partial_charges": [
0.773168,
0.773156,
0.678496,
0.678865,
0.678441,
0.67844,
0.678495,
0.678847,
0.678432,
0.678431,
-1.395507,
-1.395507,
-1.044459,
-1.044464,
-1.047416,
-1.047418
],
"bond_order_sums": [
2.822477,
2.822487,
2.88875... |
{
"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 14:41:34.567107+00:00",
"license": null
} | 10 | [
"Cu",
"In",
"Tb"
] | 3 | {
"Tb": 4,
"In": 2,
"Cu": 4
} | {
"Tb": 2,
"In": 1,
"Cu": 2
} | Tb2InCu2 | AB2C2 | Cu-In-Tb | 210.519853 | 8.830564 | 21.051985 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mbm",
"number": 127,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.46898899,
0.00000285,
0
],
[
0.00000285,
7.46898899,
0
],
[
0,
0,
3.7737178
]
],
"pbc":... | -61.841593 | [
[
0.08512623,
0.08512623,
0
],
[
-0.08512623,
-0.08512623,
0
],
[
0.05909693,
-0.05909693,
0
],
[
-0.05909693,
0.05909693,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01925273,
0.01925273,
0
],
[
-0.01925273,
... | [
21.92872939,
21.92872939,
20.97184448,
0,
0,
-0.83959787
] | mp-1079779 | 0 | PBE | -0.366991 | -3.467087 | [
0.120386669,
0.120386669,
0.0835756799,
0.0835756799,
0,
0,
0.0272274719,
0.0272274719,
0.0013480142,
0.0013480142
] | [
17.741989,
17.742009,
17.738743,
17.738764,
13.645164,
13.645164,
17.919891,
17.961302,
17.912766,
17.954204
] | [
-5.931854,
-5.931856,
-5.927931,
-5.927933,
-0.046108,
-0.046108,
-0.062086,
-0.063,
-0.080936,
-0.081946
] | {
"original_mp_id": "mp-1079779",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.189906,
0.189906,
0.190241,
0.190241,
-0.361739,
-0.361739,
-0.009992,
-0.009992,
-0.008416,
-0.008416
] | {
"partial_charges": [
1.008209,
1.008209,
1.008615,
1.008615,
-0.573443,
-0.573443,
-0.724897,
-0.724897,
-0.718484,
-0.718484
],
"bond_order_sums": [
2.896624,
2.896624,
2.902891,
2.902891,
3.308272,
3.308272,
3.243374,
3.243374,
3.2359... |
{
"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 14:41:14.112130+00:00",
"license": null
} | 8 | [
"F",
"N",
"Ta"
] | 3 | {
"Ta": 1,
"N": 1,
"F": 6
} | {
"Ta": 1,
"N": 1,
"F": 6
} | TaNF6 | ABC6 | F-N-Ta | 398.055968 | 1.288802 | 49.756996 | {
"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": [
[
5.0536231787,
0,
0
],
[
-0.4075160147,
13.9505535229,
0
],
[
1.4789421789,
1.2131326062,
5.6461166171
... | -45.734328 | [
[
-1.79172508,
-1.71737796,
4.73165484
],
[
1.77596545,
-0.13030034,
-1.01683056
],
[
0.07573303,
-0.41716243,
-0.3428677
],
[
-0.14881975,
1.39185157,
-1.11400978
],
[
0.72788542,
0.18831203,
-1.35444637
],
[
-0.0010003,
0.6669... | [
19.71817416,
-17.55274447,
8.45829145,
1.18603401,
-13.63723114,
-0.28542677
] | matpes-20240214_1179212_10 | 0.7946 | PBE | null | -4.551896 | [
5.3430537471,
2.050603776,
0.5452689653,
1.788970626,
1.5491299411,
0.7228722876,
0.7146735959,
0.3854254906
] | [
8.042494,
4.788991,
7.600892,
7.578465,
7.224546,
7.59925,
7.607792,
7.557571
] | [
0.011644,
1.449362,
0.079425,
0.091886,
0.267587,
0.025647,
0.02551,
0.049639
] | {
"original_mp_id": "mp-1179212",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 455,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.537197,
-0.040805,
-0.335351,
-0.314934,
0.114338,
-0.321346,
-0.341263,
-0.297837
] | {
"partial_charges": [
2.157814,
0.01314,
-0.480112,
-0.449307,
0.094018,
-0.456512,
-0.473638,
-0.405401
],
"bond_order_sums": [
4.30791,
1.862439,
0.968169,
0.814181,
1.485349,
0.967214,
0.972452,
1.023105
],
"spin_moments": [
0.030855,
... |
{
"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 14:41:09.159405+00:00",
"license": null
} | 4 | [
"Na",
"Pb",
"Tl"
] | 3 | {
"Na": 2,
"Tl": 1,
"Pb": 1
} | {
"Na": 2,
"Tl": 1,
"Pb": 1
} | Na2TlPb | ABC2 | Na-Pb-Tl | 1,090.875533 | 0.696506 | 272.718883 | {
"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": [
[
4.9482017327,
0,
0
],
[
2.095902646,
14.6006741596,
0
],
[
-1.8429530208,
8.219930977,
15.099233289
... | -6.567305 | [
[
-0.11044767,
0.11198083,
0.08603428
],
[
0.04093525,
0.02115515,
-0.3367705
],
[
0.06678572,
0.09528418,
-0.27003218
],
[
0.00272669,
-0.22842016,
0.52076839
]
] | [
-1.30133151,
-0.21813132,
-1.01326281,
0.84311039,
-0.2550959,
0.07557159
] | matpes-20240214_1096009_2 | 0 | PBE | null | -1.32501 | [
0.1792771358,
0.3399082299,
0.2940353475,
0.5686676713
] | [
6.400458,
6.433883,
13.650433,
14.515226
] | [
0.04317,
0.05224,
0.204061,
0.031724
] | {
"original_mp_id": "mp-1096009",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 15,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.211313,
0.185543,
-0.234927,
-0.161929
] | {
"partial_charges": [
0.36709,
0.265493,
-0.352957,
-0.279626
],
"bond_order_sums": [
0.931523,
0.891606,
2.139782,
1.9236
],
"spin_moments": [
0.085748,
0.069197,
0.149706,
0.026085
],
"dipoles": [
[
0.001203,
0.262208,
0.075278
]... |
{
"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 14:41:39.640752+00:00",
"license": null
} | 10 | [
"Ba",
"O",
"Se",
"Sr",
"Tb"
] | 5 | {
"Ba": 1,
"Sr": 1,
"Tb": 1,
"Se": 1,
"O": 6
} | {
"Ba": 1,
"Sr": 1,
"Tb": 1,
"Se": 1,
"O": 6
} | BaSrTbSeO6 | ABCDE6 | Ba-O-Se-Sr-Tb | 203.180337 | 4.567159 | 20.318034 | {
"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": [
[
9.5208705484,
0,
0
],
[
-4.1341818062,
2.9642211453,
0
],
[
0.2507552679,
-1.2743338211,
7.1993687018
... | -66.747962 | [
[
0.49791418,
-0.30285482,
0.16340362
],
[
-0.27090803,
-0.30479855,
0.00282278
],
[
0.48000922,
-0.76528125,
-2.32357892
],
[
-0.03831733,
1.56782419,
1.59028305
],
[
0.61527962,
-0.03298037,
0.23151185
],
[
-1.09263681,
1.7170... | [
45.66833597,
57.74175217,
17.79225306,
-5.26687733,
1.8888044,
-18.4538683
] | matpes-20240214_1517448_11 | 0 | PBE | null | -4.883818 | [
0.6052605354,
0.4078005455,
2.4930068673,
2.2335042171,
0.6582206714,
2.0362855232,
2.0282374897,
1.2372760142,
2.2595938632,
0.8976378963
] | [
8.526618,
8.38813,
17.06265,
3.829881,
7.109574,
7.138225,
7.115549,
7.339914,
7.148309,
7.34115
] | [
-0.003339,
-0.014935,
5.87788,
-0.200261,
-0.135139,
-0.181617,
-0.207561,
0.014975,
-0.083768,
0.025169
] | {
"original_mp_id": "mp-1517448",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 787,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.914499,
0.913265,
1.299388,
0.727984,
-0.455494,
-0.55847,
-0.525234,
-0.885305,
-0.526821,
-0.903811
] | {
"partial_charges": [
1.279815,
1.484645,
1.77706,
1.515373,
-0.878489,
-0.95907,
-0.868153,
-1.235806,
-0.882919,
-1.232456
],
"bond_order_sums": [
2.142923,
1.486837,
2.563305,
4.953603,
1.797117,
2.111359,
2.052956,
1.712194,
2.192415... |
{
"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 14:42:14.071818+00:00",
"license": null
} | 36 | [
"Ba",
"Hf",
"O",
"Sn"
] | 4 | {
"Ba": 2,
"Hf": 8,
"Sn": 2,
"O": 24
} | {
"Ba": 1,
"Hf": 4,
"Sn": 1,
"O": 12
} | BaHf4SnO12 | ABC4D12 | Ba-Hf-O-Sn | 620.148213 | 6.222801 | 17.226339 | {
"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": [
[
5.7807098051,
0,
0
],
[
-2.7877294442,
5.7388144444,
0
],
[
0.6343332697,
2.9413002755,
18.6935655773
... | -303.336943 | [
[
0.08120782,
-0.56395183,
-0.33477086
],
[
0.338805,
0.40051291,
-0.11780678
],
[
0.76727213,
-0.19768134,
-0.40868406
],
[
-1.07214395,
0.38469745,
-0.02323308
],
[
2.20097828,
1.01138718,
2.15274109
],
[
-0.35638549,
-0.88056... | [
12.17057175,
49.09061536,
-2.19106778,
-12.67407129,
-20.18724884,
38.29616039
] | matpes-20240214_1518088_0 | 0 | PBE | null | -6.505248 | [
0.6608387892,
0.5376596103,
0.8915195424,
1.1393088052,
3.2406023541,
1.5750707382,
0.532528148,
1.0942911199,
2.907429231,
0.8806539049,
0.3092995012,
0.530856872,
2.1316884222,
0.4119692209,
1.412418236,
1.56978409,
0.5556065154,
0.7562107594,
1.2463517252,
2.1186223136,
1.... | [
8.362906,
8.351367,
7.485049,
7.530578,
7.444626,
7.605457,
7.483478,
7.563286,
7.490887,
7.506074,
11.720258,
11.738779,
7.146243,
7.174222,
7.206331,
7.204859,
7.211603,
7.207359,
7.195516,
7.273329,
7.232788,
7.292096,
7.117494,
7.197565,
7.178782,
7.223963,
7.... | [
0.00108,
0.006111,
-0.012569,
-0.007869,
-0.005919,
-0.010065,
-0.002699,
-0.006345,
-0.010915,
-0.009314,
-0.003783,
-0.001402,
0.277724,
0.072005,
0.005518,
0.047012,
0.138916,
0.0251,
0.141789,
0.053217,
0.014412,
0.016062,
0.299067,
0.030275,
0.057771,
0.050607,... | {
"original_mp_id": "mp-1518088",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 540,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.965785,
1.097367,
1.391436,
1.407886,
1.467467,
1.400556,
1.506908,
1.414813,
1.429752,
1.412176,
0.828364,
0.6929,
-0.659141,
-0.5563,
-0.494199,
-0.688589,
-0.730828,
-0.561886,
-0.635622,
-0.651696,
-0.715877,
-0.719572,
-0.568506,
-0.861806,
-0.546664,
-0.7471... | {
"partial_charges": [
1.539974,
1.529346,
2.069172,
2.000793,
2.169075,
1.828236,
2.086366,
1.794054,
2.101643,
2.061261,
1.832811,
1.649388,
-0.997312,
-0.955195,
-0.953839,
-0.936901,
-1.052735,
-0.975387,
-0.934796,
-1.052813,
-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 14:41:27.889584+00:00",
"license": null
} | 4 | [
"Fe",
"Rh",
"Sn"
] | 3 | {
"Fe": 1,
"Sn": 1,
"Rh": 2
} | {
"Fe": 1,
"Sn": 1,
"Rh": 2
} | FeSnRh2 | ABC2 | Fe-Rh-Sn | 61.68693 | 10.239002 | 15.421733 | {
"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": [
[
5.4194807748,
0,
0
],
[
0.2808155216,
4.9817267622,
0
],
[
-2.758235304,
-1.5940243801,
2.2848388588
... | -26.923737 | [
[
-0.32504236,
-0.18780995,
-0.19694323
],
[
0.15684752,
1.12292487,
-0.90104958
],
[
-0.26986965,
-0.54560721,
1.17977311
],
[
0.43806449,
-0.38950771,
-0.0817803
]
] | [
8.29383777,
0.276585,
5.87833486,
0.65834061,
-28.88255417,
-38.96673533
] | matpes-20240214_1097141_17 | 0 | PBE | null | -5.014487 | [
0.4239242255,
1.4482581793,
1.3275471542,
0.5918655008
] | [
13.551671,
13.417291,
15.542711,
15.488327
] | [
2.925727,
-0.072048,
0.319468,
0.392745
] | {
"original_mp_id": "mp-1097141",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 735,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.129671,
-0.359781,
0.121702,
0.108408
] | {
"partial_charges": [
0.192853,
0.371631,
-0.286579,
-0.277906
],
"bond_order_sums": [
3.280332,
4.422535,
4.217715,
4.177699
],
"spin_moments": [
2.723825,
-0.043117,
0.402771,
0.482415
],
"dipoles": [
[
-0.019476,
-0.003216,
-0.01324... |
{
"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 14:40:44.527058+00:00",
"license": null
} | 3 | [
"Ru",
"Sb",
"Ta"
] | 3 | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | TaSbRu | ABC | Ru-Sb-Ta | 62.552907 | 10.718749 | 20.850969 | {
"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": [
[
4.352258622,
0,
0
],
[
2.563912075,
3.9320212668,
0
],
[
2.3653568532,
1.0974833772,
3.6552488383
... | -25.836132 | [
[
-0.72001065,
-0.48918309,
0.20909899
],
[
-0.48272221,
0.66090138,
0.72033706
],
[
1.20273286,
-0.17171829,
-0.92943604
]
] | [
-17.99104885,
-85.8232858,
-89.66405176,
39.43476158,
-22.55858791,
-73.27085972
] | matpes-20240214_31454_57 | 0.4899 | PBE | null | -6.383717 | [
0.8952305956,
1.0902737482,
1.529674755
] | null | null | {
"original_mp_id": "mp-31454",
"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"
} | 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 14:41:42.731261+00:00",
"license": null
} | 14 | [
"Cr",
"Cs",
"Te"
] | 3 | {
"Cs": 1,
"Cr": 5,
"Te": 8
} | {
"Cs": 1,
"Cr": 5,
"Te": 8
} | CsCr5Te8 | AB5C8 | Cr-Cs-Te | 422.784071 | 5.552434 | 30.198862 | {
"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": [
[
10.7120249312,
0,
0
],
[
2.6118219388,
3.85329024,
0
],
[
3.1660990443,
-0.9314706054,
10.2427204202
... | -69.634773 | [
[
0.29991516,
-0.00752359,
-0.31513362
],
[
-0.37173501,
-0.77717884,
0.43475965
],
[
0.44138146,
-0.00270668,
-0.00567671
],
[
-0.54152718,
0.09289123,
0.04614798
],
[
-0.07857948,
-0.30194397,
-0.56139487
],
[
0.86795853,
-0.0... | [
28.03003229,
48.34224242,
67.01219304,
23.87161097,
-7.08528835,
-56.25301784
] | matpes-20240214_866025_1 | 0 | PBE | null | -2.643623 | [
0.435103328,
0.9649921348,
0.4414262615,
0.5513711122,
0.6422687099,
1.0948261468,
0.6250633964,
1.3851323289,
1.8678078818,
1.121063349,
1.1501039587,
1.1470693527,
0.9355758561,
0.9690536814
] | [
8.263343,
11.347154,
11.263978,
11.246512,
11.230644,
11.359109,
