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 14:56:41.278519+00:00",
"license": null
} | 9 | [
"Ba",
"Cu",
"O",
"Sb",
"Y"
] | 5 | {
"Ba": 1,
"Y": 1,
"Cu": 1,
"Sb": 1,
"O": 5
} | {
"Ba": 1,
"Y": 1,
"Cu": 1,
"Sb": 1,
"O": 5
} | BaYCuSbO5 | ABCDE5 | Ba-Cu-O-Sb-Y | 146.126114 | 5.585685 | 16.236235 | {
"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": [
[
3.2488266663,
0,
0
],
[
0.9450930161,
5.6392359273,
0
],
[
-0.55041575,
-1.9639363761,
7.9759244064
... | -131.635438 | [
[
0.00409489,
-0.53142172,
1.54007097
],
[
0.09484444,
0.91471339,
-0.24154025
],
[
0.69317961,
-0.13580166,
0.00069992
],
[
-0.08667882,
-0.29048848,
-0.78947911
],
[
-0.18327003,
0.8892962,
0.19560554
],
[
-0.03609699,
-0.6158... | [
61.81488437,
47.67624993,
-18.4788244,
-34.29888353,
-1.5124721,
-5.25388759
] | matpes-20240214_1042151_3 | 0 | r2SCAN | null | -4.834809 | [
1.6291851967,
0.9508089955,
0.7063572414,
0.845679632,
0.9288149237,
1.0324664783,
0.8968087867,
1.4903229515,
1.131766924
] | [
8.466243,
8.835928,
16.369774,
2.933149,
7.280304,
7.333385,
7.31397,
7.203699,
7.263549
] | [
0.01094,
0.000695,
0.129522,
0.11633,
0.081554,
0.020746,
0.043542,
0.093508,
0.00798
] | {
"original_mp_id": "mp-1042151",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 357,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.953959,
1.127703,
0.507828,
0.743634,
-0.577944,
-0.805804,
-0.699389,
-0.545595,
-0.704391
] | {
"partial_charges": [
1.352054,
1.837524,
0.451512,
1.359577,
-0.969129,
-1.140629,
-1.072092,
-0.877189,
-0.941629
],
"bond_order_sums": [
2.028207,
2.564262,
2.653603,
4.486237,
2.051428,
2.157211,
2.136165,
2.264737,
1.914375
],
"spin... |
{
"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 14:56:34.577479+00:00",
"license": null
} | 3 | [
"Co",
"Sb",
"Ta"
] | 3 | {
"Ta": 1,
"Co": 1,
"Sb": 1
} | {
"Ta": 1,
"Co": 1,
"Sb": 1
} | TaCoSb | ABC | Co-Sb-Ta | 57.855006 | 10.379726 | 19.285002 | {
"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": [
[
2.8820824292,
0,
0
],
[
1.481468907,
7.1509316835,
0
],
[
-0.9751879612,
-4.0319176201,
2.8071906887
... | -85.061027 | [
[
-0.03675653,
-0.31133207,
0.56327051
],
[
-0.48794907,
0.78150829,
-0.42615093
],
[
0.5247056,
-0.47017622,
-0.13711958
]
] | [
25.56026002,
-100.29742863,
-86.70619728,
25.07104528,
-5.7302697,
39.22433262
] | matpes-20240214_31459_95 | 0 | r2SCAN | null | -4.463113 | [
0.6446335143,
1.0151128594,
0.7177627907
] | [
10.26565,
9.447569,
5.286781
] | [
0.000008,
0.00092,
0.00002
] | {
"original_mp_id": "mp-31459",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 352,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.187933,
0.031943,
-0.219876
] | {
"partial_charges": [
0.21566,
-0.287937,
0.072277
],
"bond_order_sums": [
4.588568,
3.89177,
4.723495
],
"spin_moments": [
-0.000019,
0.000949,
0.000019
],
"dipoles": [
[
-0.001616,
0.009726,
0.054666
],
[
-0.045019,
-0.036399... |
{
"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 14:56:33.205949+00:00",
"license": null
} | 5 | [
"Mo",
"N"
] | 2 | {
"Mo": 3,
"N": 2
} | {
"Mo": 3,
"N": 2
} | Mo3N2 | A2B3 | Mo-N | 63.184235 | 8.300389 | 12.636847 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.232857438,
0,
0
],
[
1.019028147,
5.5668355659,
0
],
[
-4.2369474369,
0.9655317798,
0.9278385691
... | -93.010011 | [
[
-0.21221428,
-0.06433582,
0.53464149
],
[
0.11919502,
0.26361095,
-0.46990245
],
[
0.36647938,
-0.12216101,
-0.16492445
],
[
0.01094503,
0.34262116,
0.35804824
],
[
-0.28440516,
-0.41973528,
-0.25786283
]
] | [
-54.9425762,
131.38922588,
-84.21923885,
141.84195798,
64.48236458,
-211.09995448
] | matpes-20240214_32652_6 | 0 | r2SCAN | null | -4.569319 | [
0.5788052533,
0.5518210745,
0.4200363348,
0.4956890105,
0.5688209203
] | [
11.085172,
11.082208,
11.264197,
6.284255,
6.284169
] | [
0.000067,
0.000068,
0.000053,
-0.000004,
-0.000005
] | {
"original_mp_id": "mp-32652",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 289,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.576549,
0.575153,
0.524455,
-0.840645,
-0.835513
] | {
"partial_charges": [
0.545156,
0.542463,
0.368625,
-0.732204,
-0.72404
],
"bond_order_sums": [
4.624888,
4.655482,
4.957971,
3.102909,
3.083679
],
"spin_moments": [
0.000068,
0.000069,
0.000054,
-0.000005,
-0.000006
],
"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 14:56:15.250573+00:00",
"license": null
} | 2 | [
"N",
"W"
] | 2 | {
"W": 1,
"N": 1
} | {
"W": 1,
"N": 1
} | WN | AB | N-W | 21.266927 | 15.448032 | 10.633463 | {
"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": [
[
3.0846448007,
0,
0
],
[
1.4875716517,
3.045139841,
0
],
[
1.6573925222,
0.4602621938,
2.2640829466
... | -59.796802 | [
[
-0.00302461,
-1.59202694,
-0.94113133
],
[
0.00302461,
1.59202694,
0.94113133
]
] | [
-358.38030723,
210.15666608,
140.16950369,
269.23142357,
-60.40625275,
14.3864289
] | matpes-20240214_1001828_61 | 0 | r2SCAN | null | -5.974054 | [
1.8494018239,
1.8494018239
] | [
12.469826,
6.530174
] | [
0.000016,
-0.000001
] | {
"original_mp_id": "mp-1001828",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 375,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.003112,
-1.003112
] | {
"partial_charges": [
0.95886,
-0.95886
],
"bond_order_sums": [
4.991274,
3.543089
],
"spin_moments": [
0.000016,
-0.000001
],
"dipoles": [
[
-0.010293,
-0.00882,
-0.00546
],
[
0.005859,
0.042383,
0.008402
]
],
"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 14:56:49.518812+00:00",
"license": null
} | 8 | [
"Na",
"Tc"
] | 2 | {
"Na": 6,
"Tc": 2
} | {
"Na": 3,
"Tc": 1
} | Na3Tc | AB3 | Na-Tc | 245.70261 | 2.256867 | 30.712826 | {
"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": [
[
20.1593660991,
0,
0
],
[
4.5095181347,
9.2512561234,
0
],
[
1.9959185798,
-2.0992877376,
1.3174440878
... | -68.064352 | [
[
-0.07791268,
-0.08017265,
-0.04101548
],
[
0.07488109,
-0.02769294,
-0.12230994
],
[
-0.10694432,
-0.08541199,
0.11937864
],
[
0.39739091,
0.44992076,
0.02858619
],
[
0.22835138,
-0.18632965,
-0.40518786
],
[
-0.00092545,
0.07... | [
-15.25941253,
-28.13759507,
-7.45179561,
8.63609724,
-4.14441873,
0.82103308
] | matpes-20240214_1186008_2 | 0 | r2SCAN | null | -1.728938 | [
0.1190811031,
0.1460609393,
0.1816137531,
0.6009703785,
0.5010392131,
0.1209867682,
2.0572970704,
1.6244678147
] | [
6.421495,
6.440547,
6.948226,
7.129321,
6.406118,
6.336042,
14.187261,
14.13099
] | [
0.005471,
-0.011517,
0.001248,
0.01198,
-0.004926,
0.013027,
-0.343577,
1.474617
] | {
"original_mp_id": "mp-1186008",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 203,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.080834,
0.078781,
0.063061,
0.044047,
0.097841,
0.1124,
-0.26032,
-0.216644
] | {
"partial_charges": [
0.167535,
0.137974,
0.107,
0.027239,
0.224305,
0.274638,
-0.514204,
-0.424487
],
"bond_order_sums": [
1.20156,
1.151953,
1.234882,
1.180939,
1.09022,
1.081217,
4.629106,
4.488335
],
"spin_moments": [
0.010243,
-0.01... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:43.050923+00:00",
"license": null
} | 3 | [
"S",
"W"
] | 2 | {
"W": 1,
"S": 2
} | {
"W": 1,
"S": 2
} | WS2 | AB2 | S-W | 57.588749 | 7.150075 | 19.19625 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.7506170068,
0,
0
],
[
5.9440673229,
1.3188187727,
0
],
[
-5.852086917,
0.4207734691,
2.7723940212
... | -68.033663 | [
[
-0.79326652,
0.88534254,
-0.24009491
],
[
-0.12095261,
-0.47251839,
0.22730516
],
[
0.91421913,
-0.41282415,
0.01278975
]
] | [
-49.64668216,
-54.40548408,
-81.69539233,
-79.73106302,
-30.17310839,
27.56015706
] | matpes-20240214_9813_34 | 0 | r2SCAN | null | -4.792339 | [
1.2127443056,
0.5381178296,
1.0031869089
] | [
12.483882,
6.790989,
6.725129
] | [
-0.000035,
0.000001,
0.000007
] | {
"original_mp_id": "mp-9813",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 297,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.808289,
-0.448014,
-0.360275
] | {
"partial_charges": [
0.978003,
-0.543131,
-0.434872
],
"bond_order_sums": [
4.746819,
3.509006,
2.854023
],
"spin_moments": [
-0.000037,
0.000002,
0.000008
],
"dipoles": [
[
0.060929,
0.01879,
0.016604
],
[
0.159471,
-0.043077... |
{
"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 14:56:23.440256+00:00",
"license": null
} | 2 | [
"Al",
"Ce"
] | 2 | {
"Ce": 1,
"Al": 1
} | {
"Ce": 1,
"Al": 1
} | CeAl | AB | Al-Ce | 43.258019 | 6.414348 | 21.62901 | {
"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": [
[
3.323510921,
0,
0
],
[
-1.3877873381,
2.4260536928,
0
],
[
-1.0372357049,
1.6654442101,
5.3649924277
... | -37.53821 | [
[
0.41054277,
0.02413939,
0.20294807
],
[
-0.41054277,
-0.02413939,
-0.20294807
]
] | [
-32.67862132,
74.29481092,
28.81707759,
6.70965147,
-10.3028426,
-29.37771927
] | matpes-20240214_10879_17 | 0 | r2SCAN | null | -3.846869 | [
0.458602219,
0.458602219
] | [
11.615991,
3.384009
] | [
0.000029,
0.000006
] | {
"original_mp_id": "mp-10879",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 21,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.264448,
-0.264448
] | {
"partial_charges": [
0.120062,
-0.120062
],
"bond_order_sums": [
4.637228,
2.965838
],
"spin_moments": [
0.000032,
0.000003
],
"dipoles": [
[
-0.002474,
-0.011517,
0.003005
],
[
0.009234,
0.002564,
0.003335
]
],
"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 14:56:54.201186+00:00",
"license": null
} | 4 | [
"K",
"Th"
] | 2 | {
"K": 3,
"Th": 1
} | {
"K": 3,
"Th": 1
} | K3Th | AB3 | K-Th | 739.244289 | 0.784695 | 184.811072 | {
"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": [
[
3.7605180217,
0,
0
],
[
-0.3358893503,
96.6710888802,
0
],
[
1.3352695716,
3.0398017363,
2.0334977367
... | -89.071723 | [
[
-0.00203242,
-0.36039694,
0.28780186
],
[
0.00047905,
0.05382318,
-0.08022464
],
[
0.01312758,
-0.12475112,
0.21448694
],
[
-0.01157422,
0.43132488,
-0.42206417
]
] | [
0.93867593,
-0.33577218,
-1.91059589,
-0.91274288,
0.38685151,
0.77659667
] | matpes-20240214_1185177_16 | 0 | r2SCAN | null | -1.589405 | [
0.46121578,
0.096608266,
0.2484749942,
0.6035836962
] | [
8.54865,
9.050028,
8.641769,
12.759553
] | [
0.072779,
0.092786,
-0.143715,
1.047987
] | {
"original_mp_id": "mp-1185177",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 330,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.116539,
-0.004881,
0.076308,
-0.187965
] | {
"partial_charges": [
0.189394,
-0.020334,
0.129045,
-0.298105
],
"bond_order_sums": [
1.252482,
1.395757,
1.150038,
3.606698
],
"spin_moments": [
0.108958,
0.06634,
-0.128105,
1.022896
],
"dipoles": [
[
0.002523,
0.162958,
-0.215958
... |
{
"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 14:57:44.488357+00:00",
"license": null
} | 24 | [
"F",
"Li",
"O",
"V"
] | 4 | {
"Li": 8,
"V": 4,
"O": 8,
"F": 4
} | {
"Li": 2,
"V": 1,
"O": 2,
"F": 1
} | Li2VO2F | ABC2D2 | F-Li-O-V | 220.087345 | 3.495427 | 9.170306 | {
"crystal_system": "Monoclinic",
"symbol": "C2",
"number": 5,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.150492,
-4.21279,
0.016954
],
[
-6.209404,
-2.106434,
4.203816
],
[
-4.150613,
0.016928,
-4.212586
... | -200.485468 | [
[
0.03413959,
0.02924622,
-0.03146626
],
[
0.03363613,
0.03032932,
-0.02999348
],
[
-0.02704345,
-0.048287,
0.04432126
],
[
-0.02669307,
-0.04755137,
0.04518933
],
[
0.05318968,
-0.01579333,
0.0149588
],
[
0.05286851,
-0.0166695... | [
-100.63693415,
-85.10558755,
-85.15745307,
-5.25072808,
-0.20641551,
-0.02805224
] | mp-777778 | 0.7791 | r2SCAN | -2.70482 | -5.080377 | [
0.0548723838,
0.0543218716,
0.0709038549,
0.0708218068,
0.0574659641,
0.0573175349,
0.0490558809,
0.0486338589,
0.5989588439,
0.5961931416,
0.596896866,
0.5919038289,
0.0601473466,
0.0615126909,
0.060866491,
0.0604772953,
0.3295374848,
0.3275237984,
0.3324180707,
0.3305690524,
... | [
2.096586,
2.096591,
2.096826,
2.096833,
2.088998,
2.088991,
2.088599,
2.088625,
9.148394,
9.150704,
9.148499,
9.150643,
7.406102,
7.406111,
7.347403,
7.347359,
7.406538,
7.406552,
7.409143,
7.40909,
7.881814,
7.881845,
7.8789,
7.878856
] | [
0.000032,
-0.000031,
0.000021,
-0.00002,
-0.000263,
0.000262,
0.000124,
-0.000124,
-1.790794,
-1.791172,
1.790904,
1.791149,
-0.000125,
0.000108,
0.014624,
-0.014646,
-0.028512,
0.028516,
-0.028411,
0.028364,
0.012933,
-0.012932,
0.012985,
-0.012994
] | {
"original_mp_id": "mp-777778",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.431444,
0.431469,
0.431548,
0.431575,
0.437062,
0.437036,
0.437008,
0.437026,
1.153727,
1.153878,
1.153641,
1.153881,
-0.767903,
-0.767937,
-0.802037,
-0.802064,
-0.832361,
-0.832419,
-0.832925,
-0.833001,
-0.404384,
-0.404406,
-0.404931,
-0.404925
] | {
"partial_charges": [
0.865525,
0.865505,
0.865514,
0.865529,
0.879119,
0.879096,
0.879372,
0.879371,
1.760536,
1.76133,
1.760369,
1.761275,
-1.408787,
-1.408854,
-1.301296,
-1.301279,
-1.397782,
-1.397784,
-1.398795,
-1.398762,
-0.7... |
{
"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 14:56:29.676390+00:00",
"license": null
} | 4 | [
"Ag",
"Ru",
"Sc"
] | 3 | {
"Sc": 2,
"Ag": 1,
"Ru": 1
} | {
"Sc": 2,
"Ag": 1,
"Ru": 1
} | Sc2AgRu | ABC2 | Ag-Ru-Sc | 75.777127 | 6.548838 | 18.944282 | {
"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": [
[
5.1326532519,
0,
0
],
[
0.4155906353,
4.2006016693,
0
],
[
0.6210451949,
-0.5351035675,
3.5146712461
... | -69.173213 | [
[
1.44276866,
-0.60621858,
0.25294338
],
[
-0.41846305,
0.84701556,
0.43165153
],
[
-0.4763443,
-0.55331926,
-0.30858329
],
[
-0.5479613,
0.31252228,
-0.37601162
]
] | [
124.57820018,
6.98189889,
-40.0800479,
-13.43935536,
0.87928977,
24.51724987
] | matpes-20240214_862473_3 | 0 | r2SCAN | null | -4.409424 | [
1.585264245,
1.0386865391,
0.7926473002,
0.7343817129
] | [
9.758337,
9.715696,
11.912142,
15.613825
] | [
0.000102,
0.000098,
0.000016,
-0.00033
] | {
"original_mp_id": "mp-862473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.018417,
0.038823,
0.116863,
-0.174103
] | {
"partial_charges": [
0.829285,
0.829532,
-0.492994,
-1.165824
],
"bond_order_sums": [
3.146573,
3.03808,
3.304524,
4.835651
],
"spin_moments": [
0.000113,
0.00011,
0.000015,
-0.000352
],
"dipoles": [
[
0.027335,
0.042557,
0.012295
... |
{
"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 14:56:35.043139+00:00",
"license": null
} | 4 | [
"Nb",
"Re",
"Ru"
] | 3 | {
"Nb": 2,
"Re": 1,
"Ru": 1
} | {
"Nb": 2,
"Re": 1,
"Ru": 1
} | Nb2ReRu | ABC2 | Nb-Re-Ru | 90.710062 | 8.660385 | 22.677516 | {
"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": [
[
5.6299866208,
0,
0
],
[
-2.345967869,
3.1743557507,
0
],
[
2.4674708334,
1.6330328795,
5.0756597965
... | -121.657774 | [
[
-0.55680984,
0.79313815,
0.51228425
],
[
-0.45870523,
-0.32563438,
-0.05438221
],
[
0.58482489,
-0.15958222,
-0.68435831
],
[
0.43069018,
-0.30792156,
0.22645627
]
] | [
-89.8901795,
-48.75477794,
-72.35812668,
-21.56946846,
-46.04762886,
105.77456729
] | matpes-20240214_1186207_1 | 0 | r2SCAN | null | -5.743071 | [
1.0961480172,
0.5651598555,
0.9142389914,
0.575840395
] | [
10.200946,
10.391252,
13.732785,
14.675016
] | [
-0.000437,
-0.000054,
-0.000381,
-0.00199
] | {
"original_mp_id": "mp-1186207",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 335,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.220487,
0.142196,
-0.278695,
-0.083988
] | {
"partial_charges": [
0.493408,
0.419068,
-0.642814,
-0.269661
],
"bond_order_sums": [
4.218534,
5.104868,
5.781384,
5.314449
],
"spin_moments": [
-0.00041,
-0.000026,
-0.00039,
-0.002036
],
"dipoles": [
[
-0.082866,
0.14466,
0.035169
... |
{
"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 14:56:31.967229+00:00",
"license": null
} | 4 | [
"B",
"C",
"N"
] | 3 | {
"B": 2,
"C": 1,
"N": 1
} | {
"B": 2,
"C": 1,
"N": 1
} | B2CN | ABC2 | B-C-N | 41.647073 | 1.899463 | 10.411768 | {
"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": [
[
14.3537147351,
0,
0
],
[
1.270449528,
1.5683054646,
0
],
[
-8.2609824433,
0.3806402835,
1.8500757936
... | -27.088255 | [
[
-1.07908147,
0.61039191,
-2.75389287
],
[
0.19299072,
-0.38714025,
-0.98672475
],
[
0.07316443,
0.28054941,
1.71801499
],
[
0.81292632,
-0.50380108,
2.02260263
]
] | [
109.94710127,
194.13915809,
-109.57207585,
-7.82814562,
-6.63527417,
256.77918484
] | matpes-20240214_1008526_47 | 0 | r2SCAN | null | -4.486396 | [
3.020086264,
1.0773804915,
1.7423078118,
2.2373167252
] | [
1.317246,
1.418394,
5.124055,
7.140305
] | [
0.000425,
-0.051939,
-0.130606,
-0.086381
] | {
"original_mp_id": "mp-1008526",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 62,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.002042,
0.155215,
0.034227,
-0.191484
] | {
"partial_charges": [
0.394869,
0.431828,
-0.320207,
-0.50649
],
"bond_order_sums": [
3.30848,
3.229899,
2.850425,
3.716026
],
"spin_moments": [
-0.007108,
-0.066526,
-0.120931,
-0.073935
],
"dipoles": [
[
-0.088808,
0.063221,
0.007697... |
{
"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 14:56:35.143968+00:00",
"license": null
} | 5 | [
"O",
"Pa",
"Si"
] | 3 | {
"Pa": 1,
"Si": 1,
"O": 3
} | {
"Pa": 1,
"Si": 1,
"O": 3
} | PaSiO3 | ABC3 | O-Pa-Si | 81.054746 | 6.291847 | 16.210949 | {
"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": [
[
5.2181459034,
0,
0
],
[
-0.2558068411,
5.0691069168,
0
],
[
-2.4385176341,
1.6253660179,
3.0642964472
... | -114.440623 | [
[
1.12038084,
1.05502663,
-0.81264193
],
[
-0.7397855,
-1.14204576,
0.08144421
],
[
-1.11829415,
-1.37866884,
0.23201015
],
[
0.41718954,
0.79730766,
-0.27836575
],
[
0.32050928,
0.66838031,
0.77755333
]
] | [
72.59088454,
70.79814538,
70.69151353,
80.81399764,
-59.97137214,
-78.26978943
] | matpes-20240214_1186401_6 | 0 | r2SCAN | null | -6.113144 | [
1.7403221894,
1.3631523258,
1.7902900005,
0.9419310525,
1.0742660836
] | [
10.340723,
2.462193,
7.37542,
7.431453,
7.390211
] | [
0.000003,
-0.000012,
-0.000002,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-1186401",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 141,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.966156,
-0.101397,
-0.698465,
-0.524338,
-0.641956
] | {
"partial_charges": [
2.468647,
0.159692,
-0.831905,
-0.861431,
-0.935003
],
"bond_order_sums": [
3.921873,
4.422593,
2.64734,
2.518776,
2.523774
],
"spin_moments": [
0.000004,
-0.000014,
-0.000001,
-0.000002,
-0.000003
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:11.131117+00:00",
"license": null
} | 3 | [
"Cr",
"O"
] | 2 | {
"Cr": 1,
"O": 2
} | {
"Cr": 1,
"O": 2
} | CrO2 | AB2 | Cr-O | 38.46657 | 3.625923 | 12.82219 | {
"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": [
[
2.9961936034,
0,
0
],
[
0.1175270824,
3.0759623749,
0
],
[
-0.1808846581,
-0.6133720556,
4.1738090107
... | -32.329639 | [
[
-1.05550383,
0.36983378,
0.36019437
],
[
0.80452361,
0.6081099,
-0.07115774
],
[
0.25098022,
-0.97794368,
-0.28903663
]
] | [
8.89762202,
-2.49618148,
7.12994007,
70.76417356,
29.7609686,
-11.93164415
] | matpes-20240214_1009555_36 | 0 | r2SCAN | null | -4.767305 | [
1.1749916358,
1.0109991659,
1.0501938324
] | [
10.094135,
6.945308,
6.960558
] | [
2.044268,
-0.011666,
-0.032602
] | {
"original_mp_id": "mp-1009555",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 32,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.14843,
-0.56799,
-0.580441
] | {
"partial_charges": [
1.744109,
-0.86334,
-0.88077
],
"bond_order_sums": [
3.120712,
1.937012,
2.001337
],
"spin_moments": [
2.072516,
-0.025572,
-0.046945
],
"dipoles": [
[
0.005814,
-0.0076,
-0.005307
],
[
0.028667,
-0.039536... |
{
"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 14:57:10.735620+00:00",
"license": null
} | 20 | [
"H",
"I",
"N",
"O"
] | 4 | {
"H": 8,
"I": 2,
"N": 2,
"O": 8
} | {
"H": 4,
"I": 1,
"N": 1,
"O": 4
} | H4INO4 | ABC4D4 | H-I-N-O | 1,210.952254 | 0.573027 | 60.547613 | {
"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": [
[
6.3257615737,
0,
0
],
[
-2.2158126653,
45.4932399506,
0
],
[
-2.972610191,
-3.6172949728,
4.2079186346
... | -147.757751 | [
[
0.66737151,
0.79263997,
-0.77104182
],
[
-1.24263852,
-0.83338505,
0.10537958
],
[
0.05718929,
-0.95995687,
-0.44223065
],
[
1.02939597,
-0.29564121,
-1.0772368
],
[
0.2461521,
0.25545008,
0.20165532
],
[
-0.15692015,
0.328357... | [
-4.22005944,
-5.69880735,
-5.66273615,
3.65421363,
1.60740613,
1.4141567
] | matpes-20240214_24087_3 | 2.2444 | r2SCAN | null | -2.876752 | [