6.694471,
6.567084,
6.354872,
6.372303,
6.669483,
6.474449,
6.574452,
6.582146
] | [
-0.01093,
3.78159,
3.982609,
3.781665,
3.766721,
3.555926,
-0.020645,
-0.019573,
0.11854,
0.053577,
0.016342,
0.120184,
-0.15833,
-0.098602
] | {
"original_mp_id": "mp-866025",
"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"
} | [
0.505081,
0.278921,
0.291675,
0.302298,
0.302724,
0.271233,
-0.271717,
-0.246722,
-0.184162,
-0.120871,
-0.315659,
-0.165842,
-0.338982,
-0.307977
] | {
"partial_charges": [
0.779888,
0.415372,
0.543844,
0.513412,
0.551054,
0.37418,
-0.535983,
-0.404335,
-0.257021,
-0.228992,
-0.525008,
-0.304706,
-0.467847,
-0.453859
],
"bond_order_sums": [
1.153679,
3.016267,
2.672729,
2.678275,
2.734... |
{
"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 14:40:47.603512+00:00",
"license": null
} | 4 | [
"Ce",
"K"
] | 2 | {
"K": 3,
"Ce": 1
} | {
"K": 3,
"Ce": 1
} | K3Ce | AB3 | Ce-K | 400.423168 | 1.067473 | 100.105792 | {
"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": [
[
14.2184713095,
0,
0
],
[
2.0272932517,
11.2300021732,
0
],
[
1.5042210073,
-2.3737594034,
2.5077627696
... | -5.70886 | [
[
0.05684293,
-0.03713342,
-0.0870478
],
[
-0.14067994,
-0.29667747,
-0.19954214
],
[
0.03690419,
0.07687192,
0.12015692
],
[
0.04693282,
0.25693897,
0.16643301
]
] | [
23.67022298,
29.00458056,
31.5932892,
-0.71169716,
2.48058342,
-2.93574167
] | matpes-20240214_1185298_26 | 0 | PBE | null | -0.934405 | [
0.1103962366,
0.3842205517,
0.1473393931,
0.3097099784
] | [
8.897352,
8.748081,
8.831606,
12.522961
] | [
-0.016501,
-0.023026,
-0.0147,
1.602717
] | {
"original_mp_id": "mp-1185298",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 57,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.053849,
0.068961,
0.04094,
-0.16375
] | {
"partial_charges": [
0.031207,
0.12483,
0.083821,
-0.239858
],
"bond_order_sums": [
1.189793,
1.206775,
1.214729,
2.745859
],
"spin_moments": [
-0.020692,
-0.035939,
-0.025646,
1.630768
],
"dipoles": [
[
0.002679,
0.006955,
0.02713
... |
{
"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 14:40:57.264677+00:00",
"license": null
} | 6 | [
"C",
"Se"
] | 2 | {
"C": 2,
"Se": 4
} | {
"C": 1,
"Se": 2
} | CSe2 | AB2 | C-Se | 173.72993 | 3.248451 | 28.954988 | {
"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": [
[
3.3918284433,
0,
0
],
[
-1.864385061,
6.4150292704,
0
],
[
0.7549992444,
0.6279876709,
7.9843970495
... | -25.909034 | [
[
0.39872695,
0.685428,
0.07582127
],
[
-0.46409187,
-0.52416776,
-2.89582649
],
[
-0.13899333,
-1.64545179,
-0.91013224
],
[
-0.66768723,
-0.26959077,
-0.70222408
],
[
0.33232726,
0.56591229,
3.14640727
],
[
0.53971821,
1.18787... | [
-23.750295,
42.50110562,
69.46534525,
44.75048985,
9.57661583,
6.03012689
] | matpes-20240214_1071625_24 | 0 | PBE | null | -3.374927 | [
0.7965824432,
2.9792522828,
1.8855162246,
1.0057853046,
3.2141214719,
1.831941419
] | [
4.617019,
4.630793,
5.593572,
5.760025,
5.555073,
5.843519
] | [
0.003632,
0.008388,
0.000753,
0.003995,
0.008658,
0.002303
] | {
"original_mp_id": "mp-1071625",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 712,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.1225,
-0.133898,
0.115991,
0.026091,
0.108266,
0.00605
] | {
"partial_charges": [
-0.183167,
-0.193412,
0.172901,
0.028339,
0.178073,
-0.002734
],
"bond_order_sums": [
3.646233,
3.71262,
2.766959,
2.986181,
3.099732,
2.774315
],
"spin_moments": [
0.002941,
0.006771,
0.000967,
0.004074,
0.010665,
... |
{
"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 14:40:52.079023+00:00",
"license": null
} | 11 | [
"O",
"Pr",
"Pt",
"Sr"
] | 4 | {
"Sr": 2,
"Pr": 2,
"Pt": 1,
"O": 6
} | {
"Sr": 2,
"Pr": 2,
"Pt": 1,
"O": 6
} | Sr2Pr2PtO6 | AB2C2D6 | O-Pr-Pt-Sr | 224.51316 | 5.533344 | 20.410287 | {
"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": [
[
9.5721588585,
0,
0
],
[
4.4523068929,
3.1439748401,
0
],
[
-0.4241017553,
-1.4052074187,
7.4602407658
... | -74.221136 | [
[
0.65671866,
0.03695287,
1.03104983
],
[
-0.00667181,
-0.30299078,
-0.17648904
],
[
-0.16643107,
-0.05486989,
0.5466031
],
[
-0.43786399,
-0.39084562,
0.17610097
],
[
0.30584787,
-0.08079565,
0.54916682
],
[
-1.02985532,
-0.449... | [
-18.03566134,
-12.88162937,
-52.31264504,
0.50968892,
-16.06066561,
-32.77835031
] | matpes-20240214_1218742_1 | 0.0396 | PBE | null | -5.466059 | [
1.2229916864,
0.3507082934,
0.5740078003,
0.612777875,
0.6337626155,
1.6721704168,
0.5563408372,
1.097406635,
1.2383346034,
1.0565851302,
0.8667117946
] | [
8.435897,
8.487937,
11.097742,
11.066619,
9.744943,
7.092899,
7.294609,
7.082567,
7.022274,
7.328339,
7.346173
] | [
0.005381,
0.012368,
1.86443,
1.975228,
0.181078,
0.033061,
-0.028397,
0.011553,
0.00412,
-0.033583,
-0.025251
] | {
"original_mp_id": "mp-1218742",
"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"
} | [
0.839498,
0.745134,
1.179094,
1.220295,
0.541119,
-0.72399,
-0.868124,
-0.741352,
-0.554715,
-0.801623,
-0.835337
] | {
"partial_charges": [
1.413473,
1.309924,
1.65516,
1.737975,
0.093165,
-0.944643,
-1.130973,
-0.884723,
-0.83851,
-1.194578,
-1.21627
],
"bond_order_sums": [
1.568469,
1.81841,
2.922666,
2.636194,
3.90067,
2.038399,
1.805798,
2.327542,
... |
{
"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 14:40:52.203043+00:00",
"license": null
} | 11 | [
"Ba",
"H",
"I",
"O"
] | 4 | {
"Ba": 1,
"H": 3,
"I": 1,
"O": 6
} | {
"Ba": 1,
"H": 3,
"I": 1,
"O": 6
} | BaH3IO6 | ABC3D6 | Ba-H-I-O | 171.694278 | 3.513184 | 15.608571 | {
"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": [
[
5.1651231295,
0,
0
],
[
1.7193755509,
6.3377723425,
0
],
[
-1.7629194383,
2.3764851313,
5.2449156489
... | -55.883676 | [
[
-0.08491513,
0.82298897,
0.01296518
],
[
0.4891781,
0.12017087,
0.18943313
],
[
0.24399638,
0.08029008,
0.19516774
],
[
0.49363441,
0.65699651,
-0.38579898
],
[
0.26892258,
-0.29423093,
2.61977638
],
[
-0.02657453,
0.43286206,... | [
-0.5693432,
22.45931075,
37.6013707,
-9.67164439,
-28.15527574,
-7.15570473
] | matpes-20240214_1227990_7 | 1.9712 | PBE | null | -3.791106 | [
0.8274596787,
0.5381646238,
0.3226006465,
0.9078326927,
2.6499282019,
1.0920472061,
0.7444490652,
1.257068755,
1.0902256645,
1.283593308,
0.7022644068
] | [
8.323818,
0.358394,
0.371408,
0.43471,
3.887277,
7.081909,
7.092236,
7.051538,
7.214777,
7.097126,
7.086807
] | [
0.000019,
0.000001,
0.000002,
0.000008,
0.000039,
0.000013,
0.000013,
0.000027,
0.000034,
0.000034,
0.000025
] | {
"original_mp_id": "mp-1227990",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 768,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.003032,
0.294844,
0.28934,
0.314687,
1.258592,
-0.516005,
-0.564401,
-0.481917,
-0.595226,
-0.511901,
-0.491044
] | {
"partial_charges": [
1.515196,
0.411481,
0.393965,
0.367001,
1.966712,
-0.78555,
-0.803021,
-0.788226,
-0.790461,
-0.752995,
-0.734102
],
"bond_order_sums": [
1.625769,
0.932003,
0.942125,
0.957798,
6.165432,
1.931257,
1.916923,
1.7919,... |
{
"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 14:40:13.713642+00:00",
"license": null
} | 2 | [
"Cr",
"Ru"
] | 2 | {
"Cr": 1,
"Ru": 1
} | {
"Cr": 1,
"Ru": 1
} | CrRu | AB | Cr-Ru | 27.231577 | 9.333732 | 13.615788 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0452667838,
0,
0
],
[
0.6653656261,
2.9904503711,
0
],
[
-0.073753503,
-0.6244952906,
2.9902730219
... | -17.628901 | [
[
0.00959574,
0.34917665,
0.22169847
],
[
-0.00959574,
-0.34917665,
-0.22169847
]
] | [
45.96053911,
43.31907502,
127.86954252,
170.18479368,
-53.49146866,
-189.47179542
] | matpes-20240214_1226177_20 | 0 | PBE | null | -5.246926 | [
0.4137228816,
0.4137228816
] | [
11.330178,
14.669821
] | [
1.843953,
-0.004389
] | {
"original_mp_id": "mp-1226177",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 528,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.121775,
-0.121775
] | {
"partial_charges": [
0.600328,
-0.600328
],
"bond_order_sums": [
3.989626,
5.21922
],
"spin_moments": [
1.818099,
0.021466
],
"dipoles": [
[
-0.014092,
-0.016979,
0.017987
],
[
0.026362,
0.025766,
-0.038861
]
],
"rsquared_mo... |
{
"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 14:40:44.168936+00:00",
"license": null
} | 2 | [
"Cs",
"Ho"
] | 2 | {
"Cs": 1,
"Ho": 1
} | {
"Cs": 1,
"Ho": 1
} | CsHo | AB | Cs-Ho | 98.078958 | 5.042549 | 49.039479 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7767715742,
0,
0
],
[
0.0631029048,
3.6395905569,
0
],
[
0.232793954,
-2.0426864514,
7.1351415449
... | -6.247985 | [
[
0.00147681,
-0.0257892,
-0.31407809
],
[
-0.00147681,
0.0257892,
0.31407809
]
] | [
14.23691164,
16.57707582,
15.24797505,
2.93764026,
-1.59224631,
0.38769946
] | matpes-20240214_1183937_3 | 0 | PBE | null | -0.906171 | [
0.3151385575,
0.3151385575
] | [
8.766887,
21.233113
] | [
0.133159,
3.562945
] | {
"original_mp_id": "mp-1183937",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.070844,
-0.070844
] | {
"partial_charges": [
0.112729,
-0.112729
],
"bond_order_sums": [
1.843799,
2.515117
],
"spin_moments": [
0.06706,
3.629044
],
"dipoles": [
[
0.002705,
0.01918,
0.02745
],
[
-0.004463,
-0.037824,
-0.027854
]
],
"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 14:41:42.008805+00:00",
"license": null
} | 33 | [
"H",
"N",
"O",
"Se"
] | 4 | {
"H": 15,
"Se": 3,
"N": 3,
"O": 12
} | {
"H": 5,
"Se": 1,
"N": 1,
"O": 4
} | H5SeNO4 | ABC4D5 | H-N-O-Se | 349.840754 | 2.306884 | 10.601235 | {
"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": [
[
-4.674055,
0,
0
],
[
-0.014896,
-7.612516,
0
],
[
2.282395,
3.795445,
9.832147
]
],
"pbc"... | -168.000354 | [
[
0.01373314,
-0.13537548,
0.01075972
],
[
-0.00755346,
-0.13328237,
-0.0108516
],
[
-0.01704868,
-0.00491614,
-0.00720642
],
[
0.02166869,
0.00135993,
0.01497145
],
[
-0.06825859,
0.04680392,
-0.03168704
],
[
0.06675501,
0.0387... | [
1.70724373,
-0.15771314,
-1.51699953,
-0.01760344,
2.41521472,
0.22706626
] | mp-1224688 | 3.4822 | PBE | -0.67052 | -3.66521 | [
0.136495023,
0.1339365601,
0.0191509376,
0.0263728241,
0.0886222914,
0.0845592162,
0.1497042991,
0.1544706364,
0.0283421671,
0.0247190752,
0.0380332731,
0.0455481441,
0.056611138,
0.1156371792,
0.121369194,
0.0584593507,
0.0631214552,
0.0893179929,
0.0061125918,
0.2268533801,
... | [
0.486823,
0.48717,
0.494075,
0.48901,
0.498721,
0.495467,
0.496125,
0.516301,
0.521407,
0.504948,
0.349878,
0.350046,
0.347936,
0.492614,
0.486127,
3.40283,
3.405386,
3.381476,
6.125432,
6.157848,
6.148132,
7.01388,
7.014639,
7.068927,
7.009828,
7.039068,
7.036886... | [
0,
0,
0.000001,
0,
-0.000001,
-0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
-0.000001,
0,
0.000001,
-0.000002,
0,
-0.000001,
0.000001,
0.000002,
-0.000002,
0,
0,
-0.000001,
0,
-0.000001,
0.000001,
0.000001,
0,
0.000001
] | {
"original_mp_id": "mp-1224688",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.313108,
0.312372,
0.316438,
0.316515,
0.315588,
0.315614,
0.323819,
0.323666,
0.315231,
0.314598,
0.280118,
0.279581,
0.282329,
0.309883,
0.311317,
0.789232,
0.788912,
0.812808,
-0.73738,
-0.734192,
-0.736324,
-0.404991,
-0.405147,
-0.407308,
-0.380569,
-0.389571,... | {
"partial_charges": [
0.359883,
0.361156,
0.3595,
0.361273,
0.351534,
0.352162,
0.358983,
0.356922,
0.349277,
0.34961,
0.365961,
0.365198,
0.370991,
0.350916,
0.355334,
1.643235,
1.645058,
1.675041,
-0.685587,
-0.686576,
-0.693255,
... |
{
"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 14:41:00.223042+00:00",
"license": null
} | 3 | [
"Cd",
"Ce",
"Cu"
] | 3 | {
"Ce": 1,
"Cd": 1,
"Cu": 1
} | {
"Ce": 1,
"Cd": 1,
"Cu": 1
} | CeCdCu | ABC | Cd-Ce-Cu | 104.866928 | 5.004929 | 34.955643 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8090702773,
0,
0
],
[
0.2744556515,
12.7385674113,
0
],
[
-0.0000548307,
-0.0831910747,
2.9305919412
... | -9.305107 | [
[
-0.00940167,
0.16615939,
0.01550484
],
[
0.0233375,
-0.2250168,
-0.02294446
],
[
-0.01393583,
0.05885741,
0.00743962
]
] | [
29.86014442,
11.50168428,
5.7564552,
1.0395217,
-0.03372731,
-1.46722942
] | matpes-20240214_1206698_24 | 0 | PBE | null | -2.539158 | [
0.1671458475,
0.2273843606,
0.0609405449
] | [
11.489343,
12.200384,
17.310274
] | [
0.284538,
0.035936,
0.046304
] | {
"original_mp_id": "mp-1206698",