1.2915759144,
1.4999286612,
1.0584685895,
1.5190453948,
0.4080569418,
0.6539889364,
2.6798291372,
1.6563592319,
2.9287365725,
3.4819426988,
2.8036287029,
0.6719806928,
1.4167028945,
0.9156236223,
2.4800707617,
1.8796068993,
2.1194390898,
1.3692192098,
2.1077594107,
0.5150173545... | [
0.502022,
0.402214,
0.49593,
0.520119,
0.493485,
0.473617,
0.448283,
0.544723,
3.999517,
4.035018,
6.250578,
6.231654,
6.933202,
6.888399,
7.006727,
6.979625,
6.914909,
6.969622,
6.949239,
6.961118
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-24087",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 541,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.287034,
0.296921,
0.316352,
0.304886,
0.303535,
0.302732,
0.295239,
0.283021,
1.205297,
1.195958,
-0.760366,
-0.73631,
-0.399609,
-0.396368,
-0.431562,
-0.405891,
-0.410507,
-0.410537,
-0.42548,
-0.414345
] | {
"partial_charges": [
0.33059,
0.383687,
0.364989,
0.360087,
0.348112,
0.350066,
0.382251,
0.314097,
1.741391,
1.753662,
-0.749793,
-0.728574,
-0.573437,
-0.543354,
-0.651844,
-0.63097,
-0.588282,
-0.636171,
-0.607752,
-0.618755
],
"... |
{
"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 14:57:28.862977+00:00",
"license": null
} | 24 | [
"Co",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 7,
"Mn": 4,
"Co": 1,
"O": 12
} | {
"Li": 7,
"Mn": 4,
"Co": 1,
"O": 12
} | Li7Mn4CoO12 | AB4C7D12 | Co-Li-Mn-O | 215.262095 | 4.005629 | 8.969254 | {
"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": [
[
5.817191,
0,
0
],
[
2.891236,
5.168837,
0
],
[
2.883675,
0.406295,
7.159149
]
],
"pbc": [... | -211.820558 | [
[
-0.01048768,
0.05546144,
0.06700799
],
[
0.01972375,
0.0489055,
0.01567884
],
[
-0.02135357,
-0.08021224,
-0.08616792
],
[
-0.02476657,
-0.01301289,
0.03668003
],
[
0.03631532,
-0.01700956,
-0.01052735
],
[
-0.01503127,
-0.025... | [
-102.21743448,
-86.38952235,
-99.06333587,
14.02817515,
1.95057402,
4.29426269
] | mp-1175219 | 0.4824 | r2SCAN | -2.152423 | -4.716042 | [
0.0876129755,
0.055014546,
0.1196448446,
0.0461317992,
0.0414602544,
0.0302406697,
0.0283010373,
0.1080839669,
0.0662448834,
0.2186993298,
0.2614709862,
0.0661821631,
0.4585731902,
0.5913982115,
0.5753500686,
0.458965042,
0.5593052691,
0.4885162273,
0.5935248298,
0.4959750883,
... | [
2.089533,
2.088301,
2.087216,
2.099932,
2.094307,
2.099764,
2.103111,
11.282982,
11.101005,
11.282374,
11.10854,
7.614506,
7.241639,
7.226609,
7.270499,
7.23727,
7.263831,
7.227338,
7.266215,
7.250018,
7.260738,
7.247073,
7.233385,
7.223814
] | [
-0.001134,
-0.001083,
-0.002824,
0.00271,
0.002389,
0.002274,
0.002285,
3.715696,
2.920952,
3.708461,
2.915771,
0.053043,
0.038205,
0.044476,
0.040009,
0.099365,
0.104153,
0.020205,
0.034953,
0.020197,
0.044414,
0.038031,
0.091148,
0.106302
] | {
"original_mp_id": "mp-1175219",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.446811,
0.446548,
0.438783,
0.472546,
0.471558,
0.46887,
0.477345,
0.802018,
0.918735,
0.791212,
0.916595,
0.782253,
-0.581502,
-0.628497,
-0.658605,
-0.600595,
-0.599079,
-0.642515,
-0.650197,
-0.667185,
-0.581558,
-0.624154,
-0.607666,
-0.591722
] | {
"partial_charges": [
0.877048,
0.880533,
0.882754,
0.86196,
0.875778,
0.862908,
0.853773,
1.291457,
1.576983,
1.292089,
1.553869,
1.263015,
-1.040522,
-1.067838,
-1.111286,
-1.092466,
-1.082685,
-1.134639,
-1.109061,
-1.132839,
-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 14:56:47.818216+00:00",
"license": null
} | 3 | [
"Ca",
"Hg",
"Sn"
] | 3 | {
"Ca": 1,
"Sn": 1,
"Hg": 1
} | {
"Ca": 1,
"Sn": 1,
"Hg": 1
} | CaSnHg | ABC | Ca-Hg-Sn | 86.632915 | 6.888389 | 28.877638 | {
"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": [
[
5.7836463701,
0,
0
],
[
0.06730136,
3.7427158259,
0
],
[
-2.1492350233,
2.1686271378,
4.0021590276
... | -82.028162 | [
[
-0.11700878,
0.11653367,
-0.12635075
],
[
0.09399504,
0.01682167,
0.30247554
],
[
0.02301374,
-0.13335534,
-0.17612479
]
] | [
8.50933862,
-0.67426597,
-5.04398438,
-1.26291456,
-0.89614829,
-0.52819913
] | matpes-20240214_1227033_48 | 0 | r2SCAN | null | -2.263057 | [
0.2079318707,
0.3171899879,
0.2221108295
] | [
8.64716,
14.634538,
12.718302
] | [
0.000013,
0.000037,
0.000016
] | {
"original_mp_id": "mp-1227033",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 569,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.150905,
-0.272268,
0.121363
] | {
"partial_charges": [
1.003469,
-0.604643,
-0.398827
],
"bond_order_sums": [
1.752449,
3.075978,
2.641639
],
"spin_moments": [
0.000022,
0.000028,
0.000015
],
"dipoles": [
[
0.004749,
0.013234,
0.002229
],
[
0.257008,
-0.024887... |
{
"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 14:56:42.775556+00:00",
"license": null
} | 2 | [
"S",
"Ti"
] | 2 | {
"Ti": 1,
"S": 1
} | {
"Ti": 1,
"S": 1
} | TiS | AB | S-Ti | 28.611534 | 4.639045 | 14.305767 | {
"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": [
[
3.3092837892,
0,
0
],
[
1.7306801691,
3.2498007745,
0
],
[
-1.7526773926,
-0.9557423217,
2.6604211898
... | -23.453638 | [
[
0.06213477,
0.0309015,
-0.44212408
],
[
-0.06213477,
-0.0309015,
0.44212408
]
] | [
158.69487087,
29.06255238,
155.34397589,
4.64763895,
24.67213318,
-3.07954567
] | matpes-20240214_1018028_15 | 0 | r2SCAN | null | -5.221284 | [
0.4475369644,
0.4475369644
] | [
8.548619,
7.451381
] | [
0.000074,
0.000006
] | {
"original_mp_id": "mp-1018028",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 37,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.743892,
-0.743892
] | {
"partial_charges": [
1.411996,
-1.411996
],
"bond_order_sums": [
2.933664,
3.880245
],
"spin_moments": [
0.000076,
0.000004
],
"dipoles": [
[
0.001168,
0.005966,
-0.009258
],
[
-0.009229,
-0.017829,
0.029731
]
],
"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 14:58:04.313973+00:00",
"license": null
} | 20 | [
"Dy",
"Te"
] | 2 | {
"Dy": 8,
"Te": 12
} | {
"Dy": 2,
"Te": 3
} | Dy2Te3 | A2B3 | Dy-Te | 703.135217 | 6.686222 | 35.156761 | {
"crystal_system": "Orthorhombic",
"symbol": "Fddd",
"number": 70,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.15887085,
4.36831426,
0
],
[
-6.15887085,
4.36831426,
0
],
[
0,
-4.36831426,
13.06754135
]
... | -640.895884 | [
[
0,
0,
0.01162319
],
[
0,
0,
-0.01162319
],
[
0,
0,
-0.01162319
],
[
0,
0,
0.01162319
],
[
0,
0,
-0.04101928
],
[
0,
0,
0.04101928
],
[
0,
0,
0.04101928
],
[
0,
0,
-0.04101928
],
[
0,... | [
2.48899096,
1.86059224,
4.62689802,
0,
0,
0
] | mp-1188427 | 0 | r2SCAN | -1.70512 | -4.079667 | [
0.01162319,
0.01162319,
0.01162319,
0.01162319,
0.04101928,
0.04101928,
0.04101928,
0.04101928,
0.00213827,
0.00213827,
0.00213827,
0.00213827,
0.0139338668,
0.0139338668,
0.0139338668,
0.0139338668,
0.0139338668,
0.0139338668,
0.0139338668,
0.0139338668
] | [
18.309658,
18.309651,
18.309664,
18.309639,
18.297072,
18.297014,
18.297031,
18.297041,
7.12778,
7.127325,
7.127263,
7.127762,
7.133919,
7.13365,
7.131604,
7.1325,
7.133545,
7.133793,
7.132473,
7.131614
] | [
-4.877969,
-4.877968,
-4.877968,
-4.877969,
4.876454,
4.876453,
4.876453,
4.876453,
-0.01233,
-0.012327,
-0.012327,
-0.01233,
0.006914,
0.006909,
0.006917,
0.006931,
0.006912,
0.006915,
0.006933,
0.006919
] | {
"original_mp_id": "mp-1188427",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.553631,
0.553623,
0.553586,
0.553593,
0.574935,
0.574945,
0.574942,
0.574932,
-0.374753,
-0.374733,
-0.374725,
-0.374745,
-0.376818,
-0.376827,
-0.376988,
-0.376992,
-0.376761,
-0.376752,
-0.377049,
-0.377044
] | {
"partial_charges": [
1.405789,
1.405775,
1.405705,
1.405719,
1.473032,
1.473033,
1.473034,
1.473033,
-0.966725,
-0.9667,
-0.966664,
-0.966689,
-0.956266,
-0.956264,
-0.955823,
-0.95584,
-0.956201,
-0.956202,
-0.955882,
-0.955864
],
... |
{
"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 14:56:15.828369+00:00",
"license": null
} | 4 | [
"B",
"C",
"N"
] | 3 | {
"B": 2,
"C": 1,
"N": 1
} | {
"B": 2,
"C": 1,
"N": 1
} | B2CN | ABC2 | B-C-N | 28.46702 | 2.778903 | 7.116755 | {
"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": [
[
8.3765941008,
0,
0
],
[
2.6497721038,
1.3468669142,
0
],
[
2.628831781,
-1.0463575255,
2.5231893776
... | -26.500808 | [
[
-0.61696318,
3.75571831,
-1.30620058
],
[
1.01325445,
-2.4954888,
1.81727408
],
[
-5.6433872,
3.20882858,
0.31138052
],
[
5.24709593,
-4.46905809,
-0.82245402
]
] | [
28.99702148,
603.12961224,
226.5612152,
-96.21791551,
-67.217016,
-528.14255767
] | matpes-20240214_1008527_69 | 0 | r2SCAN | null | -4.339534 | [
4.0239562056,
3.2490974152,
6.4993351793,
6.9412481965
] | null | null | {
"original_mp_id": "mp-1008527",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 509,
"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 14:56:59.942138+00:00",
"license": null
} | 5 | [
"B",
"O",
"Pa"
] | 3 | {
"Pa": 1,
"B": 1,
"O": 3
} | {
"Pa": 1,
"B": 1,
"O": 3
} | PaBO3 | ABC3 | B-O-Pa | 73.383571 | 6.558676 | 14.676714 | {
"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": [
[
4.2336957727,
0,
0
],
[
0.5597940003,
4.7700687082,
0
],
[
0.3820485976,
-0.7677536351,
3.6337459271
... | -115.260287 | [
[
-0.3343421,
-0.27690045,
-0.01340969
],
[
0.99518312,
0.38694219,
-1.5919965
],
[
-0.12294482,
0.3131378,
1.98780669
],
[
0.16153326,
-1.56204262,
-0.3239053
],
[
-0.69942946,
1.13886308,
-0.05849519
]
] | [
-26.77746092,
-28.2552598,
73.10482031,
8.77454706,
5.16921605,
57.97736016
] | matpes-20240214_973877_12 | 0 | r2SCAN | null | -6.86352 | [
0.4343251303,
1.9169158972,
2.0160719599,
1.6034290705,
1.3377714198
] | [
10.672432,
0.709123,
7.548425,
7.54702,
7.523
] | [
1.714426,
0.05279,
0.072603,
0.078064,
0.063491
] | {
"original_mp_id": "mp-973877",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 69,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.566161,
-0.045287,
-0.515615,
-0.518211,
-0.487047
] | {
"partial_charges": [
1.996072,
0.95677,
-0.963081,
-1.012814,
-0.976947
],
"bond_order_sums": [
3.403508,
3.338838,
2.503341,
2.487429,
2.345113
],
"spin_moments": [
1.927431,
0.039096,
0.00309,
0.011811,
-0.000054
],
"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 14:56:38.731788+00:00",
"license": null
} | 7 | [
"Br",
"Mg",
"O"