"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"
} | [
-0.176696,
0.094324,
0.082372
] | {
"partial_charges": [
0.270926,
-0.113414,
-0.157511
],
"bond_order_sums": [
4.645591,
2.870826,
2.132023
],
"spin_moments": [
0.333698,
0.013969,
0.019111
],
"dipoles": [
[
-0.000044,
0.034331,
0.000866
],
[
0.000969,
-0.21429... |
{
"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 14:41:21.760764+00:00",
"license": null
} | 4 | [
"U"
] | 1 | {
"U": 4
} | {
"U": 1
} | U | A | U | 107.641594 | 14.687865 | 26.910398 | {
"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": [
[
6.6570835337,
0,
0
],
[
0.1591461831,
7.773430988,
0
],
[
-0.2385653095,
3.9516960738,
2.0800959312
... | -39.765621 | [
[
1.10305012,
-0.01598857,
0.07048971
],
[
-1.09805208,
0.04132634,
-0.05545474
],
[
-0.85170298,
0.16727995,
-0.60694246
],
[
0.84670494,
-0.19261773,
0.59190749
]
] | [
-5.24117972,
-31.9929958,
-81.47021337,
8.05034405,
-22.48596009,
-6.81112874
] | matpes-20240214_1056699_1 | 0 | PBE | null | -5.297094 | [
1.1054157593,
1.100227915,
1.0591315771,
1.0508878732
] | [
14.10747,
14.099326,
13.892467,
13.900738
] | [
0.132712,
0.130747,
1.416568,
1.42009
] | {
"original_mp_id": "mp-1056699",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 660,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.086723,
-0.083168,
0.086161,
0.08373
] | {
"partial_charges": [
-0.042262,
-0.03021,
0.040817,
0.031655
],
"bond_order_sums": [
8.026058,
7.999916,
6.61519,
6.623047
],
"spin_moments": [
0.115896,
0.113998,
1.432853,
1.437369
],
"dipoles": [
[
0.192338,
0.02242,
-0.075614
... |
{
"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 14:41:21.770689+00:00",
"license": null
} | 4 | [
"Fe",
"S",
"Tl"
] | 3 | {
"Tl": 1,
"Fe": 1,
"S": 2
} | {
"Tl": 1,
"Fe": 1,
"S": 2
} | TlFeS2 | ABC2 | Fe-S-Tl | 94.564497 | 5.695685 | 23.641124 | {
"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": [
[
3.6245521683,
0,
0
],
[
-0.0925242042,
3.6005198958,
0
],
[
-0.424568834,
-0.4473433556,
7.2461704551
... | -18.962985 | [
[
-0.14811943,
0.07265351,
-0.22909325
],
[
-0.06985952,
-1.23465493,
-0.03735702
],
[
-0.1685094,
0.89098937,
0.29371448
],
[
0.38648834,
0.27101205,
-0.02726421
]
] | [
-2.44931515,
-9.43174494,
38.30185733,
-1.82332669,
-23.45302744,
-5.04311217
] | matpes-20240214_12776_3 | 0 | PBE | null | -3.423979 | [
0.282314745,
1.2371938796,
0.9531661299,
0.4728256606
] | [
12.542821,
13.18594,
6.634467,
6.636773
] | [
0.037972,
1.853754,
0.120592,
0.070518
] | {
"original_mp_id": "mp-12776",
"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"
} | [
0.206967,
0.399431,
-0.300878,
-0.305519
] | {
"partial_charges": [
0.360133,
0.536075,
-0.453695,
-0.442512
],
"bond_order_sums": [
2.001629,
3.777892,
2.971558,
3.03123
],
"spin_moments": [
0.025227,
1.884378,
0.107664,
0.065568
],
"dipoles": [
[
0.000125,
-0.029661,
-0.015944
... |
{
"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 14:41:48.733628+00:00",
"license": null
} | 12 | [
"F",
"O",
"V"
] | 3 | {
"V": 4,
"O": 4,
"F": 4
} | {
"V": 1,
"O": 1,
"F": 1
} | VOF | ABC | F-O-V | 126.749585 | 4.503544 | 10.562465 | {
"crystal_system": "Orthorhombic",
"symbol": "P2_12_12_1",
"number": 19,
"point_group": "222",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.332771,
0,
0
],
[
0,
3.780413,
0
],
[
0,
0,
10.060089
]
],
"pbc": [
true,
t... | -91.927005 | [
[
0.07026366,
0.02738865,
0.21343604
],
[
0.07026366,
-0.02738865,
-0.21343604
],
[
-0.07026366,
0.02738865,
-0.21343604
],
[
-0.07026366,
-0.02738865,
0.21343604
],
[
0.05820879,
-0.02288306,
-0.19161903
],
[
0.05820879,
0.0228... | [
-78.3138751,
-78.67050846,
-62.05146851,
0,
0,
0
] | mp-753200 | 0.2601 | PBE | -2.412582 | -5.794857 | [
0.2263670984,
0.2263670984,
0.2263670984,
0.2263670984,
0.2015682275,
0.2015682275,
0.2015682275,
0.2015682275,
0.0841204578,
0.0841204578,
0.0841204578,
0.0841204578
] | [
9.120464,
9.120464,
9.120464,
9.120464,
7.128921,
7.128921,
7.128921,
7.128921,
7.750615,
7.750615,
7.750615,
7.750615
] | [
1.917199,
1.917199,
1.917199,
1.917199,
0.031049,
0.031049,
0.031049,
0.031049,
0.051743,
0.051743,
0.051743,
0.051743
] | {
"original_mp_id": "mp-753200",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.067498,
1.0675,
1.0675,
1.067502,
-0.699627,
-0.699627,
-0.699627,
-0.699627,
-0.367873,
-0.367873,
-0.367873,
-0.367873
] | {
"partial_charges": [
1.773081,
1.773085,
1.773084,
1.773088,
-1.133782,
-1.133782,
-1.133783,
-1.133783,
-0.639302,
-0.639303,
-0.639302,
-0.639302
],
"bond_order_sums": [
2.204426,
2.204424,
2.204425,
2.204423,
2.178299,
2.178299,
2.17... |
{
"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 14:41:25.046014+00:00",
"license": null
} | 6 | [
"Cu",
"Pr"
] | 2 | {
"Pr": 2,
"Cu": 4
} | {
"Pr": 1,
"Cu": 2
} | PrCu2 | AB2 | Cu-Pr | 140.882297 | 6.317669 | 23.480383 | {
"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": [
[
3.8862560171,
0,
0
],
[
1.4010393965,
5.1107511103,
0
],
[
1.1473672868,
2.1321898781,
7.0931686253
... | -24.56991 | [
[
0.33473017,
-0.04129204,
-0.45388897
],
[
-0.3327446,
0.05677366,
0.46304869
],
[
0.15991687,
-0.45028743,
-0.01979352
],
[
-0.14653372,
0.44124307,
0.01062462
],
[
1.18302356,
0.14669128,
-0.39840296
],
[
-1.19839228,
-0.1531... | [
-18.87199211,
-16.86273211,
-22.31091613,
-27.94732875,
-31.80792459,
46.6969552
] | matpes-20240214_1071904_4 | 0 | PBE | null | -3.227658 | [
0.5654772465,
0.5730238273,
0.4782509366,
0.4650596311,
1.2568961746,
1.2721338879
] | [
11.843342,
11.83902,
17.571281,
17.573641,
17.582736,
17.589981
] | [
-2.455179,
-2.459747,
-0.055967,
-0.05522,
-0.103542,
-0.108529
] | {
"original_mp_id": "mp-1071904",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 695,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.028413,
0.027782,
-0.005146,
-0.005348,
-0.022539,
-0.023162
] | {
"partial_charges": [
0.866675,
0.868029,
-0.457759,
-0.457185,
-0.407246,
-0.412515
],
"bond_order_sums": [
2.998021,
2.997232,
2.565047,
2.562639,
3.324576,
3.329102
],
"spin_moments": [
-2.602074,
-2.605617,
0.001875,
0.002246,
-0.017177,... |
{
"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 14:42:01.565386+00:00",
"license": null
} | 26 | [
"Ba",
"Fe",
"O",
"Y"
] | 4 | {
"Ba": 2,
"Y": 2,
"Fe": 8,
"O": 14
} | {
"Ba": 1,
"Y": 1,
"Fe": 4,
"O": 7
} | BaYFe4O7 | ABC4D7 | Ba-Fe-O-Y | 389.803436 | 4.784838 | 14.99244 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3mc",
"number": 186,
"point_group": "6mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.272667,
-5.668426,
0
],
[
3.272667,
5.668426,
0
],
[
0,
0,
10.506338
]
],
"pbc": [
... | -201.241807 | [
[
0,
0,
0.12451139
],
[
0,
0,
0.12451139
],
[
0,
0,
0.27936651
],
[
0,
0,
0.27936651
],
[
0,
0.51116954,
-0.7786006
],
[
-0.44268577,
0.25558477,
-0.7786006
],
[
0.44268577,
0.25558477,
-0.7786006
],
[
... | [
-65.66231304,
-65.66232415,
-70.18428233,
0,
0,
0
] | mp-1048387 | 0 | PBE | -1.788447 | -5.611741 | [
0.12451139,
0.12451139,
0.27936651,
0.27936651,
0.9314038828,
0.9314038651,
0.9314038651,
0.9314038651,
0.9314038651,
0.9314038828,
0.26879278,
0.26879278,
0.8340093504,
0.8340093503,
0.8340093503,
0.8340093503,
0.8340093503,
0.8340093504,
0.25861242,
0.25861242,
0.4082691991... | [
8.423766,
8.423768,
8.809312,
8.809286,
12.750632,
12.750248,
12.750248,
12.750262,
12.750262,
12.750684,
12.612602,
12.612739,
7.265522,
7.266029,
7.266029,
7.265866,
7.265866,
7.265288,
7.210869,
7.210882,
7.299125,
7.298218,
7.298218,
7.29792,
7.298445,
7.29792
] | [
-0.008453,
-0.008454,
0.015555,
0.015549,
3.535026,
3.535216,
3.535216,
3.535216,
3.535216,
3.535029,
-3.591199,
-3.591214,
-0.072271,
-0.072205,
-0.072205,
-0.072178,
-0.072178,
-0.072231,
0.12538,
0.125382,
0.241795,
0.241888,
0.241888,
0.24188,
0.241773,
0.24188
... | {
"original_mp_id": "mp-1048387",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.673246,
0.673246,
1.092817,
1.092817,
0.595116,
0.595122,
0.595122,
0.595129,
0.595129,
0.595109,
0.68722,
0.687213,
-0.60169,
-0.601695,
-0.601695,
-0.601693,
-0.601693,
-0.60169,
-0.518135,
-0.518143,
-0.638477,
-0.638474,
-0.638474,
-0.638479,
-0.638469,
-0.638... | {
"partial_charges": [
1.407552,
1.407551,
1.910674,
1.910682,
0.895829,
0.895843,
0.895843,
0.895861,
0.895861,
0.895811,
1.083671,
1.083661,
-1.029076,
-1.029061,
-1.029061,
-1.029058,
-1.029058,
-1.029074,
-0.85242,
-0.852443,
-1.0... |
{
"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 14:40:35.055797+00:00",
"license": null
} | 4 | [
"H",
"Pa"
] | 2 | {
"Pa": 3,
"H": 1
} | {
"Pa": 3,
"H": 1
} | Pa3H | AB3 | H-Pa | 118.451011 | 9.730656 | 29.612753 | {
"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": [
[
4.8538351439,
0,
0
],
[
-0.1027066013,
4.9125144055,
0
],
[
0.1161158053,
0.0390458742,
4.9676376797
... | -27.59844 | [
[
-0.31414878,
-0.05729859,
-0.00588564
],
[
-0.12499011,
-0.11002331,
-0.17799577
],
[
-1.14135352,
-0.25939164,
-0.27358294
],
[
1.5804924,
0.42671354,
0.45746435
]
] | [
-89.00515391,
-115.59613185,
-116.2112835,
2.85751683,
4.77922911,
8.91788461
] | matpes-20240214_1187180_3 | 0 | PBE | null | -5.096009 | [
0.3193856997,
0.2437419752,
1.2020064499,
1.6997983125
] | [
12.72804,
12.923071,
12.733531,
1.615358
] | [
0.611573,
0.601522,
0.514608,
0.014591
] | {
"original_mp_id": "mp-1187180",
"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"
} | [
0.053529,
0.047941,
0.036731,
-0.138201
] | {
"partial_charges": [
0.197148,
-0.083465,
0.210412,
-0.324096
],
"bond_order_sums": [
4.634179,
4.536297,
4.868208,
1.453181
],
"spin_moments": [
0.604013,
0.624539,
0.513189,
0.000553
],
"dipoles": [
[
-0.115177,
-0.069793,
0.118403
... |
{
"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 14:41:39.421748+00:00",
"license": null
} | 20 | [
"Ho",
"Ni",
"O",
"Zn"
] | 4 | {
"Ho": 2,
"Zn": 2,
"Ni": 4,
"O": 12
} | {
"Ho": 1,
"Zn": 1,
"Ni": 2,
"O": 6
} | HoZn(NiO3)2 | ABC2D6 | Ho-Ni-O-Zn | 262.387711 | 5.616258 | 13.119386 | {
"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": [
[
5.5663271248,
0,
0
],
[
0.5045057586,
5.4516703073,
0
],
[
-0.7663744307,
0.0982083993,
8.6465962835
... | -116.385435 | [
[
0.15161356,
0.71513898,
0.83498519
],
[
0.31104097,
-0.56661613,
1.6120042
],
[
-0.85176811,
0.31440863,
-0.58218697
],
[
-0.36516865,
-0.41148019,
-0.52933489
],
[
0.21285749,
0.58388505,
-0.39877097
],
[
0.26094073,
0.180573... | [
30.02699831,
10.75284362,
15.9589507,
71.08277812,
-23.560012,
-23.14969394
] | matpes-20240214_1041153_8 | 0.0394 | PBE | null | -4.403093 | [
1.1097795726,
1.7367664969,
1.0785654212,
0.7634523662,
0.7384093371,
0.3294429207,
0.8992734936,
0.8843623693,
0.2316555376,
1.7828283988,
1.1474698333,
1.0196408747,
0.8592782386,
2.4378491927,
1.6451597983,
0.3310666423,
0.5003017996,
0.8966104933,
0.8156907227,
0.6130642986... | [
18.93636,
18.975482,
10.835467,
10.754664,
14.809759,
14.846652,
14.90501,
14.910958,
7.173306,
6.285573,
7.006248,
7.049582,
7.067596,
6.283952,
6.889794,
6.999958,
7.138622,
7.174122,
7.01194,
6.944956
] | [
3.854992,
3.858886,
-0.003468,
0.018519,
-1.371031,
1.45926,
1.369556,
-0.556917,
0.036934,
0.550186,
0.06917,
-0.1338,
0.303817,
0.554972,
0.218883,
0.115825,
0.005587,
0.092552,
-0.074135,
-0.37668
] | {
"original_mp_id": "mp-1041153",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 326,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.25854,
1.196223,
0.61435,
0.608805,
0.628663,
0.598137,
0.610956,
0.615402,
-0.67571,
-0.137338,
-0.481699,
-0.50249,
-0.653463,
-0.134019,
-0.480751,
-0.576756,
-0.674249,
-0.70993,
-0.597222,
-0.507449
] | {
"partial_charges": [
1.990352,
1.87132,
0.820197,
0.971273,
1.014591,
0.969671,
0.792472,
0.887195,
-0.971099,
-0.123036,
-0.825862,
-0.959637,
-0.949264,
-0.163547,
-0.739898,
-0.891843,
-1.043987,
-0.991832,
-0.89238,
-0.764687
],
... |
{
"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 14:41:43.291938+00:00",
"license": null
} | 4 | [
"Ag",
"Pr",
"Ru"
] | 3 | {
"Pr": 2,
"Ag": 1,
"Ru": 1
} | {
"Pr": 2,
"Ag": 1,
"Ru": 1
} | Pr2AgRu | ABC2 | Ag-Pr-Ru | 97.297901 | 8.375467 | 24.324475 | {
"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,
3.650546,
3.650546
],
[
3.650546,
0,