] | 3 | {
"Mg": 1,
"Br": 2,
"O": 4
} | {
"Mg": 1,
"Br": 2,
"O": 4
} | Mg(BrO2)2 | AB2C4 | Br-Mg-O | 195.342892 | 2.109098 | 27.906127 | {
"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": [
[
3.1114381669,
0,
0
],
[
-0.6286626438,
21.7957448193,
0
],
[
-0.197051586,
-7.7117983281,
2.8804790684
... | -57.233678 | [
[
0.35445695,
-0.75888117,
-0.33733284
],
[
-0.04779869,
1.51221736,
-0.70821992
],
[
0.0140275,
-1.40161183,
-0.54509193
],
[
-0.5414168,
0.20658523,
2.77366195
],
[
0.6590499,
0.58247575,
-2.68405009
],
[
-0.45877302,
1.399774... | [
25.1328616,
-21.31877339,
-29.21586157,
-15.75371539,
3.74534869,
-5.40510112
] | matpes-20240214_1222540_33 | 0 | r2SCAN | null | -2.572002 | [
0.9029583626,
1.6705273161,
1.5039407252,
2.833550815,
2.8244910436,
1.7194914744,
1.6585383628
] | [
6.235055,
6.447107,
6.692504,
6.275214,
6.283038,
7.075115,
6.991968
] | [
-0.003371,
-0.069269,
0.08521,
0.696276,
0.687073,
0.014077,
-0.033378
] | {
"original_mp_id": "mp-1222540",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 901,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.826404,
0.249874,
0.167486,
-0.125057,
-0.124208,
-0.541472,
-0.453028
] | {
"partial_charges": [
1.435662,
0.272121,
0.171464,
-0.215759,
-0.217686,
-0.805927,
-0.639874
],
"bond_order_sums": [
1.29801,
2.177157,
1.69373,
1.6787,
1.684191,
1.917682,
2.109266
],
"spin_moments": [
-0.002601,
-0.078189,
0.106614,
... |
{
"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 14:56:47.522913+00:00",
"license": null
} | 4 | [
"As",
"B",
"Te"
] | 3 | {
"B": 1,
"Te": 2,
"As": 1
} | {
"B": 1,
"Te": 2,
"As": 1
} | BTe2As | ABC2 | As-B-Te | 162.2129 | 3.490055 | 40.553225 | {
"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": [
[
4.1512690132,
0,
0
],
[
-1.0755965239,
26.9335602961,
0
],
[
-0.0138600632,
-11.0971477883,
1.450810687... | -69.454673 | [
[
1.65542032,
-0.20922334,
0.51484567
],
[
0.07974403,
0.19450916,
0.20377888
],
[
-0.55624222,
0.66114672,
0.31109216
],
[
-1.17892212,
-0.64643254,
-1.02971671
]
] | [
23.78068397,
5.71976323,
6.16849508,
6.18971996,
2.54369174,
-20.14483063
] | matpes-20240214_631524_16 | 0 | r2SCAN | null | -2.536925 | [
1.7462121594,
0.2927776555,
0.9183129775,
1.6935314868
] | [
3.11052,
5.984311,
5.909442,
4.995726
] | [
0.000014,
-0.000036,
0.000079,
-0.000021
] | {
"original_mp_id": "mp-631524",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 213,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.35597,
0.118901,
0.176709,
0.060361
] | {
"partial_charges": [
-0.104868,
0.004642,
0.055978,
0.044248
],
"bond_order_sums": [
3.621438,
2.35501,
2.685056,
3.314134
],
"spin_moments": [
0.000011,
-0.000039,
0.000082,
-0.000018
],
"dipoles": [
[
0.003533,
-0.010831,
-0.027326
... |
{
"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 14:56:43.320946+00:00",
"license": null
} | 3 | [
"Li",
"Na",
"Te"
] | 3 | {
"Na": 1,
"Li": 1,
"Te": 1
} | {
"Na": 1,
"Li": 1,
"Te": 1
} | NaLiTe | ABC | Li-Na-Te | 94.798696 | 2.759384 | 31.599565 | {
"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": [
[
4.7354965039,
0,
0
],
[
0.9409209924,
4.1420217037,
0
],
[
0.1584246773,
2.0761444306,
4.8330854525
... | -33.911295 | [
[
0.02325413,
-0.04985305,
-0.74685844
],
[
0.13056651,
-0.09694243,
0.38071398
],
[
-0.15382064,
0.14679548,
0.36614446
]
] | [
-18.7434082,
9.14422479,
22.56885402,
-19.87557482,
-11.40498695,
18.98757906
] | matpes-20240214_962066_7 | 1.1923 | r2SCAN | null | -2.502165 | [
0.7488815731,
0.413991042,
0.4234046148
] | [
6.183878,
2.112523,
7.703598
] | [
0,
0,
0
] | {
"original_mp_id": "mp-962066",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 32,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.393822,
0.175833,
-0.569655
] | {
"partial_charges": [
0.810413,
0.772052,
-1.582465
],
"bond_order_sums": [
0.669317,
0.509298,
1.742824
],
"spin_moments": [
0,
0,
0
],
"dipoles": [
[
-0.027435,
0.009309,
-0.015023
],
[
0.008758,
-0.006164,
0.011333
... |
{
"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 14:56:12.123055+00:00",
"license": null
} | 3 | [
"Ag",
"N",
"Zn"
] | 3 | {
"Zn": 1,
"Ag": 1,
"N": 1
} | {
"Zn": 1,
"Ag": 1,
"N": 1
} | ZnAgN | ABC | Ag-N-Zn | 41.771139 | 7.445146 | 13.923713 | {
"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": [
[
3.1221855225,
0,
0
],
[
-0.2900023646,
3.0477830126,
0
],
[
-0.9222872256,
0.1265930279,
4.3896871423
... | -38.008828 | [
[
0.14039236,
0.14427295,
-0.1003988
],
[
-0.01626119,
0.01370692,
-0.16682121
],
[
-0.12413117,
-0.15797987,
0.26722001
]
] | [
-94.0869849,
-51.00861403,
-42.16394166,
1.74155665,
35.19575397,
-9.15992235
] | matpes-20240214_1245648_34 | 0 | r2SCAN | null | -2.553328 | [
0.2249547019,
0.1681714068,
0.3343242744
] | [
10.95182,
10.725534,
6.322646
] | [
-0.000001,
-0.000001,
0
] | {
"original_mp_id": "mp-1245648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.44494,
0.293733,
-0.738674
] | {
"partial_charges": [
0.713034,
0.223194,
-0.936227
],
"bond_order_sums": [
2.624934,
2.644788,
2.885574
],
"spin_moments": [
-0.000001,
-0.000001,
0
],
"dipoles": [
[
0.008203,
-0.002306,
-0.018657
],
[
-0.002824,
0.003491,
... |
{
"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 14:56:24.481556+00:00",
"license": null
} | 3 | [
"Bi",
"Rh",
"Zr"
] | 3 | {
"Zr": 1,
"Bi": 1,
"Rh": 1
} | {
"Zr": 1,
"Bi": 1,
"Rh": 1
} | ZrBiRh | ABC | Bi-Rh-Zr | 79.610819 | 8.40815 | 26.53694 | {
"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": [
[
3.3852471493,
0,
0
],
[
-1.178310073,
7.8101191231,
0
],
[
0.6995878484,
4.5484361279,
3.0110922061
... | -104.383233 | [
[
-0.5424127,
1.96614212,
0.70874789
],
[
0.27574961,
-1.46956472,
-0.52959228
],
[
0.26666309,
-0.49657741,
-0.17915561
]
] | [
-51.57877412,
-42.04681195,
-50.45791742,
-47.73803004,
-7.20312498,
10.0115258
] | matpes-20240214_961724_1 | 0 | r2SCAN | null | -4.398977 | [
2.159224385,
1.5862302155,
0.5914347473
] | [
10.762068,
5.591054,
15.646878
] | [
-0.000191,
0.000017,
0.000021
] | {
"original_mp_id": "mp-961724",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 145,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.398444,
-0.285667,
-0.112777
] | {
"partial_charges": [
0.706172,
-0.245814,
-0.460357
],
"bond_order_sums": [
3.836537,
3.960394,
3.461409
],
"spin_moments": [
-0.000203,
0.000025,
0.000025
],
"dipoles": [
[
-0.045838,
-0.074665,
0.048289
],
[
0.008127,
-0.225... |
{
"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 14:56:53.661434+00:00",
"license": null
} | 3 | [
"As",
"Mn",
"Ta"
] | 3 | {
"Ta": 1,
"Mn": 1,
"As": 1
} | {
"Ta": 1,
"Mn": 1,
"As": 1
} | TaMnAs | ABC | As-Mn-Ta | 52.021165 | 9.921117 | 17.340388 | {
"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": [
[
3.3019961916,
0,
0
],
[
-0.3627772662,
5.3786574318,
0
],
[
-0.1766164585,
0.3518319787,
2.9290691141
... | -75.849234 | [
[
-0.43663682,
0.09835627,
-0.05824469
],
[
-0.18943118,
-1.79262507,
0.36832005
],
[
0.626068,
1.6942688,
-0.31007537
]
] | [
-40.73213158,
179.74495055,
16.7810567,
-163.1013034,
-92.99881724,
169.62059483
] | matpes-20240214_961654_33 | 0 | r2SCAN | null | -3.979368 | [
0.4513514289,
1.8398501224,
1.8326632649
] | [
10.53826,
12.724477,
5.737263
] | [
-0.529676,
2.239682,
-0.132934
] | {
"original_mp_id": "mp-961654",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 369,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.275545,
0.115794,
-0.391339
] | {
"partial_charges": [
0.111893,
0.01414,
-0.126033
],
"bond_order_sums": [
5.128207,
4.33504,
4.347108
],
"spin_moments": [
-0.532944,
2.202907,
-0.09289
],
"dipoles": [
[
0.015454,
0.187559,
-0.027322
],
[
-0.003546,
-0.163962... |
{
"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 14:56:35.742945+00:00",
"license": null
} | 3 | [
"Fe",
"Ga"
] | 2 | {
"Ga": 1,
"Fe": 2
} | {
"Ga": 1,
"Fe": 2
} | GaFe2 | AB2 | Fe-Ga | 38.262426 | 7.873086 | 12.754142 | {
"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": [
[
5.7493653293,
0,
0
],
[
-0.5209368622,
2.5745236123,
0
],
[
0.8435878236,
-0.135246046,
2.5849712537
... | -40.090778 | [
[
-0.4506988,
-0.04485161,
0.54432056
],
[
0.46235936,
0.5351667,
-0.00618641
],
[
-0.01166056,
-0.49031509,
-0.53813415
]
] | [
52.07724836,
-11.32219583,
0.59427506,
13.62595907,
-76.40349073,
-16.53107838
] | matpes-20240214_1224880_57 | 0 | r2SCAN | null | -3.990998 | [
0.7081143603,
0.707260805,
0.7281024787
] | [
13.141,
13.916755,
13.942245
] | [
-0.170616,
2.762197,
2.663203
] | {
"original_mp_id": "mp-1224880",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 68,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.295979,
0.138838,
0.157141
] | {
"partial_charges": [
0.056426,
-0.019146,
-0.03728
],
"bond_order_sums": [
3.686386,
3.697422,
3.832038
],
"spin_moments": [
-0.087865,
2.720844,
2.621806
],
"dipoles": [
[
-0.00274,
-0.004787,
0.019181
],
[
0.058112,
0.015849... |
{
"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 14:57:49.509971+00:00",
"license": null
} | 36 | [
"Ca",
"N",
"S"
] | 3 | {
"Ca": 16,
"S": 4,
"N": 16
} | {
"Ca": 4,
"S": 1,
"N": 4
} | Ca4SN4 | AB4C4 | Ca-N-S | 602.786201 | 2.737184 | 16.744061 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.7047735911,
0,
0
],
[
2.5142649447,
3.2114670249,
0
],
[
3.4007645545,
-0.4027048348,
14.7738234567
... | -305.023804 | [
[
-0.22131217,
0.33002719,
0.15319059
],
[
0.74978319,
-0.93306781,
-0.75541359
],
[
0.32522466,
-0.48227105,
0.059483
],
[
-0.73275689,
-0.65711182,
-0.43794097
],
[
-0.22510959,
0.40271794,
0.8842198
],
[
0.11862398,
-0.315227... | [
16.07270275,
18.29380222,
-1.52842296,
45.08133497,
-3.2334448,
-37.6998513
] | matpes-20240214_1246875_4 | 0 | r2SCAN | null | -3.730218 | [
0.42586897,
1.4154292854,
0.5847176006,
1.0772747547,
0.9973468411,
0.6324820777,
1.6568329532,
0.9810932415,
0.5908580117,
0.6865973058,
1.5225195735,
1.3109465675,
0.3747697015,
1.9260764267,
0.5250773764,
0.6363968564,
0.4843013856,
3.2412206832,
3.4748974024,
3.296320944,
... | [
8.467425,
8.615221,
8.517938,
8.607505,
8.549165,
8.566675,
8.575839,
8.559306,
8.608171,
8.590319,
8.57056,
8.587429,
8.622349,
8.593447,