3.650546
],
[
3.650546,
3.650546,
0
]
],
"pbc": [... | -22.331192 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-70.45290931,
-70.45290931,
-70.45290931,
0,
0,
0
] | mp-861481 | 0 | PBE | 0.134535 | -4.047451 | [
0,
0,
0,
0
] | [
11.845449,
11.845432,
11.900316,
15.408803
] | [
0.000441,
0.000441,
0.000217,
-0.000343
] | {
"original_mp_id": "mp-861481",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.06561,
0.065601,
0.054023,
-0.185233
] | {
"partial_charges": [
1.096427,
1.096416,
-0.782988,
-1.409855
],
"bond_order_sums": [
3.013238,
3.013241,
2.907864,
3.724677
],
"spin_moments": [
0.000545,
0.000545,
0.000017,
-0.00035
],
"dipoles": [
[
0,
0,
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 14:41:06.814549+00:00",
"license": null
} | 2 | [
"Cl",
"N"
] | 2 | {
"N": 1,
"Cl": 1
} | {
"N": 1,
"Cl": 1
} | NCl | AB | Cl-N | 418.268769 | 0.196356 | 209.134385 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
51.3686223165,
0,
0
],
[
1.2531373512,
2.8152133368,
0
],
[
-3.0071787114,
1.1566465175,
2.892319123
... | -6.453953 | [
[
-0.02836102,
-0.04465616,
0.23076025
],
[
0.02836102,
0.04465616,
-0.23076025
]
] | [
0.83698127,
6.22150947,
-0.89732811,
0.04700551,
0.31570025,
2.89346434
] | matpes-20240214_1058151_25 | 0.6172 | PBE | null | -1.535055 | [
0.2367463053,
0.2367463053
] | [
5.379818,
6.620182
] | [
0,
0
] | {
"original_mp_id": "mp-1058151",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 639,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.269749,
0.269749
] | {
"partial_charges": [
-0.299031,
0.299031
],
"bond_order_sums": [
2.535784,
2.632168
],
"spin_moments": [
0.000001,
0
],
"dipoles": [
[
-0.044889,
0.019168,
0.067209
],
[
-0.010032,
0.002824,
-0.120265
]
],
"rsquared_moments"... |
{
"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 14:41:08.319799+00:00",
"license": null
} | 9 | [
"Rh",
"Sc",
"Te"
] | 3 | {
"Sc": 6,
"Te": 2,
"Rh": 1
} | {
"Sc": 6,
"Te": 2,
"Rh": 1
} | Sc6Te2Rh | AB2C6 | Rh-Sc-Te | 223.260592 | 4.669675 | 24.806732 | {
"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": [
[
7.6934077941,
0,
0
],
[
3.2526967951,
8.8664138208,
0
],
[
-3.2852160852,
0.8986449672,
3.2729948511
... | -54.544412 | [
[
-0.36396742,
0.68358749,
0.6513716
],
[
0.17252708,
-0.56097928,
-0.04394504
],
[
0.04601169,
-0.07642107,
0.53688927
],
[
0.30868149,
0.25302742,
-0.35245929
],
[
-0.17054814,
0.4748856,
0.42597412
],
[
-0.69457966,
0.1712531... | [
3.91127977,
11.79673356,
21.24314101,
8.61273404,
15.5214477,
-6.01640569
] | matpes-20240214_31072_1 | 0 | PBE | null | -4.334624 | [
1.0119531119,
0.5885528969,
0.5442493397,
0.5324797542,
0.6603460851,
0.7186821924,
0.9771792335,
1.0337678577,
0.6487199646
] | [
10.074426,
10.113317,
10.002543,
10.08892,
9.922862,
10.077943,
7.527186,
7.708852,
17.48395
] | [
0.126372,
0.11202,
0.129085,
0.109994,
0.134385,
0.075943,
0.049815,
0.061374,
0.03427
] | {
"original_mp_id": "mp-31072",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"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 14:41:27.539699+00:00",
"license": null
} | 24 | [
"Al",
"N",
"Nb"
] | 3 | {
"Nb": 12,
"Al": 8,
"N": 4
} | {
"Nb": 3,
"Al": 2,
"N": 1
} | Nb3Al2N | AB2C3 | Al-N-Nb | 8,701.193429 | 0.264649 | 362.549726 | {
"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": [
[
20.7858603956,
0,
0
],
[
-0.216979244,
20.4052274342,
0
],
[
-0.2131386265,
-0.1332520787,
20.514898726... | -124.712813 | [
[
1.21302764,
0.00391186,
1.41206755
],
[
0.48458205,
2.16930823,
2.81076925
],
[
1.51449072,
-0.99403169,
-0.10593217
],
[
-2.4372798,
1.5955727,
0.36877225
],
[
1.0737747,
-0.30551537,
-1.91606048
],
[
-2.70843601,
0.60122802,... | [
-4.67580098,
-2.79901647,
-4.27886214,
0.17177865,
0.11003575,
0.26802118
] | matpes-20240214_1182706_1 | 0.1622 | PBE | null | -3.335789 | [
1.8615547598,
3.5834538837,
1.8146632653,
2.9363545489,
2.2175706326,
3.6688757039,
2.3688456671,
4.1929200059,
1.913992754,
2.5869833658,
1.8530829776,
3.75345413,
0.3943992703,
0.3913127998,
2.0490699067,
0.4767831457,
0.6431172419,
0.7678380412,
0.9945894652,
3.2546511459,
... | [
10.685943,
10.622181,
10.45513,
10.571667,
10.718803,
10.564635,
10.832027,
10.594975,
10.797657,
10.649625,
10.506943,
10.631776,
2.437031,
2.479549,
2.954817,
2.446662,
2.49501,
2.417073,
2.606329,
2.315701,
6.89859,
7.114433,
7.168591,
7.034853
] | [
0.822151,
0.675034,
0.689953,
0.177896,
0.860979,
0.300182,
0.590308,
1.247267,
-1.127272,
1.068728,
2.287694,
0.749626,
0.005336,
-0.06738,
-0.013235,
-0.031478,
-0.061435,
-0.055384,
-0.052611,
-0.083477,
-0.018473,
0.015761,
0.018599,
0.010848
] | {
"original_mp_id": "mp-1182706",
"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"
} | [
0.587974,
0.4483,
0.622533,
0.564742,
0.636537,
0.552719,
0.54168,
0.452248,
0.609222,
0.587641,
0.514831,
0.427188,
-0.256288,
-0.339645,
-0.218503,
-0.410453,
-0.27979,
-0.405168,
-0.339932,
-0.210278,
-0.918367,
-1.036699,
-1.047578,
-1.082911
] | {
"partial_charges": [
0.423908,
0.321189,
0.502918,
0.397281,
0.412715,
0.446323,
0.310912,
0.318045,
0.385126,
0.419131,
0.352553,
0.286547,
-0.108511,
-0.208725,
-0.283969,
-0.250109,
-0.1513,
-0.224984,
-0.238505,
0.008289,
-0.676... |
{
"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 14:41:15.026946+00:00",
"license": null
} | 4 | [
"Fe",
"Hf",
"Mn"
] | 3 | {
"Hf": 2,
"Mn": 1,
"Fe": 1
} | {
"Hf": 2,
"Mn": 1,
"Fe": 1
} | Hf2MnFe | ABC2 | Fe-Hf-Mn | 186.720294 | 4.159906 | 46.680073 | {
"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": [
[
3.1863773429,
0,
0
],
[
0.8802831381,
2.5272399302,
0
],
[
-0.3251799273,
0.951843003,
23.1871751009
... | -32.685977 | [
[
0.27848804,
0.12795417,
0.03205084
],
[
-0.26052988,
-0.12767321,
0.13375741
],
[
0.72119702,
-0.06184705,
1.59406414
],
[
-0.73915518,
0.06156609,
-1.7598724
]
] | [
-33.55237742,
-16.57103297,
-22.92233568,
3.55307255,
-2.59321246,
31.81098052
] | matpes-20240214_1096246_15 | 0 | PBE | null | -4.312092 | [
0.3081478775,
0.3194797516,
1.7507114787,
1.9097883725
] | [
10.061297,
9.525826,
12.890042,
14.522835
] | [
0.294306,
-0.005711,
0.060038,
-0.007624
] | {
"original_mp_id": "mp-1096246",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 33,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.006608,
0.020788,
-0.010581,
-0.016815
] | {
"partial_charges": [
-0.053803,
0.225229,
0.060983,
-0.232409
],
"bond_order_sums": [
4.581135,
4.676194,
3.39415,
4.19246
],
"spin_moments": [
0.32563,
-0.029415,
0.055176,
-0.010398
],
"dipoles": [
[
0.005787,
-0.008698,
0.158827
... |
{
"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 14:41:18.153247+00:00",
"license": null
} | 12 | [
"Al",
"Fe",
"Pu"
] | 3 | {
"Pu": 4,
"Al": 4,
"Fe": 4
} | {
"Pu": 1,
"Al": 1,
"Fe": 1
} | PuAlFe | ABC | Al-Fe-Pu | 196.547171 | 11.044845 | 16.378931 | {
"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": [
[
5.1498310993,
0,
0
],
[
2.2040846054,
4.4690610528,
0
],
[
0.1156026085,
0.7638304688,
8.5399931849
... | -102.546031 | [
[
1.7073699,
-0.7682088,
-1.11594389
],
[
-0.05359691,
-0.44242593,
0.62102992
],
[
0.05549231,
0.30460849,
0.35814762
],
[
1.22206765,
-0.00799841,
-0.66601846
],
[
-1.15606205,
1.54236721,
1.2665649
],
[
-0.11126446,
-0.395736... | [
12.04100959,
42.24360685,
-19.41715189,
-15.79334619,
0.56491155,
18.49027296
] | matpes-20240214_1219827_18 | 0 | PBE | null | -3.907167 | [
2.1795842497,
0.7643896217,
0.4734294524,
1.3917952094,
2.3064177245,
0.8465764846,
0.6926598457,
0.7329141701,
0.9419578492,
0.6343099185,
1.6229588351,
1.139500728
] | [
15.611529,
15.582392,
15.568642,
15.512452,
2.165565,
2.277995,
2.669663,
2.805224,
15.463565,
14.696679,
14.951776,
14.694519
] | [
-0.042351,
0.129147,
4.854264,
5.093844,
0.029675,
0.060226,
0.039948,
0.038066,
-1.430754,
-1.165394,
-1.227989,
-1.415949
] | {
"original_mp_id": "mp-1219827",
"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"
} | [
0.766137,
0.43431,
0.457491,
0.645655,
-0.812542,
-0.838814,
-0.558731,
-0.554905,
0.273678,
0.043224,
0.077163,
0.067335
] | {
"partial_charges": [
0.275999,
0.362266,
0.356183,
0.32662,
0.341231,
0.302628,
0.076866,
0.078375,
-0.750257,
-0.46812,
-0.498706,
-0.403086
],
"bond_order_sums": [
4.619888,
5.143775,
4.803583,
4.422729,
3.372481,
3.372806,
3.390168,
... |
{
"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 14:41:12.878138+00:00",
"license": null
} | 6 | [
"Cu",
"Fe",
"Yb"
] | 3 | {
"Yb": 2,
"Fe": 3,
"Cu": 1
} | {
"Yb": 2,
"Fe": 3,
"Cu": 1
} | Yb2Fe3Cu | AB2C3 | Cu-Fe-Yb | 127.840486 | 7.49683 | 21.306748 | {
"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": [
[
10.6644030863,
0,
0
],
[
-2.7038436398,
6.290901096,
0
],
[
-1.7760912691,
0.4405034807,
1.9055441006
... | -30.8324 | [
[
0.4010932,
0.28433557,
0.26440989
],
[
-0.07941474,
-0.56481898,
-0.10271055
],
[
0.26695966,
0.4051362,
-0.6871802
],
[
0.54723532,
-0.11562282,
0.56572417
],
[
-1.20346355,
0.07839781,
0.04860494
],
[
0.06759011,
-0.08742779... | [
30.2553186,
-76.9494731,
19.23249326,
22.57537144,
-57.58012825,
-13.99362664
] | matpes-20240214_1215861_6 | 0 | PBE | null | -2.832771 | [
0.5582428337,
0.5795486504,
0.8412011816,
0.7955369058,
1.2069934436,
0.1417958081
] | [
23.289561,
23.166587,
14.446498,
14.432817,
14.175138,
17.489398
] | [
0.017784,
-0.108543,
1.977974,
2.562231,
2.66119,
0.054091
] | {
"original_mp_id": "mp-1215861",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 477,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.069173,
0.086739,
-0.107451,
-0.038301,
-0.049082,
0.038922
] | {
"partial_charges": [
0.45795,
0.501691,
-0.295546,
-0.2675,
-0.12378,
-0.272814
],
"bond_order_sums": [
3.246941,
3.205777,
4.435253,
3.625067,
3.638648,
2.648788
],
"spin_moments": [
0.070276,
-0.032767,
1.967744,
2.501186,
2.59742,
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 14:41:02.577196+00:00",
"license": null
} | 4 | [
"Re",
"Si",
"Tc"
] | 3 | {
"Re": 1,
"Si": 1,
"Tc": 2
} | {
"Re": 1,
"Si": 1,
"Tc": 2
} | ReSiTc2 | ABC2 | Re-Si-Tc | 593.795804 | 1.147375 | 148.448951 | {
"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": [
[
10.0377487969,
0,
0
],
[
-1.9236094521,
10.0918766551,
0
],
[
-2.4188854731,
-4.6224672191,
5.861771265... | -23.39494 | [
[
0.22501368,
0.04359346,
-0.51159358
],
[
0.9961403,
-0.68239714,
-0.65917565
],
[
-1.47606317,
1.01758231,
1.3724247
],
[
0.25490919,
-0.37877863,
-0.20165548
]
] | [
0.80873158,
-5.13104302,
-6.95145986,
-5.43341116,
2.55571751,
2.04823162
] | matpes-20240214_1096536_13 | 0 | PBE | null | -2.782237 | [
0.5605885631,
1.3756721599,
2.257827672,
0.499116097
] | [
13.054268,
3.84476,
13.193682,
12.90729
] | [
-2.624525,
-0.228533,
2.570034,
2.790331
] | {
"original_mp_id": "mp-1096536",
"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"
} | [
-0.058805,
-0.407154,
0.240534,
0.225426
] | {
"partial_charges": [
-0.180299,
-0.28556,
0.200247,
0.265612
],
"bond_order_sums": [
3.699597,
3.292005,
3.613073,
3.366634
],
"spin_moments": [
-2.748996,
-0.198906,
2.615481,
2.839719
],
"dipoles": [
[
0.064083,
-0.145325,
0.068194
... |
{
"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 14:41:19.593236+00:00",
"license": null
} | 15 | [
"B",
"C"
] | 2 | {
"B": 12,
"C": 3
} | {
"B": 4,
"C": 1
} | B4C | AB4 | B-C | 108.305516 | 2.541493 | 7.220368 | {
"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": [
[
4.0303799787,
0,
0
],
[
0.3731694584,
3.622909709,
0
],
[
0.4597569447,
1.0507920474,
7.4173209911
... | -93.211156 | [
[
3.88023847,
-0.2729338,
0.57217644
],
[
0.79284325,
1.45133632,
0.314738
],
[
-2.80163544,
-0.87407759,
-0.08744192
],
[
-0.20835661,
-1.08862258,
-3.13840303
],
[
0.75230643,
0.18674843,
-0.05826465
],
[
-1.00636346,
-0.38993... | [
136.54219481,
208.6961527,
113.39440741,
-17.07717792,
-66.3335812,
-152.65436499
] | matpes-20240214_8035_11 | 0 | PBE | null | -5.728576 | [
3.9316827595,
1.683459991,
2.9361231005,
3.3283757566,
0.7773253567,
1.1490772535,
1.8138500439,
4.0944259749,
2.7888720922,
1.2345873736,
0.9569479055,
1.5586223843,
2.9404074763,
3.1336932578,
2.6666257146
] | [
3.117548,
2.961053,
3.193546,
2.488456,
2.391753,
3.077472,
2.218638,
1.797563,
1.327737,
1.248905,
2.61773,
2.428402,
6.417698,
6.582996,
6.130503
] | [
0.00002,
0.000035,
0.000024,
0.000032,
0.000066,
0.000049,
0.000005,
0.000018,
0.000024,
0.000002,
0.000022,
0.000059,
0.000041,
0.000014,
0.000022
] | {
"original_mp_id": "mp-8035",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 796,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.030547,
-0.025243,
-0.069364,
-0.021037,
0.011702,
-0.030902,
-0.03392,
-0.111951,
-0.009825,
-0.073362,
-0.063497,
-0.029568,
0.170575,
0.181137,
0.135804
] | {
"partial_charges": [
-0.043056,
-0.051248,
-0.166234,
0.10875,
0.174299,
-0.057717,
0.225177,
0.173589,
0.490801,
0.424288,
-0.005428,
0.045232,
-0.348804,
-0.468507,
-0.501141
],
"bond_order_sums": [
3.553626,
3.698103,
3.601282,
3.388... |
{
"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 14:41:05.397944+00:00",
"license": null
} | 2 | [
"Cu",
"Te"
] | 2 | {
"Cu": 1,
"Te": 1
} | {
"Cu": 1,
"Te": 1
} | CuTe | AB | Cu-Te | 58.941021 | 5.385136 | 29.47051 | {
"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": [
[
4.6143555073,
0,
0
],
[
1.194029177,
3.4518967402,
0
],
[
0.1047969323,
-0.2847606195,
3.7004011437
... | -6.210384 | [
[
0.13234431,
0.18334744,
0.38656827
],
[
-0.13234431,
-0.18334744,
-0.38656827
]
] | [
-2.47410977,
17.6816639,
26.18645233,
21.90377331,
11.03228598,
6.27814073
] | matpes-20240214_1978391_47 | 0 | PBE | null | -2.657808 | [
0.4478463213,
0.4478463213
] | [
16.758301,
6.241702
] | [
0.003817,
0.025209
] | {
"original_mp_id": "mp-1978391",
"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"
} | [
0.247371,
-0.247371
] | {
"partial_charges": [
0.403635,
-0.403635
],
"bond_order_sums": [
2.55137,
3.267426
],
"spin_moments": [
0.003326,
0.0257
],
"dipoles": [
[
0.003612,
0.003509,
0.017153
],
[
-0.015933,
0.002908,
-0.015411
]
],
"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 14:41:07.003232+00:00",
"license": null
} | 2 | [
"Sn",
"Zr"
] | 2 | {
"Zr": 1,
"Sn": 1
} | {
"Zr": 1,
"Sn": 1
} | ZrSn | AB | Sn-Zr | 46.183677 | 7.5482 | 23.091838 | {
"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": [
[
5.1226156049,
0,
0
],
[
-2.1902368277,
2.4122755703,
0
],
[
0.0134848371,
-0.3326800882,
3.7374020477
... | -12.890064 | [
[
-0.7776132,
-0.93342999,
-0.6946373
],
[
0.7776132,
0.93342999,
0.6946373
]
] | [
-8.4413098,
6.22379445,
37.05404398,
32.31170748,
31.52458901,
11.80953711
] | matpes-20240214_1094874_18 | 0 | PBE | null | -4.9865 | [
1.3994623302,
1.3994623302
] | [
11.061115,
14.938885
] | [
0.000019,
-0.000022
] | {
"original_mp_id": "mp-1094874",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 40,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.453109,
-0.453109
] | {
"partial_charges": [
0.689411,
-0.689411
],
"bond_order_sums": [
3.4841,
4.037096
],
"spin_moments": [
0.000051,
-0.000054
],
"dipoles": [
[
-0.007026,
-0.003427,
-0.000714
],
[
0.064554,
0.058342,
0.036027
]
],
"rsquared_mo... |
{
"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 14:41:53.533746+00:00",
"license": null
} | 34 | [
"Sb",
"V",
"Zr"
] | 3 | {
"Zr": 4,
"V": 12,
"Sb": 18
} | {
"Zr": 2,
"V": 6,
"Sb": 9
} | Zr2(V2Sb3)3 | A2B6C9 | Sb-V-Zr | 690.739423 | 7.615576 | 20.315865 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.766614,
0,
0
],
[
0,
9.766614,
0
],
[
0,
0,
7.241461
]
],
"pbc": [
true,
tr... | -225.386216 | [
[
-0.00002612,
-0.00027823,
-0.00543673
],
[
0.00017478,
0.00021676,
0.00545296
],
[
-0.00007842,
-0.00009265,
-0.0489975
],
[
0.00003713,
0.00013611,
0.04904299
],
[
-0.07747596,
-0.00006143,
-0.07039189
],
[
0.07718819,
-0.000... | [
-3.29739645,
-3.29279766,
-3.83959275,
-0.00104012,
-0.00099442,
-0.0001833
] | mp-29785 | 0 | PBE | -0.272573 | -4.333672 | [
0.0054439074,
0.0054600646,
0.0489976504,
0.0490431929,
0.1046782992,
0.1042120654,
0.1041864248,
0.1040424463,
0.104420662,
0.1043271377,
0.0002732283,
0.0000707221,
0.0002093386,
0.1045321946,
0.1043678329,
0.0003613763,
0.0745177402,
0.0506745925,
0.0504749636,
0.0744675078,... | [
10.737498,
10.737525,
10.77552,
10.775547,
10.368662,
10.407208,
10.369898,
10.408497,
10.408499,
10.407222,
10.427192,
10.427167,
10.427222,
10.368661,
10.369902,
10.427229,
5.619919,
5.792631,
5.792648,
5.621048,
5.619855,
5.645109,
5.792647,
5.621061,
5.792894,
5... | [
-0.000003,
0.000007,
-0.000014,
-0.000008,
-0.000109,
-0.000405,
-0.000011,
-0.000698,
-0.000045,
0.000002,
0.000818,
0.000333,
0.000613,
0.000194,
0.000446,
0.000009,
0.000005,
0.000013,
0.000007,
-0.000002,
-0.000004,
0.000001,
0.000005,
-0.000004,
0.000008,
-0.00... | {
"original_mp_id": "mp-29785",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.500134,
0.500093,
0.562707,
0.562678,
0.349513,
0.349545,
0.349562,
0.349569,
0.349564,
0.349535,
0.37525,
0.375224,
0.37523,
0.349516,
0.349541,
0.3752,
-0.305916,
-0.441974,
-0.441974,
-0.305904,
-0.305909,
-0.305901,
-0.441968,
-0.305918,
-0.441956,
-0.305909,
... | {
"partial_charges": [
0.719265,
0.719277,
0.831932,
0.831924,
0.241026,
0.24101,
0.24081,
0.240797,
0.240819,
0.240996,
0.29736,
0.297349,
0.297341,
0.241025,
0.24084,
0.297331,
-0.288868,
-0.486776,
-0.486769,
-0.288875,
-0.288873,
... |
{
"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 14:41:04.109502+00:00",
"license": null
} | 5 | [
"Eu",
"O",
"Re"
] | 3 | {
"Eu": 1,
"Re": 1,
"O": 3
} | {
"Eu": 1,
"Re": 1,
"O": 3
} | EuReO3 | ABC3 | Eu-O-Re | 82.565009 | 7.766596 | 16.513002 | {
"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": [
[
3.8722070685,
0,
0
],
[
-2.3940432614,
3.5210990298,
0
],
[
1.7152849833,
-0.8885227928,
6.0556284387
... | -46.836674 | [
[
-0.45591044,
-0.55341518,
0.89068822
],
[
-0.0779229,
2.94905667,
-0.64251236
],
[
-0.00778848,
-0.4378329,
0.09434537
],
[
0.2920664,
-0.32011461,
-1.75411355
],
[
0.24955541,
-1.63769398,
1.41159233
]
] | [
-49.85438183,
9.13152419,
-48.25481848,
-25.00916483,
-25.08492171,
-1.35572761
] | matpes-20240214_976320_6 | 0 | PBE | null | -5.615104 | [
1.1434370101,
3.0192431757,
0.4479501731,
1.8068454532,
2.176444895
] | [
15.354725,
11.272998,
7.150796,
7.171878,
7.049602
] | [
6.771363,
0.481317,
0.027437,
0.022112,
0.025849
] | {
"original_mp_id": "mp-976320",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 16,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.861391,
0.861004,
-0.603089,
-0.623422,
-0.495885
] | {
"partial_charges": [
1.402585,
1.056167,
-0.901359,
-0.8818,
-0.675593
],
"bond_order_sums": [
2.131534,
5.068082,
2.342833,
2.356694,
2.546653
],
"spin_moments": [
7.050851,
0.290951,
-0.006914,
-0.011704,
0.004895
],
"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 14:42:46.043573+00:00",
"license": null
} | 39 | [
"C",
"Fe",
"H",
"I",
"O"
] | 5 | {
"Fe": 1,
"H": 24,
"C": 6,
"I": 2,
"O": 6
} | {
"Fe": 1,
"H": 24,
"C": 6,
"I": 2,
"O": 6
} | FeH24C6(IO3)2 | AB2C6D6E24 | C-Fe-H-I-O | 455.682438 | 1.828978 | 11.684165 | {
"crystal_system": "Trigonal",
"symbol": "P-3",
"number": 147,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.435437,
0.007928,
0.001108
],
[
-4.210727,
7.320019,
-0.027913
],
[
0.000743,
-0.027328,
7.375879
... | -195.360106 | [
[
0,
0,
0
],
[
0.00416205,
0.05209699,
-0.00761765
],
[
0.05662013,
-0.02780313,
0.04310048
],
[
-0.02286877,
-0.05061676,
-0.0073934
],
[
-0.00416205,
-0.05209699,
0.00761765
],
[
-0.05662013,
0.02780313,
-0.04310048
],
... | [
-3.85735577,
-3.62142361,
-2.76606442,
-0.11260463,
0.32040525,
-0.1005867
] | mp-1181484 | 0.3233 | PBE | -0.447733 | -3.795004 | [
0,
0.0528152215,
0.0763970192,
0.0560330206,
0.0528152215,
0.0763970192,
0.0560330206,
0.0839105394,
0.0739548446,
0.0476583419,
0.0839105394,
0.0739548446,
0.0476583419,
0.0524414624,
0.0535396591,
0.0830807787,
0.0524414624,
0.0535396591,
0.0830807787,
0.1027543824,
0.06376... | [
12.5404,
0.401708,
0.407067,
0.400172,
0.401708,
0.407067,
0.400172,
0.933087,
0.928644,
0.93172,
0.933088,
0.928644,
0.931721,
0.93689,
0.926369,
0.938086,
0.93689,
0.926369,
0.938086,
0.966561,
0.956168,
0.957802,
0.966561,
0.956168,
0.957802,
3.619465,
3.651257... | [
3.648336,
0.001824,
0.001679,
0.001278,
0.001824,
0.001679,
0.001278,
0.002008,
0.001783,
0.001646,
0.002008,
0.001783,
0.001646,
0.000239,
0.000763,
0.000808,
0.000239,
0.000763,
0.000808,
0.000493,
0.000758,
0.000864,
0.000493,
0.000758,
0.000864,
0.003861,
0.00... | {
"original_mp_id": "mp-1181484",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.676019,
0.27092,
0.271449,
0.270805,
0.27092,
0.271449,
0.270805,
0.09069,
0.091328,
0.089942,
0.09069,
0.091328,
0.089942,
0.086444,
0.088181,
0.087543,
0.086444,
0.088181,
0.087543,
0.091949,
0.093184,
0.091682,
0.09195,
0.093184,
0.091682,
-0.154215,
-0.15299... | {
"partial_charges": [
0.97388,
0.319613,
0.32076,
0.320251,
0.319613,
0.32076,
0.320251,
0.090643,
0.090831,
0.089522,
0.090643,
0.090831,
0.089522,
0.085721,
0.087741,
0.086277,
0.085721,
0.087741,
0.086277,
0.095367,
0.097783,
... |
{
"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 14:40:28.614702+00:00",
"license": null
} | 2 | [
"C",
"Hf"
] | 2 | {
"Hf": 1,
"C": 1
} | {
"Hf": 1,
"C": 1
} | HfC | AB | C-Hf | 25.955097 | 12.187735 | 12.977548 | {
"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": [
[
3.3346403939,
0,
0
],
[
-0.7966607351,
2.7188860451,
0
],
[
-1.4931949039,
0.111598208,
2.8627448461
... | -19.313823 | [
[
1.12136207,
-0.07893291,
-0.18830664
],
[
-1.12136207,
0.07893291,
0.18830664
]
] | [
-35.86819355,
394.74022791,
66.65633683,
261.52182375,
-27.77415831,
-140.26784591
] | matpes-20240214_1002124_93 | 0 | PBE | null | -7.279041 | [
1.1397994065,
1.1397994065
] | [
8.225694,
5.774306
] | [
-0.000028,
0.000232
] | {
"original_mp_id": "mp-1002124",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 969,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.641469,
-0.641469
] | {
"partial_charges": [
1.358147,
-1.358147
],
"bond_order_sums": [
4.314103,
3.729847
],
"spin_moments": [
0.000042,
0.000163
],
"dipoles": [
[
-0.005667,
0.001639,
-0.004001
],
[
-0.015923,
0.029645,
0.000618
]
],
"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 14:40:29.984318+00:00",
"license": null
} | 5 | [
"Cs",
"O",
"Sb"
] | 3 | {
"Cs": 1,
"Sb": 1,
"O": 3
} | {
"Cs": 1,
"Sb": 1,
"O": 3
} | CsSbO3 | ABC3 | Cs-O-Sb | 83.296825 | 6.033661 | 16.659365 | {
"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": [
[
2.9173763598,
0,
0
],
[
1.6669936724,
3.922807561,
0
],
[
1.4636183864,
1.091864078,
7.2784513539
... | -23.816821 | [
[
0.19409986,
1.76255102,
1.43572166
],
[
1.06642518,
-0.48403903,
-0.45792787
],
[
-0.26090785,
-0.61779247,
0.10934287
],
[
-0.04354667,
0.19500706,
-0.77626561
],
[
-0.95607052,
-0.85572658,
-0.31087105
]
] | [
208.14566016,
33.59689462,
62.3061815,
122.3549719,
14.62998076,
-77.33416665
] | matpes-20240214_1185561_11 | 0.1291 | PBE | null | -3.522273 | [
2.2815690958,
1.2574793761,
0.6794823805,
0.801568689,
1.3202195381
] | [
8.177059,
2.457767,
7.110175,
7.139357,
7.115641
] | [
-0.000106,
-0.00012,
-0.000119,
-0.00008,
-0.000155
] | {
"original_mp_id": "mp-1185561",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 47,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.220574,
0.773985,
-0.612265,
-0.921796,
-0.460497
] | {
"partial_charges": [
0.776143,
1.820142,
-0.860987,
-0.866549,
-0.86875
],
"bond_order_sums": [
1.892121,
4.280211,
1.9742,
2.175642,
1.934658
],
"spin_moments": [
-0.000111,
-0.000233,
-0.000078,
-0.000054,
-0.000103
],
"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 14:41:31.536198+00:00",
"license": null
} | 14 | [
"Dy",
"Sb",
"Yb"
] | 3 | {
"Yb": 6,
"Dy": 2,
"Sb": 6
} | {
"Yb": 3,
"Dy": 1,
"Sb": 3
} | Yb3DySb3 | AB3C3 | Dy-Sb-Yb | 405.165214 | 8.581281 | 28.940372 | {
"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": [
[
8.047429,
0,
0
],
[
-2.641949,
7.601396,
0
],
[
2.697845,
3.793814,
6.62341
]
],
"pbc": [... | -76.66962 | [
[
0.02041493,
0.01706471,
0.02519273
],
[
0.00161625,
0.0066144,
-0.05323726
],
[
0.02282433,
-0.03070083,
0.03229757
],
[
0.00941672,
0.02488572,
0.02519273
],
[
0.00571718,
0.00369816,
-0.05323726
],
[
-0.03649238,
0.01148028,... | [
-10.11961549,
-10.73010364,
-14.11620313,