8.622404,
8.56983,
5.092989,
4.811974,
5.042494,
5.176732,
6.887594,
6.750506,
6.882273,
6.745221,
6.668965,
6.891308,
6.7264... | [
0.007961,
0.008762,
0.004384,
0.009302,
0.002375,
0.01279,
-0.010366,
0.003339,
0.023621,
0.043579,
0.016373,
0.032169,
0.03026,
0.022014,
0.013849,
0.009123,
0.168376,
0.111359,
0.083741,
0.24416,
0.053546,
-0.309807,
0.004206,
-0.332998,
0.558524,
-0.117536,
0.3... | {
"original_mp_id": "mp-1246875",
"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"
} | [
0.776435,
0.735583,
0.686095,
0.753756,
0.76339,
0.834309,
0.838636,
0.805389,
0.853139,
0.755067,
0.973317,
0.77203,
0.79835,
0.746677,
0.835356,
0.852201,
0.122984,
0.213357,
0.15893,
0.113974,
-1.022152,
-0.954604,
-1.060841,
-0.865447,
-0.883937,
-1.052787,
-1... | {
"partial_charges": [
1.346151,
1.179918,
1.225421,
1.208646,
1.302697,
1.280172,
1.300628,
1.256339,
1.131039,
1.163454,
1.215698,
1.174736,
1.232508,
1.172789,
1.239788,
1.265022,
0.114131,
0.147454,
0.052098,
0.019603,
-1.674173,
... |
{
"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 14:56:07.864764+00:00",
"license": null
} | 2 | [
"Br",
"U"
] | 2 | {
"U": 1,
"Br": 1
} | {
"U": 1,
"Br": 1
} | UBr | AB | Br-U | 48.220781 | 10.948392 | 24.11039 | {
"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": [
[
3.6392976564,
0,
0
],
[
0.775075365,
3.5347480191,
0
],
[
0.0084721104,
-0.5208660057,
3.7485059156
... | -93.663232 | [
[
0.57688523,
-0.48255644,
-0.5937662
],
[
-0.57688523,
0.48255644,
0.5937662
]
] | [
63.30956019,
40.39639277,
99.32584993,
53.95226323,
-75.50963197,
-40.53737142
] | matpes-20240214_1187794_30 | 0 | r2SCAN | null | -3.682863 | [
0.9582356634,
0.9582356634
] | [
13.084118,
7.915882
] | [
3.446359,
0.233657
] | {
"original_mp_id": "mp-1187794",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 585,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.262816,
-0.262816
] | {
"partial_charges": [
0.59776,
-0.59776
],
"bond_order_sums": [
3.869245,
3.226758
],
"spin_moments": [
3.60371,
0.076307
],
"dipoles": [
[
0.014473,
-0.008915,
-0.025202
],
[
-0.001381,
0.022271,
0.018518
]
],
"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 14:57:11.982747+00:00",
"license": null
} | 21 | [
"O",
"Pb",
"Rh",
"Sb"
] | 4 | {
"Sb": 3,
"Rh": 1,
"Pb": 4,
"O": 13
} | {
"Sb": 3,
"Rh": 1,
"Pb": 4,
"O": 13
} | Sb3RhPb4O13 | AB3C4D13 | O-Pb-Rh-Sb | 306.231634 | 8.160732 | 14.582459 | {
"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": [
[
7.6886351592,
0,
0
],
[
3.7365791624,
6.5575107962,
0
],
[
3.957118254,
2.5964828528,
6.073818133
... | -432.81557 | [
[
0.10616826,
-2.35326634,
0.53566122
],
[
-0.11162163,
0.75296555,
-0.71750602
],
[
-0.32754458,
0.12429365,
0.42201731
],
[
-0.55218349,
-1.14423631,
-0.23878203
],
[
-1.42351277,
-0.64156441,
-1.07557413
],
[
1.14845702,
-0.4... | [
-53.89888749,
-21.44625792,
-14.07467461,
-47.73286116,
-15.10407546,
11.97962274
] | matpes-20240214_1219543_0 | 0.7913 | r2SCAN | null | -4.278801 | [
2.4157953367,
1.0460551594,
0.5484824275,
1.2927490853,
1.8960098121,
1.9531930285,
1.3783993623,
1.3050710902,
0.9907095123,
0.9990376661,
1.2276046756,
0.7661547847,
1.1580220892,
1.3626208396,
1.7815911509,
0.4973764149,
0.5365504643,
0.4710405107,
0.4959820515,
0.9508375603... | [
2.166351,
2.227629,
2.193089,
13.603911,
12.59667,
12.597261,
12.640147,
12.616315,
7.131272,
7.200028,
7.107552,
7.235963,
7.218535,
7.141288,
7.151005,
7.203174,
7.155611,
7.246715,
7.233273,
7.127939,
7.206271
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.000001,
0,
0,
0
] | {
"original_mp_id": "mp-1219543",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.943945,
0.940156,
0.946725,
0.764563,
0.589769,
0.571795,
0.564406,
0.60173,
-0.463318,
-0.423934,
-0.459224,
-0.435446,
-0.433704,
-0.466141,
-0.479849,
-0.430768,
-0.472107,
-0.457183,
-0.443208,
-0.493123,
-0.465086
] | {
"partial_charges": [
2.075999,
2.010792,
2.043149,
1.275674,
1.115003,
1.088225,
1.005342,
1.089834,
-0.913589,
-0.873142,
-0.894957,
-0.911402,
-0.919514,
-0.886607,
-0.900115,
-0.887039,
-0.920686,
-0.953374,
-0.923703,
-0.925979,
... |
{
"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 14:57:17.881013+00:00",
"license": null
} | 4 | [
"Mn",
"Nb",
"Tc"
] | 3 | {
"Mn": 1,
"Nb": 2,
"Tc": 1
} | {
"Mn": 1,
"Nb": 2,
"Tc": 1
} | MnNb2Tc | ABC2 | Mn-Nb-Tc | 834.387274 | 0.674158 | 208.596818 | {
"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": [
[
-4.324778,
5.733896,
8.411899
],
[
4.324778,
-5.733896,
8.411899
],
[
4.324778,
5.733896,
-8.411899
... | -73.812199 | [
[
0,
0,
0
],
[
1.16857384,
0,
0
],
[
-1.16857384,
0,
0
],
[
0,
0,
0
]
] | [
38.55923909,
-0.03228266,
-0.02195748,
0,
0,
0
] | mp-1097543 | 0 | r2SCAN | 4.075401 | -1.785369 | [
0,
1.16857384,
1.16857384,
0
] | [
13.120599,
10.740182,
10.740189,
13.399031
] | [
2.894033,
-2.76875,
-2.768752,
2.143158
] | {
"original_mp_id": "mp-1097543",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.157498,
0.145131,
0.145131,
-0.132765
] | {
"partial_charges": [
-0.215253,
0.272337,
0.272337,
-0.329421
],
"bond_order_sums": [
3.827285,
4.004728,
4.004728,
4.163164
],
"spin_moments": [
2.767276,
-2.799299,
-2.799299,
2.331213
],
"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 14:56:25.606333+00:00",
"license": null
} | 5 | [
"N",
"Se",
"U"
] | 3 | {
"U": 2,
"Se": 1,
"N": 2
} | {
"U": 2,
"Se": 1,
"N": 2
} | U2SeN2 | AB2C2 | N-Se-U | 89.609812 | 10.804019 | 17.921962 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.843978,
0,
0
],
[
-1.921989,
3.328982,
0
],
[
0,
0,
7.002663
]
],
"pbc": [
true,
... | -201.762824 | [
[
0,
0,
0.00714636
],
[
0,
0,
-0.00714636
],
[
0,
0,
0
],
[
0,
0,
-0.00098268
],
[
0,
0,
0.00098268
]
] | [
1.55590904,
1.55590848,
1.46067623,
0,
0,
0
] | matpes-20240214_3048_0 | 0 | r2SCAN | null | -6.482523 | [
0.00714636,
0.00714636,
0,
0.00098268,
0.00098268
] | [
11.845254,
11.845837,
7.146946,
6.581203,
6.580761
] | [
2.027673,
2.027737,
0.044095,
-0.049724,
-0.04978
] | {
"original_mp_id": "mp-3048",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.516279,
1.516247,
-0.409913,
-1.311307,
-1.311305
] | {
"partial_charges": [
2.217597,
2.217714,
-1.25185,
-1.59155,
-1.591911
],
"bond_order_sums": [
4.032463,
4.032534,
2.774764,
3.353322,
3.353981
],
"spin_moments": [
2.110103,
2.110097,
-0.035633,
-0.09229,
-0.092277
],
"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 14:57:44.382499+00:00",
"license": null
} | 15 | [
"Nb",
"S",
"Zn"
] | 3 | {
"Nb": 6,
"Zn": 1,
"S": 8
} | {
"Nb": 6,
"Zn": 1,
"S": 8
} | Nb6ZnS8 | AB6C8 | Nb-S-Zn | 274.958007 | 5.310715 | 18.330534 | {
"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": [
[
4.839638,
-8.382498,
0
],
[
4.839638,
8.382498,
0
],
[
0,
0,
3.388832
]
],
"pbc": [
... | -237.898029 | [
[
-0.31757947,
0.13910986,
0.00359018
],
[
0.27746864,
0.20161711,
0.00361014
],
[
0.03677485,
-0.34375973,
0.00360626
],
[
0.31757947,
-0.13910986,
-0.00359018
],
[
-0.27746864,
-0.20161711,
-0.00361014
],
[
-0.03677485,
0.3437... | [
-3.99430943,
-3.99857817,
0.70171982,
0.00031796,
0.00037438,
0.0126953
] | mp-1220442 | 0 | r2SCAN | -1.088205 | -5.560238 | [
0.3467292349,
0.3430034086,
0.3457399987,
0.3467292349,
0.3430034086,
0.3457399987,
0,
0.0052795385,
0.0052795385,
0.1027497421,
0.1050833752,
0.103045608,
0.1027497421,
0.1050833752,
0.103045608
] | [
9.625974,
9.622665,
9.626289,
9.627144,
9.625328,
9.623493,
11.684133,
7.241459,
7.241459,
7.015909,
7.013175,
7.011977,
7.018038,
7.010758,
7.012198
] | [
0.000096,
0.000104,
0.000097,
0.000096,
0.000104,
0.000097,
0.00009,
0.000021,
0.000021,
0.000015,
0.000016,
0.000017,
0.000015,
0.000016,
0.000017
] | {
"original_mp_id": "mp-1220442",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.658973,
0.659032,
0.658963,
0.658973,
0.659032,
0.658963,
0.202926,
-0.569596,
-0.569596,
-0.50294,
-0.502947,
-0.502948,
-0.50294,
-0.502947,
-0.502948
] | {
"partial_charges": [
0.828067,
0.828163,
0.828046,
0.828067,
0.828163,
0.828046,
0.343269,
-0.765607,
-0.765607,
-0.630112,
-0.6301,
-0.630092,
-0.630112,
-0.6301,
-0.630092
],
"bond_order_sums": [
4.256509,
4.256415,
4.256531,
4.256509... |
{
"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 14:57:14.605527+00:00",
"license": null
} | 6 | [
"Ce",
"O",
"U"
] | 3 | {
"Ce": 1,
"U": 1,
"O": 4
} | {
"Ce": 1,
"U": 1,
"O": 4
} | CeUO4 | ABC4 | Ce-O-U | 97.202109 | 7.553282 | 16.200351 | {
"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": [
[
3.8928242148,
0,
0
],
[
-1.5908321037,
4.3104192848,
0
],
[
0.5586261235,
-0.4778854007,
5.7928379179
... | -154.189856 | [
[
-1.58507294,
-0.06961624,
0.23161096
],
[
-0.48436156,
-0.40404828,
0.6887641
],
[
0.52648682,
-0.41609346,
-0.67053046
],
[
-0.08574627,
0.10814645,
-0.52606288
],
[
0.83634322,
0.21035362,
0.44912607
],
[
0.79235073,
0.57125... | [
-87.959621,
36.45557112,
109.99860614,
49.03826923,
-91.05130023,
52.84680622
] | matpes-20240214_1226476_7 | 0 | r2SCAN | null | -6.707331 | [
1.6034170645,
0.9339470643,
0.9486481101,
0.5438660048,
0.9723337153,
0.9919941429
] | [
9.852213,
11.343241,
7.206648,
7.196948,
7.213195,
7.187755
] | [
0.838133,
1.308961,
-0.035544,
-0.03672,
-0.036466,
-0.038364
] | {
"original_mp_id": "mp-1226476",
"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"
} | [
1.375901,
1.87046,
-0.842952,
-0.766293,
-0.843412,
-0.793705
] | {
"partial_charges": [
2.021335,
2.600997,
-1.127112,
-1.178335,
-1.165384,
-1.151502
],
"bond_order_sums": [
2.817363,
3.850256,
2.063313,
2.019141,
2.117329,
2.049148
],
"spin_moments": [
0.850128,
1.343682,
-0.046655,
-0.049296,
-0.048797,... |
{
"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 14:56:59.741280+00:00",
"license": null
} | 24 | [
"B",
"I"
] | 2 | {
"B": 20,
"I": 4
} | {
"B": 5,
"I": 1
} | B5I | AB5 | B-I | 377.563222 | 3.18347 | 15.731801 | {
"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": [
[
10.3287995843,
0,
0
],
[
3.0735462577,
3.2026506116,
0
],
[
2.4816752483,
-2.3088497726,
11.4138003305
... | -222.541546 | [
[
0.92194555,
0.84661151,
-0.14213307
],
[
0.50339779,
0.43302166,
-1.50087427
],
[
-0.1718942,
-1.2446274,