0.33386861,
0.23741886,
-0.87824536
] | matpes-20240214_1215840_0 | 0 | PBE | null | -3.286653 | [
0.0366421525,
0.053670927,
0.0500661965,
0.0366421522,
0.0536709268,
0.0500661927,
0.1663943365,
0.1663943295,
0.3487646005,
0.3487646078,
0.3915988281,
0.1598530387,
0.1598530415,
0.3915988368
] | [
22.743247,
22.741477,
22.740347,
22.743278,
22.741447,
22.740298,
18.673863,
18.673825,
6.701012,
6.701039,
6.700701,
6.69939,
6.699328,
6.700746
] | [
0.067691,
0.066478,
0.065397,
0.067691,
0.066479,
0.065397,
4.585323,
4.585322,
-0.001848,
-0.001848,
0.000812,
0.003748,
0.003746,
0.000812
] | {
"original_mp_id": "mp-1215840",
"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"
} | [
0.376607,
0.375431,
0.376229,
0.376603,
0.375453,
0.376225,
0.429586,
0.429583,
-0.520505,
-0.52049,
-0.526808,
-0.51057,
-0.510551,
-0.526793
] | {
"partial_charges": [
1.096647,
1.095893,
1.097856,
1.096657,
1.09592,
1.097837,
1.227957,
1.227996,
-1.507939,
-1.50792,
-1.510556,
-1.499863,
-1.499909,
-1.510576
],
"bond_order_sums": [
2.354341,
2.327905,
2.324341,
2.354306,
2.327879... |
{
"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 14:41:35.086357+00:00",
"license": null
} | 24 | [
"Mg",
"O",
"Sn"
] | 3 | {
"Mg": 2,
"Sn": 9,
"O": 13
} | {
"Mg": 2,
"Sn": 9,
"O": 13
} | Mg2Sn9O13 | A2B9C13 | Mg-O-Sn | 387.144337 | 5.683155 | 16.131014 | {
"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": [
[
1.6003,
8.032857,
0
],
[
-1.6003,
8.032857,
0
],
[
0,
4.72613,
15.058145
]
],
"pbc": [
... | -138.152534 | [
[
0,
0.11762497,
-0.06960272
],
[
0,
-0.11762497,
0.06960272
],
[
0,
0,
0
],
[
0,
0.02229359,
-0.10207438
],
[
0,
-0.02229359,
0.10207438
],
[
0,
0.03883241,
-0.02877249
],
[
0,
-0.03883241,
0.02877249
],
... | [
-3.84653296,
-4.04872817,
-3.93973923,
-0.7708908,
0,
0
] | mp-1045725 | 0 | PBE | -1.509526 | -4.662755 | [
0.1366754265,
0.1366754265,
0,
0.1044805399,
0.1044805399,
0.0483302415,
0.0483302415,
0.2418071038,
0.2418071038,
0.106949491,
0.106949491,
0,
0.0733849266,
0.0733849266,
0.0947962625,
0.0947962625,
0.2390949962,
0.2390949962,
0.1689680348,
0.1689680348,
0.1167293341,
0.11... | [
6.27793,
6.27793,
11.652713,
12.959201,
12.9592,
12.819416,
12.819414,
11.666789,
11.666789,
13.039158,
13.039158,
7.267068,
7.361585,
7.361585,
7.272426,
7.272426,
7.239902,
7.239902,
7.388019,
7.388019,
7.279052,
7.279052,
7.236627,
7.236641
] | [
-0.000001,
-0.000001,
0,
0.000003,
0.000003,
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,
0,
0,
0
] | {
"original_mp_id": "mp-1045725",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.743591,
0.743591,
0.757317,
0.41789,
0.417893,
0.393575,
0.393581,
0.713627,
0.713627,
0.350767,
0.350767,
-0.460622,
-0.532222,
-0.532222,
-0.461841,
-0.461841,
-0.407622,
-0.407622,
-0.524402,
-0.524402,
-0.430976,
-0.430976,
-0.41074,
-0.41074
] | {
"partial_charges": [
1.381859,
1.381859,
1.691441,
0.613832,
0.613836,
0.624348,
0.624354,
1.714814,
1.714814,
0.483619,
0.483619,
-0.95657,
-0.947083,
-0.947083,
-0.967613,
-0.967613,
-0.786704,
-0.786704,
-0.905861,
-0.905862,
-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 14:41:17.682796+00:00",
"license": null
} | 12 | [
"Ba",
"Bi",
"I",
"O"
] | 4 | {
"Ba": 3,
"Bi": 2,
"I": 2,
"O": 5
} | {
"Ba": 3,
"Bi": 2,
"I": 2,
"O": 5
} | Ba3Bi2I2O5 | A2B2C3D5 | Ba-Bi-I-O | 363.267652 | 5.319627 | 30.272304 | {
"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": [
[
8.7829878156,
0,
0
],
[
3.8290074891,
4.1631531059,
0
],
[
3.4839701812,
1.1044859778,
9.9348671509
... | -60.74019 | [
[
-0.28521958,
-0.48738143,
-1.16096864
],
[
-0.12384873,
1.16122006,
0.81221623
],
[
0.39927436,
0.96968465,
0.12624572
],
[
-1.40585019,
0.33646759,
0.96430316
],
[
-0.34492955,
0.00945422,
1.8824293
],
[
0.2865508,
-0.2218943... | [
8.18783252,
-9.7399752,
25.2690363,
41.05907104,
16.5650237,
-22.53391866
] | matpes-20240214_1214589_0 | 0.8584 | PBE | null | -3.82499 | [
1.2910224824,
1.4224857609,
1.0562415996,
1.7376725181,
1.9137935746,
0.4886559936,
0.7316247459,
1.6841432671,
2.0145514102,
0.7382379451,
0.952219958,
1.4979905022
] | [
8.575878,
8.50265,
8.493897,
3.559732,
3.751109,
7.620225,
7.742926,
7.190226,
7.140079,
7.11522,
7.142686,
7.16537
] | [
0.000005,
0.000019,
-0.000005,
0.000027,
-0.000009,
-0.000004,
-0.000005,
0.000008,
0.000013,
0.000017,
-0.000002,
0.000013
] | {
"original_mp_id": "mp-1214589",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 595,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.649138,
0.680254,
0.628156,
0.572204,
0.572515,
-0.039776,
-0.038119,
-0.64316,
-0.592292,
-0.520612,
-0.637483,
-0.630824
] | {
"partial_charges": [
1.204213,
1.30545,
1.288976,
1.175494,
0.922703,
-0.555765,
-0.65329,
-0.990418,
-0.966579,
-0.875532,
-0.900193,
-0.955057
],
"bond_order_sums": [
1.847899,
1.732871,
1.489479,
3.673878,
3.23486,
1.611107,
1.437655... |
{
"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 14:40:50.708536+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 58.187691 | 2.873647 | 29.093845 | {
"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": [
[
5.6050916557,
0,
0
],
[
-0.6055792327,
5.1736478208,
0
],
[
-0.4957504588,
-1.1531045613,
2.0065571792
... | -7.162916 | [
[
0.04917035,
-0.29834003,
0.21350677
],
[
-0.04917035,
0.29834003,
-0.21350677
]
] | [
-9.44818491,
-19.55736477,
22.57394527,
-29.1572251,
-0.69015086,
-2.94272877
] | matpes-20240214_971648_18 | 0 | PBE | null | -2.538588 | [
0.3701481293,
0.3701481293
] | null | null | {
"original_mp_id": "mp-971648",
"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"
} | 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 14:42:00.211857+00:00",
"license": null
} | 36 | [
"B",
"Ba",
"Be",
"O"
] | 4 | {
"Ba": 4,
"Be": 8,
"B": 8,
"O": 16
} | {
"Ba": 1,
"Be": 2,
"B": 2,
"O": 4
} | BaBe2(BO2)2 | AB2C2D4 | B-Ba-Be-O | 515.225351 | 3.106537 | 14.311815 | {
"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": [
[
9.8002600941,
0,
0
],
[
0.5328171034,
4.8242135142,
0
],
[
-1.3769545913,
-0.2139619585,
10.897656154
... | -241.077909 | [
[
-0.00016797,
0.08825714,
0.6704513
],
[
0.31848106,
0.17458927,
0.22581348
],
[
0.11628664,
1.05669889,
-0.39926812
],
[
0.95705209,
-0.42256186,
-0.78456207
],
[
-0.06529389,
-1.60882423,
0.38194955
],
[
-0.46444948,
0.691401... | [
-9.64511746,
-9.68616624,
28.72969044,
11.05980478,
-0.2732089,
-17.03114302
] | matpes-20240214_1214878_5 | 0 | PBE | null | -5.78383 | [
0.6762353855,
0.4276719847,
1.1355836202,
1.3076868395,
1.6548305514,
0.8468280026,
1.4289685266,
1.0724750778,
1.0195450762,
1.0463214301,
1.2786331644,
1.0692337121,
0.5894334864,
1.5031245514,
0.4045662852,
1.2495213376,
2.1531323473,
0.5208749383,
1.2807747133,
1.4913581521... | [
8.631978,
8.918506,
8.748589,
8.480783,
2.38757,
2.275588,
2.429569,
2.354407,
2.274784,
2.274499,
2.286969,
2.372283,
0.871121,
0.737363,
0.76531,
0.71476,
0.713079,
4.52489,
3.371313,
4.367878,
7.651075,
7.648995,
7.669478,
7.732773,
7.615615,
7.684386,
7.66542,... | [
0.193888,
0.236042,
0.110659,
0.056579,
0.000007,
0.000367,
0.001476,
0.003232,
0.000924,
0.000561,
0.001806,
-0.000148,
0.055174,
0.005062,
0.01016,
0.001252,
0.000836,
0.029402,
0.004931,
0.0092,
0.050129,
0.024144,
0.019246,
0.00662,
0.003947,
0.004586,
0.003,
... | {
"original_mp_id": "mp-1214878",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 190,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.84863,
0.869661,
0.705705,
1.215171,
0.613705,
0.706025,
0.650333,
0.7958,
0.748132,
0.785261,
0.74495,
0.696911,
-0.206655,
0.017099,
-0.091895,
0.083925,
-0.042748,
-0.684657,
-0.57782,
-0.556492,
-0.506146,
-0.419338,
-0.440159,
-0.392068,
-0.557644,
-0.400031,... | {
"partial_charges": [
1.165393,
1.027992,
1.112201,
1.451746,
0.810087,
1.115577,
0.796317,
1.009685,
1.106168,
1.137395,
1.102491,
0.912365,
0.74628,
0.914743,
0.816047,
1.000235,
0.994711,
-1.127577,
-0.353472,
-0.949365,
-1.000548... |
{
"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 14:41:40.538696+00:00",
"license": null
} | 6 | [
"Ca",
"Cl",
"F"
] | 3 | {
"Ca": 2,
"Cl": 2,
"F": 2
} | {
"Ca": 1,
"Cl": 1,
"F": 1
} | CaClF | ABC | Ca-Cl-F | 102.824027 | 3.053173 | 17.137338 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nmm",
"number": 129,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.87646669,
0,
0
],
[
0,
3.87646669,
0
],
[
0,
0,
6.84262114
]
],
"pbc": [
true,
... | -30.088752 | [
[
0,
0,
-0.06280589
],
[
0,
0,
0.06280589
],
[
0,
0,
-0.06374687
],
[
0,
0,
0.06374687
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
19.98519177,
19.98519177,
19.21337915,
0,
0,
0
] | mp-27546 | 5.6782 | PBE | -3.152115 | -4.77406 | [
0.06280589,
0.06280589,
0.06374687,
0.06374687,
0,
0
] | [
8.375794,
8.375794,
7.794148,
7.794155,
7.830055,
7.830055
] | [
0.000004,
0.000004,
0,
0,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-27546",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.656545,
0.656545,
-0.193457,
-0.193456,
-0.463088,
-0.463088
] | {
"partial_charges": [
1.394097,
1.394096,
-0.689582,
-0.689581,
-0.704515,
-0.704515
],
"bond_order_sums": [
1.406204,
1.406204,
1.255099,
1.255099,
1.090574,
1.090574
],
"spin_moments": [
0.000001,
0.000001,
0.000001,
0.000001,
-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 14:40:55.569311+00:00",
"license": null
} | 4 | [
"Cu",
"In",
"Mn"
] | 3 | {
"Mn": 1,
"In": 1,
"Cu": 2
} | {
"Mn": 1,
"In": 1,
"Cu": 2
} | MnInCu2 | ABC2 | Cu-In-Mn | 65.432859 | 7.533337 | 16.358215 | {
"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": [
[
5.2629459669,
0,
0
],
[
1.0353081707,
5.1392767627,
0
],
[
-3.0415815357,
2.464987976,
2.4191621492
... | -17.469016 | [
[
0.62596388,
0.25901541,
-0.35628255
],
[
-0.53537223,
-0.07254966,
-0.03186903
],
[
-0.07578606,
-0.04880353,
0.13241807
],
[
-0.01480558,
-0.13766223,
0.25573351
]
] | [
20.76954255,
3.01411438,
38.82163695,
0.80343552,
33.08794569,
-11.61584076
] | matpes-20240214_22673_12 | 0 | PBE | null | -2.912863 | [
0.7654129716,
0.5412046867,
0.160186943,
0.2908087394
] | [
12.613547,
12.796721,
17.3205,
17.269233
] | [
3.723821,
-0.067118,
0.030589,
0.010312
] | {
"original_mp_id": "mp-22673",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 415,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.0653,
-0.222905,
0.141027,
0.147177
] | {
"partial_charges": [
0.037562,
0.126538,
-0.085446,
-0.078653
],
"bond_order_sums": [
3.340283,
3.472005,
3.122556,
2.972819
],
"spin_moments": [
3.662372,
-0.03823,
0.049558,
0.023907
],
"dipoles": [
[
0.050297,
-0.010869,
-0.025695
... |
{
"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 14:40:50.076349+00:00",
"license": null
} | 8 | [
"Bi",
"Eu",
"Mn"
] | 3 | {
"Eu": 2,
"Mn": 2,
"Bi": 4
} | {
"Eu": 1,
"Mn": 1,
"Bi": 2
} | EuMnBi2 | ABC2 | Bi-Eu-Mn | 241.729866 | 8.584865 | 30.216233 | {
"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": [
[
3.8421949965,
0,
0
],
[
-1.1210729383,
6.3501340743,
0
],
[
-0.4379548056,
1.8918763365,
9.9075897264
... | -55.671173 | [
[
0.05236914,
0.02027609,
-0.40605181
],
[
0.03261494,
0.56009751,
0.47258958
],
[
-0.27171648,
-0.33173771,
-0.80791817
],
[
0.19700817,
-0.11520333,
-0.01229587
],
[
-0.14550168,
0.22856952,
-0.02394152
],
[
0.1304835,
0.91532... | [
-2.34985685,
17.76222078,
2.85965897,
35.70724644,
12.14459643,
-3.83049767
] | matpes-20240214_1078314_13 | 0 | PBE | null | -2.638587 | [
0.4099167221,
0.7335624487,
0.9146647053,
0.2285502455,
0.2720072807,
1.0652400552,
0.6782264224,
0.6349554759
] | [
16.071839,
16.067175,
12.756191,
12.789865,
5.603667,
5.313202,
5.820091,
5.577971
] | [
7.183402,
7.227666,
3.873087,
4.139764,
-0.102442,
-0.061098,
-0.080756,
-0.029292
] | {
"original_mp_id": "mp-1078314",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 660,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.139149,
0.173632,
0.04195,
0.024189,
-0.075107,
0.002009,
-0.163561,
-0.142261
] | {
"partial_charges": [
0.564237,
0.570019,
0.071332,
0.026888,
-0.341239,
-0.158293,
-0.530767,
-0.202179
],
"bond_order_sums": [
2.37007,
2.284352,
3.373942,
2.973067,
2.78473,
3.194478,
3.392893,
3.924445
],
"spin_moments": [
8.936561,
... |
{