0.73734305
],
[
-2.66148114,
-1.38540126,
-0.06741081
],
[
0.95708048,
0.4623659,
-0.18640043
],
[
0.30886742,
0.1496161... | [
13.23104114,
19.55607833,
33.59264925,
46.73358978,
-17.32675141,
-54.26717543
] | matpes-20240214_1182499_2 | 0 | r2SCAN | null | -4.410818 | [
1.2597366612,
1.6412009832,
1.4568183669,
3.0012268703,
1.0791340931,
0.7682446582,
2.4671186203,
1.0851227922,
2.7227095258,
2.3192067184,
4.1690864816,
1.5615320495,
0.7350860467,
3.1901815142,
3.4891679491,
0.8256020345,
1.1713538071,
1.8853509709,
2.8341497764,
1.7739504433... | [
2.973607,
2.786061,
3.036541,
2.57971,
3.063321,
2.946916,
3.034164,
2.826655,
3.280716,
2.76704,
4.094923,
2.994911,
2.873599,
3.02649,
3.134838,
2.828625,
2.483074,
2.920617,
3.168628,
2.851303,
6.982907,
7.004514,
7.145805,
7.195034
] | [
0.000098,
-0.000063,
0.00244,
0.000188,
0.000275,
0.000276,
-0.000112,
0.000064,
0.001496,
-0.000586,
0.000504,
0.000287,
-0.000234,
0.000932,
0.000311,
0.008275,
0.000706,
0.003528,
0.000285,
0.000313,
-0.000108,
0.00008,
0.000641,
0.000644
] | {
"original_mp_id": "mp-1182499",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 130,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.101343,
-0.193302,
0.011721,
-0.032781,
-0.010581,
-0.008601,
-0.137512,
-0.049139,
-0.090264,
-0.007337,
-0.084104,
-0.050258,
-0.088457,
-0.087958,
-0.062414,
-0.004249,
-0.120524,
-0.009017,
-0.049124,
-0.04001,
0.377,
0.501921,
0.230451,
0.105883
] | {
"partial_charges": [
-0.043959,
0.042432,
0.077983,
-0.010549,
0.032003,
0.061147,
-0.077949,
-0.037591,
-0.166014,
0.00803,
-0.102141,
-0.124791,
-0.015891,
-0.098066,
-0.000591,
0.057542,
-0.053067,
0.050229,
-0.004182,
-0.021186,
... |
{
"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 14:56:23.991547+00:00",
"license": null
} | 4 | [
"Re",
"W"
] | 2 | {
"Re": 3,
"W": 1
} | {
"Re": 3,
"W": 1
} | Re3W | AB3 | Re-W | 70.434315 | 17.504046 | 17.608579 | {
"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": [
[
4.2912361558,
0,
0
],
[
-2.3066749713,
5.5664655154,
0
],
[
-0.0599153982,
0.940232897,
2.9486440908
... | -202.881776 | [
[
1.42197625,
1.07364152,
-0.75690755
],
[
-0.69083595,
-1.27199059,
1.5872891
],
[
0.39966327,
0.67567624,
-0.96876063
],
[
-1.13080357,
-0.47732717,
0.13837908
]
] | [
31.92654468,
-166.60517835,
-43.80944213,
-155.24882478,
-326.17139198,
269.92170622
] | matpes-20240214_974416_2 | 0 | r2SCAN | null | -6.107549 | [
1.9358800604,
2.1481855269,
1.2469026702,
1.2351950093
] | [
13.205055,
13.150538,
13.055227,
13.58918
] | [
0.00001,
-0.000001,
0.000016,
-0.000004
] | {
"original_mp_id": "mp-974416",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 13,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.097453,
-0.081326,
-0.040923,
0.219702
] | {
"partial_charges": [
-0.155307,
-0.154603,
-0.004548,
0.314459
],
"bond_order_sums": [
6.092527,
5.921099,
5.829746,
5.790317
],
"spin_moments": [
0.000011,
-0.000001,
0.000016,
-0.000004
],
"dipoles": [
[
0.025836,
0.009029,
-0.06609... |
{
"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 14:56:50.886645+00:00",
"license": null
} | 2 | [
"Al",
"Y"
] | 2 | {
"Y": 1,
"Al": 1
} | {
"Y": 1,
"Al": 1
} | YAl | AB | Al-Y | 47.338692 | 4.065079 | 23.669346 | {
"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": [
[
4.8300729476,
0,
0
],
[
1.5942506743,
2.5873119527,
0
],
[
0.1768236067,
0.548417285,
3.7880331301
... | -27.393479 | [
[
0.05110719,
-0.21900348,
0.39897246
],
[
-0.05110719,
0.21900348,
-0.39897246
]
] | [
56.69166716,
-3.72414103,
-18.37242432,
-44.07501251,
-35.18528051,
37.98010418
] | matpes-20240214_11229_8 | 0 | r2SCAN | null | -4.040076 | [
0.4579885293,
0.4579885293
] | [
9.81529,
4.18471
] | [
0.225496,
0.02491
] | {
"original_mp_id": "mp-11229",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.441981,
-0.441981
] | {
"partial_charges": [
0.601221,
-0.601221
],
"bond_order_sums": [
3.130828,
3.160137
],
"spin_moments": [
0.248956,
0.00145
],
"dipoles": [
[
0.000235,
-0.00007,
0.000387
],
[
-0.017887,
0.012604,
-0.030552
]
],
"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 14:56:53.318580+00:00",
"license": null
} | 20 | [
"F",
"H",
"Si"
] | 3 | {
"Si": 4,
"H": 12,
"F": 4
} | {
"Si": 1,
"H": 3,
"F": 1
} | SiH3F | ABC3 | F-H-Si | 380.982586 | 0.873592 | 19.049129 | {
"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": [
[
7.2464392986,
0,
0
],
[
-1.627502471,
4.4575870539,
0
],
[
-1.4876392148,
-1.6972317023,
11.7945298306
... | -103.507964 | [
[
-0.01477446,
3.02339323,
-0.15148959
],
[
0.1075755,
0.60717625,
0.3133971
],
[
0.95065339,
0.86459007,
-0.16049124
],
[
0.11526821,
-0.45468509,
-0.32761382
],
[
1.25847305,
-1.30340663,
0.08990214
],
[
-1.07604818,
0.2219073... | [
-28.89207639,
-18.55467536,
9.88045764,
4.16442714,
-5.01057524,
3.66475503
] | matpes-20240214_28289_4 | 5.9549 | r2SCAN | null | -3.231691 | [
3.0272221596,
0.6917031365,
1.294996253,
0.5721504228,
1.8140302245,
1.320175468,
0.4321131271,
0.4161357937,
0.6736329188,
0.0688189254,
0.162481313,
0.9551865446,
0.8411611193,
0.5933064853,
0.7176624938,
0.5082635292,
2.335901043,
1.9087175285,
0.4484469821,
2.0719327713
] | [
1.260829,
1.242807,
1.204559,
1.182382,
1.621152,
1.62341,
1.637796,
1.649698,
1.64285,
1.637014,
1.643932,
1.651053,
1.654676,
1.650562,
1.641287,
1.632027,
7.854894,
7.852167,
7.85937,
7.857533
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-28289",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 473,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.155816,
0.149297,
0.116342,
0.136242,
-0.020541,
0.008514,
0.012877,
0.02082,
0.034659,
0.025093,
0.024341,
0.017795,
0.008895,
0.004547,
0.011453,
0.032098,
-0.178906,
-0.187703,
-0.187088,
-0.18455
] | {
"partial_charges": [
0.865286,
0.859,
0.906772,
0.914342,
-0.222363,
-0.1876,
-0.191849,
-0.176592,
-0.150274,
-0.168722,
-0.176918,
-0.201053,
-0.214406,
-0.205836,
-0.177387,
-0.149894,
-0.332299,
-0.330868,
-0.338191,
-0.321149
],
... |
{
"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 14:56:24.270500+00:00",
"license": null
} | 4 | [
"Be",
"Fe",
"Ru"
] | 3 | {
"Be": 1,
"Fe": 1,
"Ru": 2
} | {
"Be": 1,
"Fe": 1,
"Ru": 2
} | BeFeRu2 | ABC2 | Be-Fe-Ru | 165.530434 | 2.678415 | 41.382609 | {
"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": [
[
7.8380337667,
0,
0
],
[
-2.9928657718,
6.5969467506,
0
],
[
-0.7302778851,
-1.6499450137,
3.2013101041
... | -58.969382 | [
[
-0.20129207,
0.09646008,
1.95128648
],
[
0.77052722,
0.12590278,
0.17031457
],
[
1.23751914,
-1.48872611,
-1.90578118
],
[
-1.80675428,
1.26636326,
-0.21581987
]
] | [
6.91517571,
-8.54523627,
-13.73127436,
42.25870462,
-1.48604486,
-15.39047053
] | matpes-20240214_1097372_16 | 0 | r2SCAN | null | -3.013175 | [
1.9640117035,
0.7991062254,
2.7165715449,
2.2168931302
] | [
2.669113,
13.755285,
14.482426,
15.093177
] | [
0.0398,
2.600235,
1.189337,
-1.310745
] | {
"original_mp_id": "mp-1097372",
"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"
} | [
0.076236,
0.008224,
-0.013005,
-0.071455
] | {
"partial_charges": [
0.161866,
0.111484,
-0.130273,
-0.143077
],
"bond_order_sums": [
2.693653,
3.847338,
3.698169,
4.054524
],
"spin_moments": [
0.051259,
2.47559,
1.353278,
-1.3615
],
"dipoles": [
[
0.093867,
0.045952,
0.08027
]... |
{
"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 14:56:41.075453+00:00",
"license": null
} | 8 | [
"Ru",
"Sc",
"Y"
] | 3 | {
"Y": 2,
"Sc": 2,
"Ru": 4
} | {
"Y": 1,
"Sc": 1,
"Ru": 2
} | YScRu2 | ABC2 | Ru-Sc-Y | 441.2992 | 2.528643 | 55.1624 | {
"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": [
[
9.558150399,
0,
0
],
[
-1.7299902917,
9.0201407572,
0
],
[
-2.7489440047,
2.6565008903,
5.1185383994
... | -152.596299 | [
[
0.29929255,
0.0721156,
-1.5213055
],
[
-0.04565188,
0.20047918,
0.76612439
],
[
0.3723849,
1.04097012,
-0.58097232
],
[
0.44540908,
-0.17015632,
1.42787643
],
[
-0.80215931,
-0.29867157,
0.88276567
],
[
-0.1813995,
-0.43294722... | [
-10.29359906,
1.27039795,
-12.59838964,
4.59989942,
1.35039506,
-10.74119305
] | matpes-20240214_1093754_6 | 0 | r2SCAN | null | -4.033676 | [
1.5521427494,
0.7932355115,
1.2489267957,
1.5053815201,
1.2296094882,
1.0763569996,
0.667392797,
0.6689625021
] | [
9.856129,
9.799979,
10.119924,
10.189163,
15.189225,
14.969641,
14.572295,
15.303644
] | [
-0.076352,
-0.061039,
-0.289469,
-0.587782,
-0.158816,
1.124799,
1.520424,
0.656491
] | {
"original_mp_id": "mp-1093754",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"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 14:57:17.347338+00:00",
"license": null
} | 4 | [
"Li",
"Ni",
"O"
] | 3 | {
"Li": 1,
"Ni": 1,
"O": 2
} | {
"Li": 1,
"Ni": 1,
"O": 2
} | LiNiO2 | ABC2 | Li-Ni-O | 37.665098 | 4.304349 | 9.416274 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.411238,
2.642346,
0
],
[
-1.411238,
2.642346,
0
],
[
0,
0.35132,
5.050323
]
],
"pbc": [... | -32.411227 | [
[
0,
-0.00671388,
-0.00153231
],
[
0,
0.02408217,
0.05160305
],
[
0,
-0.05560411,
0.25393621
],
[
0,
0.03823583,
-0.30400695
]
] | [
-76.77585845,
-58.06565965,
-65.60000496,
4.4665247,
0,
0
] | mp-25587 | 0.1395 | r2SCAN | -1.532766 | -4.463756 | [
0.0068865201,
0.0569458136,
0.2599527184,
0.3064020306
] | [
2.103727,
14.607982,
7.232315,
7.055976
] | [
0.002434,
0.877576,
0.053235,
0.066755
] | {
"original_mp_id": "mp-25587",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.47505,
0.772559,
-0.690086,
-0.557523
] | {
"partial_charges": [
0.856802,
1.249743,
-1.156067,
-0.950479
],
"bond_order_sums": [
0.485153,
2.733438,
2.004664,
1.98568
],
"spin_moments": [
0.002564,
0.900064,
0.044169,
0.053203
],
"dipoles": [
[
0,
-0.003535,
0.001079
],
... |
{
"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 14:56:12.791800+00:00",
"license": null
} | 4 | [
"Ag",
"Au",
"Mg"
] | 3 | {
"Mg": 1,
"Ag": 1,
"Au": 2
} | {
"Mg": 1,
"Ag": 1,
"Au": 2
} | MgAgAu2 | ABC2 | Ag-Au-Mg | 83.119185 | 10.510451 | 20.779796 | {
"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": [
[
6.5738863315,
0,
0
],
[
3.0687449529,
8.1593040292,
0
],
[
1.8829342603,
-4.8359878905,
1.5496227027
... | -127.044309 | [