"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 14:41:03.838241+00:00",
"license": null
} | 5 | [
"Fe",
"Ge",
"La"
] | 3 | {
"La": 1,
"Fe": 1,
"Ge": 3
} | {
"La": 1,
"Fe": 1,
"Ge": 3
} | LaFeGe3 | ABC3 | Fe-Ge-La | 95.928339 | 7.14341 | 19.185668 | {
"crystal_system": "Tetragonal",
"symbol": "I4mm",
"number": 107,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.08835477,
0,
-1.63943615
],
[
-0.65741621,
4.03515197,
-1.63943615
],
[
-0.02972899,
-0.0349655,
5.84... | -29.3418 | [
[
0.08102149,
0.09528992,
0.20204783
],
[
-0.08735354,
-0.10273708,
-0.2178384
],
[
-0.06385105,
-0.07509565,
-0.15922894
],
[
0.13403415,
0.15763846,
0.33424845
],
[
-0.06385105,
-0.07509565,
-0.15922894
]
] | [
-8.87566545,
-8.24731176,
-0.31868535,
4.80893648,
4.08885908,
1.92839049
] | mp-19743 | 0 | PBE | -0.535548 | -4.614056 | [
0.2376299146,
0.2562013214,
0.1872703088,
0.3931120244,
0.1872703088
] | [
9.590563,
14.325379,
14.290136,
14.503785,
14.290136
] | [
-0.016587,
0.304134,
-0.012114,
-0.015916,
-0.012114
] | {
"original_mp_id": "mp-19743",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.682509,
0.209273,
-0.282451,
-0.32688,
-0.282452
] | {
"partial_charges": [
1.133976,
-0.405138,
-0.173298,
-0.38224,
-0.1733
],
"bond_order_sums": [
2.819631,
4.761797,
3.867215,
3.881214,
3.867216
],
"spin_moments": [
-0.02447,
0.295947,
-0.007002,
-0.010069,
-0.007002
],
"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 14:40:31.309154+00:00",
"license": null
} | 4 | [
"Ir",
"Mg",
"Zn"
] | 3 | {
"Mg": 1,
"Zn": 2,
"Ir": 1
} | {
"Mg": 1,
"Zn": 2,
"Ir": 1
} | MgZn2Ir | ABC2 | Ir-Mg-Zn | 59.826388 | 9.640756 | 14.956597 | {
"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": [
[
4.069794241,
0,
0
],
[
-1.6720467286,
4.4546760027,
0
],
[
-0.0375206059,
1.5438894457,
3.2999260785
... | -13.499119 | [
[
0.31187798,
-0.26147587,
0.21164667
],
[
-0.03783674,
-0.02545685,
1.00211294
],
[
0.18494725,
0.17876724,
-0.51704001
],
[
-0.45898848,
0.10816548,
-0.6967196
]
] | [
10.92859099,
22.85511048,
46.13959356,
-17.67389549,
14.68225635,
-32.30598021
] | matpes-20240214_1093758_8 | 0 | PBE | null | -3.009818 | [
0.4587284795,
1.0031500459,
0.5774890331,
0.8413016087
] | [
6.440714,
12.005711,
11.979531,
10.574044
] | [
0.000065,
0.000011,
0.000002,
0.000816
] | {
"original_mp_id": "mp-1093758",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 199,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.018663,
0.068028,
0.067003,
-0.153694
] | {
"partial_charges": [
1.084846,
0.004383,
0.015252,
-1.104481
],
"bond_order_sums": [
1.699766,
3.209971,
3.223854,
4.745516
],
"spin_moments": [
0.000213,
-0.000094,
-0.000062,
0.000836
],
"dipoles": [
[
0.003639,
-0.004954,
0.005027
... |
{
"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 14:42:09.352493+00:00",
"license": null
} | 24 | [
"B",
"H",
"K"
] | 3 | {
"K": 4,
"B": 4,
"H": 16
} | {
"K": 1,
"B": 1,
"H": 4
} | KBH4 | ABC4 | B-H-K | 245.502302 | 1.459395 | 10.229263 | {
"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": [
[
3.411865,
0,
0
],
[
0,
8.160516,
0
],
[
0,
0,
8.817513
]
],
"pbc": [
true,
tr... | -87.177603 | [
[
0,
-0.01529971,
-0.00042267
],
[
0,
0.01529971,
0.00042267
],
[
0,
0.01529971,
-0.00042267
],
[
0,
-0.01529971,
0.00042267
],
[
0,
0.01328366,
0.02243148
],
[
0,
-0.01328366,
-0.02243148
],
[
0,
-0.01328366,
... | [
2.89422455,
-0.04524858,
2.69406282,
0,
0,
0
] | mp-24814 | 1.4109 | PBE | -0.076156 | -2.809338 | [
0.0153055472,
0.0153055472,
0.0153055472,
0.0153055472,
0.0260696551,
0.0260696551,
0.0260696551,
0.0260696551,
0.0304653804,
0.0304653804,
0.0304653804,
0.0304653804,
0.0304653804,
0.0304653804,
0.0304653804,
0.0304653804,
0.0188711782,
0.0188711782,
0.0188711782,
0.0188711782... | [
8.20122,
8.20122,
8.20122,
8.20122,
2.460554,
2.460554,
2.460554,
2.460554,
0.973254,
0.973254,
1.059494,
1.059494,
1.059494,
1.059494,
0.973254,
0.973254,
1.662589,
1.662589,
1.662589,
1.662589,
1.642888,
1.642888,
1.642888,
1.642888
] | [
0,
0,
0,
0,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-24814",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.638472,
0.638472,
0.638473,
0.638473,
-0.610488,
-0.610486,
-0.610488,
-0.610486,
0.016052,
0.016052,
0.016052,
0.016052,
0.016376,
0.016376,
0.016376,
0.016376,
-0.030599,
-0.030599,
-0.030599,
-0.030599,
-0.029815,
-0.029815,
-0.029815,
-0.029815
] | {
"partial_charges": [
0.866646,
0.866646,
0.866647,
0.866647,
-0.275795,
-0.275792,
-0.275795,
-0.275792,
-0.024766,
-0.024766,
-0.024766,
-0.024766,
-0.024216,
-0.024216,
-0.024216,
-0.024216,
-0.289423,
-0.289423,
-0.289423,
-0.289423,... |
{
"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 14:41:17.159041+00:00",
"license": null
} | 5 | [
"Gd",
"O",
"Zr"
] | 3 | {
"Gd": 1,
"Zr": 1,
"O": 3
} | {
"Gd": 1,
"Zr": 1,
"O": 3
} | GdZrO3 | ABC3 | Gd-O-Zr | 70.563228 | 6.976774 | 14.112646 | {
"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": [
[
3.6539488912,
0,
0
],
[
-0.1643047589,
3.4568712502,
0
],
[
-0.2609620813,
0.008395077,
5.5864094708
... | -50.213448 | [
[
-0.00724419,
0.22575084,
-0.1338927
],
[
0.46529091,
-0.13077906,
0.94188041
],
[
-0.1311591,
-0.21567391,
-0.15947199
],
[
-0.09860933,
-0.00754318,
0.32942743
],
[
-0.22827828,
0.12824531,
-0.97794315
]
] | [
-84.04182913,
-75.81126467,
-17.23225656,
73.8922109,
29.12135108,
-3.74973178
] | matpes-20240214_1184599_2 | 0 | PBE | null | -7.043979 | [
0.2625703242,
1.0586489032,
0.2985787343,
0.3439522222,
1.0123885802
] | [
16.239572,
9.719493,
7.351562,
7.343723,
7.34565
] | [
6.881764,
-0.058561,
-0.011072,
0.009339,
-0.003022
] | {
"original_mp_id": "mp-1184599",
"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"
} | [
0.963421,
1.326375,
-0.795313,
-0.746333,
-0.74815
] | {
"partial_charges": [
1.546523,
1.936413,
-1.190419,
-1.151119,
-1.141398
],
"bond_order_sums": [
2.669493,
3.343486,
2.354996,
2.056291,
2.202634
],
"spin_moments": [
6.90448,
-0.071389,
-0.012999,
0.002867,
-0.00451
],
"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 14:42:26.104545+00:00",
"license": null
} | 11 | [
"O",
"Pr",
"Re"
] | 3 | {
"Pr": 1,
"Re": 2,
"O": 8
} | {
"Pr": 1,
"Re": 2,
"O": 8
} | Pr(ReO4)2 | AB2C8 | O-Pr-Re | 219.759884 | 4.845888 | 19.978171 | {
"crystal_system": "Trigonal",
"symbol": "P-3",
"number": 147,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.136286,
-5.432207,
0
],
[
3.136286,
5.432207,
0
],
[
0,
0,
6.449506
]
],
"pbc": [
... | -92.39327 | [
[
0,
0,
0
],
[
-0.00010947,
0.00004729,
-0.41855401
],
[
0.00010947,
-0.00004729,
0.41855401
],
[
-0.12272616,
-0.12654831,
-0.00859281
],
[
0.17075074,
-0.04318787,
-0.00898389
],
[
-0.00009431,
0.00000889,
0.04277117
],
... | [
-8.50683799,
-8.53481226,
-4.14932466,
-0.00196696,
-0.00028886,
-0.02641727
] | mp-754632 | 0 | PBE | -2.048005 | -6.238382 | [
0,
0.418554027,
0.418554027,
0.1764936868,
0.1763567906,
0.0427712749,
0.1764996241,
0.1764996241,
0.0427712749,
0.1763567906,
0.1764936868
] | [
10.88707,
10.382116,
10.382116,
6.96097,
6.960449,
6.791158,
6.961789,
6.961787,
6.791126,
6.96045,
6.960968
] | [
2.260133,
0.249867,
0.249867,
0.027525,
0.027504,
0.037449,
0.027544,
0.027544,
0.037449,
0.027504,
0.027525
] | {
"original_mp_id": "mp-754632",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.351897,
1.411616,
1.411616,
-0.555973,
-0.555974,
-0.419648,
-0.55597,
-0.55597,
-0.419648,
-0.555974,
-0.555973
] | {
"partial_charges": [
2.034977,
2.069113,
2.069112,
-0.813552,
-0.813558,
-0.645944,
-0.813547,
-0.813547,
-0.645944,
-0.813557,
-0.813552
],
"bond_order_sums": [
2.2499,
5.485377,
5.485377,
1.91782,
1.917818,
1.754403,
1.917807,
1.91780... |
{
"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 14:41:28.001002+00:00",
"license": null
} | 4 | [
"In",
"Pt",
"Sc"
] | 3 | {
"Sc": 2,
"In": 1,
"Pt": 1
} | {
"Sc": 2,
"In": 1,
"Pt": 1
} | Sc2InPt | ABC2 | In-Pt-Sc | 87.541156 | 7.583935 | 21.885289 | {
"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": [
[
6.3610048446,
0,
0
],
[
0.7795313143,
5.289843383,
0
],
[
-0.0823717148,
2.8561421911,
2.601619259
... | -23.696047 | [
[
0.17729703,
-0.32772942,
-0.15570716
],
[
0.11324603,
0.18385114,
0.10656671
],
[
-0.19646748,
-0.19285866,
0.10828545
],
[
-0.09407558,
0.33673695,
-0.059145
]
] | [
59.60778855,
-21.95408211,
-21.8702168,
-4.70729933,
1.07951784,
7.37870674
] | matpes-20240214_1097391_3 | 0 | PBE | null | -4.684385 | [
0.403838494,
0.2407952837,
0.2958372392,
0.3545985325
] | [
9.706798,
9.579496,
13.860804,
11.852902
] | [
0.000544,
0.000162,
0.000486,
0.000545
] | {
"original_mp_id": "mp-1097391",
"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"
} | [
0.141151,
0.12318,
-0.273544,
0.009213
] | {
"partial_charges": [
0.808556,
0.963858,
-0.645502,
-1.126912
],
"bond_order_sums": [
2.835457,
2.609872,
3.392231,
4.120107
],
"spin_moments": [
0.000786,
0.000353,
0.000413,
0.000184
],
"dipoles": [
[
-0.022678,
0.017408,
-0.01236
... |
{
"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 14:40:51.212253+00:00",
"license": null
} | 4 | [
"Fe",
"Li",
"S"
] | 3 | {
"Li": 1,
"Fe": 1,
"S": 2
} | {
"Li": 1,
"Fe": 1,
"S": 2
} | LiFeS2 | ABC2 | Fe-Li-S | 61.346566 | 3.435383 | 15.336642 | {
"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": [
[
3.2862919345,
0,
0
],
[
1.6109547924,
2.9661668728,
0
],
[
-0.6269171788,
1.500384405,
6.2934464102
... | -20.948505 | [
[
0.23345748,
-0.17119471,
0.14621804
],
[
-0.0938028,
0.80038707,
0.16879893
],
[
-0.34963897,
-0.37808188,
-0.70181988
],
[
0.20998429,
-0.25111048,
0.3868029
]
] | [
-0.08751296,
9.88771845,
-33.19192222,
-33.47174347,
13.59984864,
-1.10577709
] | matpes-20240214_756094_12 | 0 | PBE | null | -3.890872 | [
0.3243296763,
0.8233538157,
0.8704851873,
0.5067211843
] | [
2.120417,
13.151278,
6.921007,
6.807297
] | [
0.000386,
0.980248,
0.030084,
-0.01001
] | {
"original_mp_id": "mp-756094",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 449,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.296609,
0.396904,
-0.376398,
-0.317116
] | {
"partial_charges": [
0.768202,
0.611357,
-0.750513,
-0.629046
],
"bond_order_sums": [
0.561237,
3.599664,
2.955122,
2.942331
],
"spin_moments": [
-0.000261,
0.979006,
0.027872,
-0.005907
],
"dipoles": [
[
-0.006518,
-0.004555,
-0.0012... |
{
"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 14:42:34.290057+00:00",
"license": null
} | 14 | [
"Ca",
"Ho",
"S"
] | 3 | {
"Ca": 2,
"Ho": 4,
"S": 8
} | {
"Ca": 1,
"Ho": 2,
"S": 4
} | Ca(HoS2)2 | AB2C4 | Ca-Ho-S | 291.286042 | 5.680178 | 20.806146 | {
"crystal_system": "Tetragonal",
"symbol": "I-42d",
"number": 122,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-4.17449,
4.17449,
4.178812
],
[
4.17449,
-4.17449,
4.178812
],
[
4.17449,
4.17449,
-4.178812
]
... | -90.655224 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00150321,
0
],
[
-0.00150321,
0,
0
],
[
0,
-0.00150321,
0
],
[
0.00150321,
0,
0
],
[
-0.01646399,
-0.03356545,
0.0183203
],
[
-0.03356545,
-0.01646399,
0.01832... | [
5.76672909,
5.76672909,
5.15145657,
0,
0,
0
] | mp-34011 | 0.1402 | PBE | -1.983791 | -4.733679 | [
0,
0,
0.00150321,
0.00150321,
0.00150321,
0.00150321,
0.0416333495,
0.0416333495,
0.0416333495,
0.0416333495,
0.0416333495,
0.0416333495,
0.0416333495,
0.0416333495
] | [
8.540371,
8.540371,
19.219528,
19.219846,
19.219846,
19.219528,
7.254398,
7.254398,
7.256298,
7.254837,
7.254722,
7.256298,
7.254837,
7.254722
] | [
0.006266,
0.006266,
3.811178,
3.811173,
3.811173,
3.811178,
0.092849,
0.092849,
0.092845,
0.09285,
0.092839,
0.092845,
0.09285,
0.092839
] | {
"original_mp_id": "mp-34011",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.445967,
0.445967,
0.839014,
0.838992,
0.838992,
0.839014,
-0.53104,
-0.53104,
-0.531067,
-0.531058,
-0.530807,
-0.531067,
-0.531058,
-0.530807
] | {
"partial_charges": [
1.335664,
1.335664,
1.6408,
1.64078,
1.64078,
1.6408,
-1.154287,
-1.154287,
-1.154328,
-1.154301,
-1.154328,
-1.154328,
-1.154301,
-1.154328
],
"bond_order_sums": [
1.561198,
1.561198,
2.418149,
2.418174,
2.418174,
... |
{
"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 14:40:29.028965+00:00",
"license": null
} | 5 | [
"Mg",
"Na",
"Sb"
] | 3 | {