[
-0.0923176,
0.13949628,
0.13509303
],
[
0.16737908,
-0.25729054,
-0.4484485
],
[
0.03004927,
-0.12081798,
0.3454498
],
[
-0.10511074,
0.23861224,
-0.03209433
]
] | [
-12.13414572,
-73.36192484,
-34.89722768,
7.68512164,
-3.34635682,
-23.39224444
] | matpes-20240214_1096479_18 | 0 | r2SCAN | null | -2.938641 | [
0.2150159951,
0.5434337453,
0.3671995469,
0.2627053763
] | [
6.40761,
10.915736,
12.0571,
11.619554
] | [
0.000004,
0.00001,
0.000013,
0.000009
] | {
"original_mp_id": "mp-1096479",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.150072,
0.039782,
-0.106626,
-0.083228
] | {
"partial_charges": [
0.962822,
0.1357,
-0.672046,
-0.426477
],
"bond_order_sums": [
1.710742,
2.736806,
2.7657,
3.014662
],
"spin_moments": [
0.000009,
0.000009,
0.00001,
0.000007
],
"dipoles": [
[
0.003441,
0.005165,
0.002257
],
... |
{
"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 14:56:47.491765+00:00",
"license": null
} | 3 | [
"Cu",
"La",
"Sn"
] | 3 | {
"La": 1,
"Cu": 1,
"Sn": 1
} | {
"La": 1,
"Cu": 1,
"Sn": 1
} | LaCuSn | ABC | Cu-La-Sn | 85.539932 | 6.234529 | 28.513311 | {
"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": [
[
4.6841993946,
0,
0
],
[
0.0272780018,
4.0480982667,
0
],
[
-0.9962937431,
2.030696215,
4.5111002729
... | -65.468238 | [
[
0.45682318,
-0.18131586,
0.70490914
],
[
0.44357623,
-0.16323575,
0.10214032
],
[
-0.90039941,
0.34455161,
-0.80704946
]
] | [
-45.54769154,
4.91044124,
44.47570817,
-17.40940879,
4.73666601,
4.8631374
] | matpes-20240214_1225481_10 | 0 | r2SCAN | null | -3.787715 | [
0.8593368109,
0.4835684304,
1.2572842719
] | [
9.660405,
17.597262,
14.742333
] | [
-0.000004,
-0.000003,
0
] | {
"original_mp_id": "mp-1225481",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 492,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.339358,
0.080863,
-0.420221
] | {
"partial_charges": [
1.055285,
-0.291477,
-0.763807
],
"bond_order_sums": [
3.138887,
2.668831,
3.558658
],
"spin_moments": [
-0.000004,
-0.000002,
0
],
"dipoles": [
[
-0.012058,
-0.003499,
-0.038458
],
[
0.148934,
-0.00341,
... |
{
"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 14:56:54.429058+00:00",
"license": null
} | 3 | [
"Al",
"W",
"Zr"
] | 3 | {
"Zr": 1,
"Al": 1,
"W": 1
} | {
"Zr": 1,
"Al": 1,
"W": 1
} | ZrAlW | ABC | Al-W-Zr | 64.454277 | 7.781616 | 21.484759 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.500446,
0,
0
],
[
2.250223,
3.897501,
0
],
[
2.250223,
1.299167,
3.674599
]
],
"pbc": [... | -78.509874 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-8.60943233,
-8.60943425,
-8.6094334,
0,
0,
0
] | matpes-20240214_631503_0 | 0 | r2SCAN | null | -5.088618 | [
0,
0,
0
] | [
10.836141,
1.960257,
16.203602
] | [
0.261699,
-0.042366,
0.567851
] | {
"original_mp_id": "mp-631503",
"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"
} | [
0.419145,
-0.583531,
0.164385
] | {
"partial_charges": [
0.754114,
0.127214,
-0.881329
],
"bond_order_sums": [
4.054929,
3.440156,
5.515699
],
"spin_moments": [
0.284459,
-0.050502,
0.553228
],
"dipoles": [
[
0.000001,
0,
0
],
[
0.000013,
-0.000022,
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 14:56:48.826081+00:00",
"license": null
} | 2 | [
"Cu",
"Gd"
] | 2 | {
"Gd": 1,
"Cu": 1
} | {
"Gd": 1,
"Cu": 1
} | GdCu | AB | Cu-Gd | 45.730826 | 8.017358 | 22.865413 | {
"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": [
[
3.94513358,
0,
0
],
[
-0.8162472255,
2.9895229375,
0
],
[
-0.1766289329,
-0.4945751408,
3.8774431926
... | -51.126279 | [
[
-0.75921596,
0.03798653,
0.14125686
],
[
0.75921596,
-0.03798653,
-0.14125686
]
] | [
55.71722216,
-30.20809078,
22.58289015,
-35.40693757,
7.76383408,
-60.57483485
] | matpes-20240214_614455_21 | 0 | r2SCAN | null | -3.533067 | [
0.7731787315,
0.7731787315
] | [
16.964089,
18.035912
] | [
7.65244,
0.211305
] | {
"original_mp_id": "mp-614455",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 581,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.033504,
-0.033504
] | {
"partial_charges": [
0.76502,
-0.76502
],
"bond_order_sums": [
3.47804,
3.154001
],
"spin_moments": [
7.816001,
0.047744
],
"dipoles": [
[
0.011901,
0.000421,
-0.006353
],
[
0.03524,
0.0105,
-0.013885
]
],
"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 14:57:12.522332+00:00",
"license": null
} | 5 | [
"Mg",
"N",
"Zn"
] | 3 | {
"Mg": 1,
"Zn": 2,
"N": 2
} | {
"Mg": 1,
"Zn": 2,
"N": 2
} | Mg(ZnN)2 | AB2C2 | Mg-N-Zn | 59.908697 | 5.076144 | 11.981739 | {
"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": [
[
3.731592755,
0,
0
],
[
-1.0329054835,
2.7777697923,
0
],
[
0.5913973212,
0.7998304855,
5.7796213261
... | -40.508089 | [
[
-0.67656578,
-0.09406177,
0.01745225
],
[
-0.03684074,
0.26177095,
0.85409652
],
[
-0.6656398,
0.11845654,
0.2249282
],
[
0.73371958,
-0.83592873,
-0.49429613
],
[
0.64532674,
0.54976302,
-0.60218084
]
] | [
-30.16522094,
158.82807763,
34.42282076,
57.76820389,
57.73446965,
-102.19676995
] | matpes-20240214_1245625_17 | 0 | r2SCAN | null | -2.86152 | [
0.683296021,
0.894070543,
0.7125313961,
1.2171482769,
1.0398594826
] | [
6.336229,
11.064065,
11.088801,
6.57417,
6.936734
] | [
0,
0,
0,
0,
-0.000001
] | {
"original_mp_id": "mp-1245625",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 565,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.641069,
0.576259,
0.560453,
-0.784452,
-0.99333
] | {
"partial_charges": [
1.353443,
0.721519,
0.680448,
-1.180021,
-1.575389
],
"bond_order_sums": [
1.506549,
2.93221,
3.025511,
3.2025,
3.019801
],
"spin_moments": [
0,
0,
0,
0,
-0.000001
],
"dipoles": [
[
0.000299,
-0.002166,
... |
{
"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 14:56:26.239713+00:00",
"license": null
} | 4 | [
"Ca",
"Co",
"Se"
] | 3 | {
"Ca": 1,
"Co": 1,
"Se": 2
} | {
"Ca": 1,
"Co": 1,
"Se": 2
} | CaCoSe2 | ABC2 | Ca-Co-Se | 88.115814 | 4.841858 | 22.028954 | {
"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": [
[
3.7782185082,
0,
0
],
[
-0.109675512,
4.0432015197,
0
],
[
-1.8656807054,
0.4469764446,
5.7682144603
... | -52.898577 | [
[
0.23666292,
-0.65700282,
-0.27918176
],
[
-0.27250872,
-0.24966863,
-0.41771864
],
[
-0.04044453,
0.8749741,
1.16301419
],
[
0.07629033,
0.03169735,
-0.4661138
]
] | [
38.70241042,
66.28115799,
44.51455475,
21.28774081,
-6.87534129,
2.0995494
] | matpes-20240214_1147527_2 | 0 | r2SCAN | null | -4.072585 | [
0.7520668177,
0.557749307,
1.4559592858,
0.4733782959
] | [
8.525604,
8.414996,
6.937984,
7.121416
] | [
0.051236,
2.188699,
0.302155,
0.183382
] | {
"original_mp_id": "mp-1147527",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 106,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.399784,
0.337129,
-0.341614,
-0.3953
] | {
"partial_charges": [
1.220668,
0.562536,
-0.798061,
-0.985142
],
"bond_order_sums": [
1.578975,
3.40509,
3.050157,
2.924103
],
"spin_moments": [
0.038632,
2.368805,
0.199433,
0.118603
],
"dipoles": [
[
-0.001778,
0.002211,
0.010473
... |
{
"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 14:56:38.577902+00:00",
"license": null
} | 4 | [
"Hg",
"Li",
"Tl"
] | 3 | {
"Li": 2,
"Tl": 1,
"Hg": 1
} | {
"Li": 2,
"Tl": 1,
"Hg": 1
} | Li2TlHg | ABC2 | Hg-Li-Tl | 114.704094 | 6.063651 | 28.676024 | {
"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": [
[
3.4200971593,
0,
0
],
[
0.7525084579,
3.4955827433,
0
],
[
-0.6971530275,
0.8970725655,
9.594467784
... | -107.443154 | [
[
0.13734482,
-0.11068545,
-0.25769722
],
[
0.12337788,
0.15635831,
0.07852507
],
[
-0.3213639,
-0.06846293,
0.19103597
],
[
0.0606412,
0.02279007,
-0.01186382
]
] | [
-29.95035766,
-31.85073366,
-18.68448504,
8.19949359,
-0.78504708,
3.19002049
] | matpes-20240214_1096629_0 | 0 | r2SCAN | null | -1.470959 | [
0.3122862879,
0.2140939256,
0.3800745596,
0.0658596436
] | [
2.127585,
2.127578,
14.17713,
12.567707
] | [
0.000018,
0.000028,
0.000534,
-0.000026
] | {
"original_mp_id": "mp-1096629",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 106,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.068855,
0.063686,
-0.171888,
0.039347
] | {
"partial_charges": [
0.619501,
0.57231,
-0.750459,
-0.441352
],
"bond_order_sums": [
0.730733,
0.748077,
2.60482,
1.799984
],
"spin_moments": [
0.000047,
0.000096,
0.000415,
-0.000003
],
"dipoles": [
[
0.000346,
-0.007195,
0.011168
... |
{
"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 14:56:34.189418+00:00",
"license": null
} | 4 | [
"Fe",
"Pd"
] | 2 | {
"Fe": 3,
"Pd": 1
} | {
"Fe": 3,
"Pd": 1
} | Fe3Pd | AB3 | Fe-Pd | 57.007473 | 7.979883 | 14.251868 | {
"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": [
[
2.675333035,
0,
0
],
[
1.9023689882,
10.2445979518,
0
],
[
1.3224954396,
3.6456565555,
2.0799793301
... | -63.765857 | [
[
-0.38893339,
1.25643629,
-0.00094644
],
[
0.54125986,
-1.29360077,
-1.26977314
],
[
0.32799304,
0.96876295,
0.656646
],
[
-0.48031951,
-0.93159846,
0.61407358
]
] | [
-65.3691768,
144.81949427,
82.98040734,
175.12718385,
-61.12338071,
-126.42960611
] | matpes-20240214_30635_5 | 0 | r2SCAN | null | -3.933252 | [
1.3152574761,
1.8917423226,
1.2154279316,
1.2147711241
] | [
13.897343,
13.858127,
13.663318,
10.581212
] | [
2.8578,
2.921246,
3.062054,
0.266906
] | {
"original_mp_id": "mp-30635",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 258,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.084646,
-0.053447,
-0.072137,
0.21023
] | {
"partial_charges": [
-0.055546,
-0.000052,
0.001991,
0.053607
],
"bond_order_sums": [
4.045286,
3.74017,
3.907904,
3.697331
],
"spin_moments": [
2.725009,
2.773459,
2.893092,
0.716445
],
"dipoles": [
[
0.004672,
0.024947,
-0.02373
... |
{
"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 14:56:28.057194+00:00",
"license": null
} | 4 | [
"H",
"P"
] | 2 | {
"P": 3,
"H": 1
} | {
"P": 3,
"H": 1
} | P3H | AB3 | H-P | 57.476538 | 2.713684 | 14.369134 | {
"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": [
[
4.2989570116,
0,
0
],
[
2.1661661618,
3.8091706011,
0
],
[
2.1815565732,
1.2622574511,
3.5099188293
... | -26.811877 | [
[
0.43720345,
2.20755774,
-1.36679481
],
[
-0.71629094,
-0.67253805,
0.47019562
],
[
0.29832535,
-0.65083562,
0.59896655
],
[
-0.01923787,