"Na": 2,
"Mg": 1,
"Sb": 2
} | {
"Na": 2,
"Mg": 1,
"Sb": 2
} | Na2MgSb2 | AB2C2 | Mg-Na-Sb | 156.842707 | 3.322339 | 31.368541 | {
"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": [
[
3.9085201603,
0,
0
],
[
0.6077278246,
9.4266736112,
0
],
[
-2.4105383113,
-3.4388926097,
4.2569005214
... | -12.875504 | [
[
-0.0534284,
-0.32624108,
0.06959599
],
[
-0.09136899,
0.8281735,
0.06027124
],
[
0.05321402,
-0.47101108,
-0.32088924
],
[
-0.18647382,
-0.09407369,
0.47300322
],
[
0.27805718,
0.06315236,
-0.28198121
]
] | [
-35.83440615,
22.07748452,
1.05283854,
-8.58828292,
3.32405289,
-11.96869243
] | matpes-20240214_1210706_3 | 0 | PBE | null | -1.909596 | [
0.3378334472,
0.8353755208,
0.5724098826,
0.5170632368,
0.4010204717
] | [
6.228767,
6.235067,
6.696916,
6.404419,
6.434831
] | [
-0.000008,
0.000009,
0.000019,
-0.00009,
-0.000107
] | {
"original_mp_id": "mp-1210706",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 204,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.274202,
0.251367,
0.234399,
-0.332579,
-0.427389
] | {
"partial_charges": [
0.686525,
0.629495,
0.87585,
-1.075271,
-1.116598
],
"bond_order_sums": [
0.7703,
0.795623,
1.811001,
2.37903,
2.410476
],
"spin_moments": [
-0.000026,
-0.000002,
0.000027,
-0.000067,
-0.000109
],
"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 14:40:46.816745+00:00",
"license": null
} | 3 | [
"Al",
"Ru"
] | 2 | {
"Al": 2,
"Ru": 1
} | {
"Al": 2,
"Ru": 1
} | Al2Ru | AB2 | Al-Ru | 51.522062 | 4.996665 | 17.174021 | {
"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": [
[
3.2630223014,
0,
0
],
[
1.3730586902,
3.5034589022,
0
],
[
-1.851840303,
-0.097633638,
4.5068818099
... | -15.45832 | [
[
-0.52497943,
-0.0055623,
0.14165777
],
[
0.88213517,
-0.55469176,
0.28751694
],
[
-0.35715574,
0.56025405,
-0.42917472
]
] | [
39.87480422,
5.93183389,
141.98233494,
215.32756697,
-140.05446229,
-163.01823325
] | matpes-20240214_1009834_6 | 0 | PBE | null | -4.44534 | [
0.543784208,
1.0809770569,
0.7909714049
] | [
1.713141,
2.124217,
16.162641
] | [
-0.000196,
-0.000207,
0.00189
] | {
"original_mp_id": "mp-1009834",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 206,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.277583,
-0.316006,
0.593589
] | {
"partial_charges": [
0.417971,
0.440753,
-0.858724
],
"bond_order_sums": [
3.481704,
3.53798,
5.098946
],
"spin_moments": [
-0.000276,
-0.000214,
0.001976
],
"dipoles": [
[
0.039022,
-0.019028,
-0.12194
],
[
-0.022275,
0.03646... |
{
"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 14:41:37.287947+00:00",
"license": null
} | 20 | [
"Gd",
"S",
"Yb"
] | 3 | {
"Yb": 4,
"Gd": 4,
"S": 12
} | {
"Yb": 1,
"Gd": 1,
"S": 3
} | YbGdS3 | ABC3 | Gd-S-Yb | 442.556042 | 6.400952 | 22.127802 | {
"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": [
[
3.95578,
0,
0
],
[
0,
10.070272,
0
],
[
0,
0,
11.109511
]
],
"pbc": [
true,
t... | -147.251909 | [
[
0,
-0.22045873,
0.1846162
],
[
0,
0.22045873,
0.1846162
],
[
0,
0.22045873,
-0.1846162
],
[
0,
-0.22045873,
-0.1846162
],
[
0,
-0.13303203,
0.5192368
],
[
0,
0.13303203,
0.5192368
],
[
0,
0.13303203,
-0.519... | [
-11.79675561,
12.71895798,
-18.31833955,
0,
0,
0
] | mp-1215815 | 0 | PBE | -1.836872 | -4.836884 | [
0.2875503311,
0.2875503311,
0.2875503311,
0.2875503311,
0.5360078129,
0.5360078129,
0.5360078129,
0.5360078129,
0.6559224042,
0.6559224042,
0.6559224042,
0.6559224042,
1.0206454519,
1.0206454519,
1.0206454519,
1.0206454519,
0.1572699111,
0.1572699111,
0.1572699111,
0.1572699111... | [
22.374766,
22.374766,
22.374766,
22.374766,
16.190266,
16.190266,
16.190266,
16.190266,
7.054867,
7.054867,
7.054867,
7.054867,
7.126097,
7.126097,
7.126097,
7.126097,
7.254004,
7.254004,
7.254004,
7.254004
] | [
-0.22848,
-0.22848,
-0.22848,
-0.22848,
6.964413,
6.964413,
6.964413,
6.964413,
-0.032711,
-0.032711,
-0.032711,
-0.032711,
-0.027744,
-0.027744,
-0.027744,
-0.027744,
0.005163,
0.005163,
0.005163,
0.005163
] | {
"original_mp_id": "mp-1215815",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.722571,
0.722571,
0.722571,
0.722571,
0.813991,
0.813991,
0.813991,
0.813991,
-0.439148,
-0.439148,
-0.439148,
-0.439148,
-0.498384,
-0.498384,
-0.498384,
-0.498384,
-0.599029,
-0.599029,
-0.599029,
-0.599029
] | {
"partial_charges": [
1.424547,
1.424547,
1.424547,
1.424547,
1.67437,
1.67437,
1.67437,
1.67437,
-0.900294,
-0.900294,
-0.900294,
-0.900294,
-1.035326,
-1.035326,
-1.035326,
-1.035326,
-1.163296,
-1.163296,
-1.163296,
-1.163296
],
"... |
{
"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 14:41:22.151033+00:00",
"license": null
} | 4 | [
"Cs",
"Pt"
] | 2 | {
"Cs": 3,
"Pt": 1
} | {
"Cs": 3,
"Pt": 1
} | Cs3Pt | AB3 | Cs-Pt | 264.946245 | 3.721618 | 66.236561 | {
"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": [
[
6.9439744378,
0,
0
],
[
0.1388508367,
7.6716640097,
0
],
[
-1.9611200499,
0.9730094087,
4.9734766329
... | -8.148612 | [
[
0.13274591,
-0.09031758,
0.06972102
],
[
0.12455786,
0.02317917,
0.17408757
],
[
-0.19037124,
0.21392335,
-0.19945254
],
[
-0.06693252,
-0.14678493,
-0.04435606
]
] | [
-5.03912089,
-4.20066515,
-4.16057453,
-1.1487395,
-4.50214903,
6.93174226
] | matpes-20240214_1064000_2 | 0 | PBE | null | -1.810646 | [
0.1750421735,
0.2153100472,
0.3489781145,
0.1673117986
] | [
8.653938,
8.406596,
8.491094,
11.448373
] | [
0.104528,
0.042659,
0.054749,
0.0281
] | {
"original_mp_id": "mp-1064000",
"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"
} | [
0.184449,
0.194074,
0.167615,
-0.546138
] | {
"partial_charges": [
0.333185,
0.517028,
0.488879,
-1.339092
],
"bond_order_sums": [
1.249373,
1.177545,
1.383776,
1.983715
],
"spin_moments": [
0.100455,
0.058721,
0.063307,
0.007554
],
"dipoles": [
[
0.207768,
-0.211848,
0.104515
... |
{
"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 14:41:28.922877+00:00",
"license": null
} | 10 | [
"N",
"S"
] | 2 | {
"S": 6,
"N": 4
} | {
"S": 3,
"N": 2
} | S3N2 | A2B3 | N-S | 2,327.275125 | 0.177248 | 232.727512 | {
"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": [
[
5.2324447263,
0,
0
],
[
2.3917667459,
9.1571597453,
0
],
[
-2.0684307022,
-1.5696657652,
48.5715863553
... | -48.229238 | [
[
-0.67529571,
-0.50894699,
-0.22419255
],
[
-0.32883354,
1.74212283,
2.7129771
],
[
0.27902213,
2.85636914,
1.36381691
],
[
1.62858764,
-0.25644681,
-1.070961
],
[
0.29904221,
2.33777326,
-1.23852344
],
[
-0.38802327,
-0.484901... | [
5.57349746,
3.13860626,
1.12893134,
0.41976477,
-0.14077375,
-1.0319824
] | matpes-20240214_1120742_3 | 0.0952 | PBE | null | -3.038151 | [
0.8748220585,
3.2408900316,
3.1775296343,
1.965965445,
2.6624331672,
0.9292281637,
2.4309401233,
2.3622804575,
3.3185413016,
1.1601999527
] | [
5.264042,
5.363199,
5.326075,
4.614248,
4.972748,
5.718339,
6.015903,
6.078117,
6.408079,
6.239249
] | [
-0.00002,
0.000011,
0.000008,
-0.000011,
-0.000015,
0.000026,
0.000001,
0.000001,
0,
-0.000009
] | {
"original_mp_id": "mp-1120742",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 167,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.184868,
0.142265,
0.110856,
0.357017,
0.299044,
0.087293,
-0.257713,
-0.281451,
-0.320713,
-0.321465
] | {
"partial_charges": [
0.139698,
0.059754,
0.061391,
0.426084,
0.340391,
0.034675,
-0.181966,
-0.18688,
-0.289115,
-0.404033
],
"bond_order_sums": [
2.948566,
3.197859,
3.231869,
3.538266,
3.220376,
2.6076,
3.579313,
3.713188,
3.569072,
... |
{
"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 14:40:14.092317+00:00",
"license": null
} | 2 | [
"Cu",
"Pd"
] | 2 | {
"Cu": 1,
"Pd": 1
} | {
"Cu": 1,
"Pd": 1
} | CuPd | AB | Cu-Pd | 27.689466 | 10.192872 | 13.844733 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7348757907,
0,
0
],
[
1.2879297647,
2.3546748701,
0
],
[
-1.0265376242,
-1.1326360188,
4.2997779512
... | -9.067737 | [
[
-0.09838358,
0.09173064,
0.62264514
],
[
0.09838358,
-0.09173064,
-0.62264514
]
] | [
18.16468865,
-4.19104616,
26.32641775,
37.1748941,
-43.52881744,
12.40552635
] | matpes-20240214_1225656_2 | 0 | PBE | null | -3.677535 | [
0.6370092696,
0.6370092696
] | [
16.807065,
10.192935
] | [
-0.000031,
-0.000043
] | {
"original_mp_id": "mp-1225656",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 131,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.06532,
0.06532
] | {
"partial_charges": [
-0.024067,
0.024067
],
"bond_order_sums": [
2.94519,
3.493454
],
"spin_moments": [
-0.000015,
-0.000058
],
"dipoles": [
[
-0.000371,
0.000644,
0.012355
],
[
0.00127,
-0.001322,
-0.013082
]
],
"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 14:41:26.171477+00:00",
"license": null
} | 8 | [
"I",
"Pu"
] | 2 | {
"Pu": 6,
"I": 2
} | {
"Pu": 3,
"I": 1
} | Pu3I | AB3 | I-Pu | 289.341334 | 9.85856 | 36.167667 | {
"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": [
[
8.5955881643,
0,
0
],
[
-0.9455991076,
6.0139256527,
0
],
[
2.4118580288,
1.2327553822,
5.5972773299
... | -81.333767 | [
[
0.24481013,
-0.52705947,
0.43641653
],
[
0.21472674,
-0.30378659,
0.01638874
],
[
-3.31694508,
1.77286625,
0.08435795
],
[
2.45488162,
0.00023403,
-0.28224508
],
[
0.10379408,
0.23055294,
-0.10171534
],
[
0.03559504,
0.9090221... | [
71.85533211,
5.7192246,
15.51136691,
17.95208919,
-7.17112109,
-45.69627133
] | matpes-20240214_1186821_20 | 0 | PBE | null | -2.32524 | [
0.7267620466,
0.3723740806,
3.7619537036,
2.4710536433,
0.2725323459,
1.9107754223,
2.5935082286,
3.1851056989
] | [
15.629161,
15.710971,
15.875927,
15.765228,
15.814123,
15.752627,
7.731367,
7.720597
] | [
6.408905,
6.554986,
6.419191,
6.367045,
6.515878,
6.332812,
0.302983,
0.373942
] | {
"original_mp_id": "mp-1186821",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 79,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.058283,
0.066556,
0.062444,
0.066509,
0.013572,
0.029307,
-0.093001,
-0.203669
] | {
"partial_charges": [
0.193261,
0.084637,
0.044838,
0.050951,
0.058741,
0.091796,
-0.239851,
-0.284371
],
"bond_order_sums": [
3.946984,
3.516661,
4.32104,
4.364128,
3.904569,
4.22945,
3.430727,
4.310284
],
"spin_moments": [
6.524678,
6.... |
{
"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 14:40:37.889124+00:00",
"license": null
} | 2 | [
"Al",
"Rh"
] | 2 | {
"Al": 1,
"Rh": 1
} | {
"Al": 1,
"Rh": 1
} | AlRh | AB | Al-Rh | 28.858189 | 7.473875 | 14.429095 | {
"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": [
[
3.160616554,
0,
0
],
[
-1.1638320379,
2.4309496185,
0
],
[
0.0826958028,
0.7477657326,
3.755963011
... | -12.101001 | [
[
0.0991633,
-0.13059192,
0.04243
],
[
-0.0991633,
0.13059192,
-0.04243
]
] | [
3.16510919,
87.56491631,
33.04483541,
-18.96767151,
-17.88968026,
-147.48145383
] | matpes-20240214_364_24 | 0 | PBE | null | -5.222056 | [
0.1693750706,
0.1693750706
] | null | null | {
"original_mp_id": "mp-364",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 331,
"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 14:40:58.327938+00:00",
"license": null
} | 4 | [
"I",
"Sm"
] | 2 | {
"Sm": 3,
"I": 1
} | {
"Sm": 3,
"I": 1
} | Sm3I | AB3 | I-Sm | 165.792264 | 5.788966 | 41.448066 | {
"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": [
[
5.6736859293,
0,
0
],
[
2.4169709953,
8.6642461658,
0
],
[
0.7598242522,
0.4643671261,
3.3726260263
... | -29.439369 | [
[
0.05167847,
0.33201039,
-0.56234445
],
[
0.25118057,
-0.28423495,
-0.0777231
],
[
-0.55827688,
0.52270018,
0.25366911
],
[
0.25541784,
-0.57047563,
0.38639844
]
] | [
-2.1086335,
1.70366474,
38.35158306,
9.61253442,
14.23988932,
-26.00126094
] | matpes-20240214_978798_3 | 0 | PBE | null | -2.064929 | [
0.6550823183,
0.387197709,
0.8057521767,
0.7348363572
] | [
15.492323,
16.115014,
15.576356,
7.816308
] | [
-6.655612,
-7.055105,
-6.692385,
-0.189802
] | {
"original_mp_id": "mp-978798",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 49,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.081465,
-0.050597,
0.070073,
-0.10094
] | {
"partial_charges": [
0.300993,
-0.064878,
0.231123,
-0.467238
],
"bond_order_sums": [
2.981982,
3.227548,
2.589695,
2.232214
],
"spin_moments": [
-6.804505,
-6.91928,
-6.845626,
-0.023495
],
"dipoles": [
[
0.079863,
-0.421047,
0.05681... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.