-0.88418406,
0.29763265
]
] | [
47.47379369,
113.06124273,
119.56634188,
-82.15718751,
-33.42312742,
37.41741363
] | matpes-20240214_1186360_8 | 0 | r2SCAN | null | -2.234701 | [
2.6329804566,
1.0892493105,
0.9334591297,
0.9331327569
] | null | null | {
"original_mp_id": "mp-1186360",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:56:55.195925+00:00",
"license": null
} | 12 | [
"F",
"H",
"P"
] | 3 | {
"P": 2,
"H": 4,
"F": 6
} | {
"P": 1,
"H": 2,
"F": 3
} | PH2F3 | AB2C3 | F-H-P | 175.6721 | 1.701162 | 14.639342 | {
"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": [
[
6.7674801076,
0,
0
],
[
0.631298728,
4.9672252352,
0
],
[
1.4550904019,
2.3567343316,
5.2259102967
... | -68.470994 | [
[
0.00368896,
1.16296054,
-0.65274282
],
[
2.09452798,
1.66784513,
0.4552355
],
[
0.33880328,
-0.43786541,
0.37938117
],
[
-0.2545171,
-0.90812639,
0.8078812
],
[
0.96277431,
0.01787296,
0.65969685
],
[
-1.25404443,
-0.35571734,... | [
-22.43534638,
-39.77271802,
-7.7814398,
16.37689516,
-30.53181033,
13.43570175
] | matpes-20240214_29515_7 | 5.1073 | r2SCAN | null | -3.277805 | [
1.3336281397,
2.7158781632,
0.6711511394,
1.2418311188,
1.1672419409,
1.3625893207,
1.5514513805,
0.7552246158,
1.0489959092,
1.9662038974,
0.893307743,
1.0018955928
] | [
1.808481,
1.928425,
1.430302,
1.314753,
1.395838,
1.354963,
7.791155,
7.80258,
7.799315,
7.782473,
7.797519,
7.794196
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-29515",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 73,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.27312,
0.280635,
0.076825,
0.079796,
0.036767,
0.07258,
-0.167891,
-0.098677,
-0.13496,
-0.146891,
-0.135634,
-0.135669
] | {
"partial_charges": [
1.08107,
1.061431,
-0.104633,
-0.085857,
-0.156377,
-0.106001,
-0.320339,
-0.231457,
-0.280835,
-0.292368,
-0.286027,
-0.278607
],
"bond_order_sums": [
4.913091,
4.888602,
0.990482,
0.944974,
0.95472,
0.935168,
1.24... |
{
"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 14:56:27.630572+00:00",
"license": null
} | 4 | [
"Ge",
"Os"
] | 2 | {
"Ge": 3,
"Os": 1
} | {
"Ge": 3,
"Os": 1
} | Ge3Os | AB3 | Ge-Os | 69.838031 | 9.704584 | 17.459508 | {
"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": [
[
8.3308834548,
0,
0
],
[
-1.8603956381,
2.6303040089,
0
],
[
2.8533403908,
-0.0550280012,
3.1870947783
... | -92.244573 | [
[
-0.08973175,
-0.22828467,
0.11875096
],
[
-0.05095236,
0.12554633,
0.83114268
],
[
0.30698804,
0.47808652,
-0.40739998
],
[
-0.16630393,
-0.37534818,
-0.54249365
]
] | [
19.95119096,
-20.6679804,
45.73334113,
-15.25094098,
3.16780721,
39.30812123
] | matpes-20240214_1184652_19 | 0 | r2SCAN | null | -4.321356 | [
0.2725205827,
0.8421141125,
0.6991302604,
0.6803253734
] | [
13.828397,
13.825304,
13.796609,
14.549691
] | [
0.000019,
0.000005,
0.000005,
0.000095
] | {
"original_mp_id": "mp-1184652",
"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"
} | [
-0.024752,
-0.125467,
-0.126467,
0.276686
] | {
"partial_charges": [
0.073622,
0.15679,
0.145758,
-0.376171
],
"bond_order_sums": [
3.393934,
3.897179,
3.761859,
5.07695
],
"spin_moments": [
0.000009,
0.000002,
0.000003,
0.000109
],
"dipoles": [
[
0.01746,
-0.017058,
-0.007361
... |
{
"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 14:56:22.754000+00:00",
"license": null
} | 4 | [
"Fe",
"Re",
"Ta"
] | 3 | {
"Ta": 2,
"Fe": 1,
"Re": 1
} | {
"Ta": 2,
"Fe": 1,
"Re": 1
} | Ta2FeRe | ABC2 | Fe-Re-Ta | 67.468094 | 14.864491 | 16.867023 | {
"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": [
[
27.8890398864,
0,
0
],
[
6.2079409749,
1.0081499756,
0
],
[
-1.4103774085,
-0.3823489917,
2.3996048624
... | -161.524498 | [
[
-1.26548215,
0.53187562,
0.52628857
],
[
2.57020662,
-0.9314652,
2.46897311
],
[
-0.99906485,
0.55053604,
-1.84429948
],
[
-0.30565962,
-0.15094646,
-1.1509622
]
] | [
-36.24074719,
55.09538808,
-97.77099879,
5.13100578,
15.30307993,
-135.49529351
] | matpes-20240214_1096354_36 | 0 | r2SCAN | null | -6.463627 | [
1.4701416279,
3.6836690549,
2.1685619838,
1.2003860308
] | [
10.61064,
10.527818,
14.06739,
13.794152
] | [
0.062305,
0.216971,
-2.411384,
-0.006912
] | {
"original_mp_id": "mp-1096354",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 201,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.008265,
-0.010063,
0.032625,
-0.030827
] | {
"partial_charges": [
0.18826,
0.162714,
0.002989,
-0.353963
],
"bond_order_sums": [
5.266348,
5.481709,
3.950735,
5.479694
],
"spin_moments": [
0.061194,
0.240871,
-2.379318,
-0.061766
],
"dipoles": [
[
-0.003687,
-0.021099,
0.059503
... |
{
"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 14:57:32.898085+00:00",
"license": null
} | 5 | [
"Ge",
"Mn",
"Pr",
"Si"
] | 4 | {
"Pr": 1,
"Mn": 2,
"Si": 1,
"Ge": 1
} | {
"Pr": 1,
"Mn": 2,
"Si": 1,
"Ge": 1
} | PrMn2SiGe | ABCD2 | Ge-Mn-Pr-Si | 86.320116 | 6.761979 | 17.264023 | {
"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": [
[
-1.996141,
1.996141,
5.415887
],
[
1.996141,
-1.996141,
5.415887
],
[
1.996141,
1.996141,
-5.415887
... | -86.12549 | [
[
0,
0,
-0.01227054
],
[
0,
0,
-0.15503008
],
[
0,
0,
0.03784825
],
[
0,
0,
0.34062399
],
[
0,
0,
-0.21117162
]
] | [
1.06652469,
-0.1011257,
4.79400493,
0,
0,
0
] | mp-1219965 | 0 | r2SCAN | -0.569501 | -4.149116 | [
0.01227054,
0.15503008,
0.03784825,
0.34062399,
0.21117162
] | [
11.5732,
12.787481,
12.783599,
4.858005,
14.997716
] | [
-2.324321,
2.587923,
2.616731,
-0.288516,
-0.262222
] | {
"original_mp_id": "mp-1219965",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.771932,
0.246542,
0.24794,
-0.735879,
-0.530535
] | {
"partial_charges": [
1.228636,
0.071346,
0.075091,
-0.718199,
-0.656874
],
"bond_order_sums": [
2.790823,
4.182938,
4.179483,
4.844056,
4.502728
],
"spin_moments": [
-2.779742,
2.552126,
2.578989,
-0.033228,
0.011454
],
"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 14:56:26.327734+00:00",
"license": null
} | 3 | [
"Mg",
"Ni",
"Sb"
] | 3 | {
"Mg": 1,
"Ni": 1,
"Sb": 1
} | {
"Mg": 1,
"Ni": 1,
"Sb": 1
} | MgNiSb | ABC | Mg-Ni-Sb | 58.137897 | 5.848325 | 19.379299 | {
"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": [
[
3.1479991184,
0,
0
],
[
-1.4568747321,
5.8679514231,
0
],
[
-0.6741155146,
-0.9865248972,
3.1473004644
... | -41.713964 | [
[
0.228746,
-0.24656052,
0.15505888
],
[
-0.37583972,
0.49354298,
-0.19514416
],
[
0.14709372,
-0.24698246,
0.04008528
]
] | [
-2.70330352,
0.29319127,
-19.41271957,
0.13700843,
16.89619543,
-11.92970598
] | matpes-20240214_15778_48 | 0 | r2SCAN | null | -2.922433 | [
0.3703512911,
0.6503240818,
0.2902477006
] | [
6.511376,
17.090791,
5.397832
] | [
0.000006,
-0.000035,
0.000011
] | {
"original_mp_id": "mp-15778",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.159334,
0.000058,
-0.159392
] | {
"partial_charges": [
0.723698,
-0.608023,
-0.115676
],
"bond_order_sums": [
1.926266,
3.554729,
3.990957
],
"spin_moments": [
0.000011,
-0.000045,
0.000016
],
"dipoles": [
[
0.023354,
0.006659,
-0.003305
],
[
0.032004,
0.38130... |
{
"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 14:57:51.787836+00:00",
"license": null
} | 14 | [
"Dy",
"Mg",
"S",
"V"
] | 4 | {
"Dy": 2,
"Mg": 2,
"V": 2,
"S": 8
} | {
"Dy": 1,
"Mg": 1,
"V": 1,
"S": 4
} | DyMgVS4 | ABCD4 | Dy-Mg-S-V | 308.635714 | 3.938417 | 22.045408 | {
"crystal_system": "Orthorhombic",
"symbol": "Imma",
"number": 74,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.643379,
-0.003306,
3.836615
],
[
2.230812,
6.15882,
3.803171
],
[
0.057073,
-0.000789,
7.57456
... | -199.836425 | [
[
0.00047251,
-0.00026949,
0.00001698
],
[
-0.00027005,
0.00012974,
-0.00055637
],
[
-0.00373798,
0.02268699,
0.00729704
],
[
0.00359628,
-0.02214395,
-0.0067311
],
[
0.00066783,
-0.00075427,
-0.00035515
],
[
0.00012684,
0.00045... | [
-10.31267133,
-8.89676184,
-7.75858468,
-6.04724632,
3.61655645,
-1.39828622
] | mp-1247138 | 0.1623 | r2SCAN | -1.685718 | -4.628634 | [
0.0005442232,
0.0006319075,
0.0241229932,
0.0234221147,
0.0010682002,
0.001930848,
0.2030973796,
0.0923176577,
0.088695865,
0.2096468941,
0.0887023232,
0.2092616578,
0.2027262409,
0.0929547441
] | [
18.120685,
18.124027,
6.332839,
6.332825,
9.451499,
9.452364,
7.258558,
7.290651,
7.28933,
7.254552,
7.289281,
7.254553,
7.258346,
7.290491
] | [
4.897109,
4.894879,
-0.00627,
-0.006268,
-1.95471,
-1.957437,
0.001136,
0.029734,
0.030855,
0.004597,
0.030867,
0.004555,
0.001194,
0.029761
] | {
"original_mp_id": "mp-1247138",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.886528,
0.8858,
0.581632,
0.581632,
0.756059,
0.755342,
-0.525688,
-0.587223,
-0.586616,
-0.524018,
-0.58658,
-0.524021,
-0.525652,
-0.587193
] | {
"partial_charges": [
1.683786,
1.683826,
1.355051,
1.355096,
1.437294,
1.436745,
-1.116631,
-1.123977,
-1.122627,
-1.112672,
-1.122642,
-1.112633,
-1.116682,
-1.123934
],
"bond_order_sums": [
2.709926,
2.710082,
1.327188,
1.327132,
2.49... |
{
"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 14:56:10.332323+00:00",
"license": null
} | 3 | [
"O",
"Si"
] | 2 | {
"Si": 1,
"O": 2
} | {
"Si": 1,
"O": 2
} | SiO2 | AB2 | O-Si | 25.80029 | 3.867101 | 8.600097 | {
"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": [
[
5.3430438862,
0,
0
],
[
2.8208668011,
2.1171898465,
0
],
[
1.1494307519,
-0.2674163167,
2.2807413654
... | -26.160964 | [
[
-0.0389983,
2.61557368,
-0.40627266
],
[
-0.80467299,
-2.26223353,
-0.03363672
],
[
0.84367129,
-0.35334015,
0.43990938
]
] | [
-254.98250189,
-169.63891008,
155.15251265,
131.84291889,
211.40910293,
-57.93262735
] | matpes-20240214_10064_22 | 0.4836 | r2SCAN | null | -5.205066 | [
2.6472257209,
2.4013185116,
1.0149634327
] | [
0.838223,
7.540174,
7.621603
] | [
0,
0,
0
] | {
"original_mp_id": "mp-10064",
"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"
} | [
0.527144,
-0.284079,
-0.243065
] | {
"partial_charges": [
1.819784,
-0.9021,
-0.917684
],
"bond_order_sums": [
3.305183,
2.111608,
2.446424
],
"spin_moments": [
0,
0,
0
],
"dipoles": [
[
-0.043646,
-0.016071,
0.015721
],
[
0.069652,
0.080853,
-0.002261
... |
{
"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 14:58:04.073186+00:00",
"license": null
} | 20 | [
"Ni",
"O",
"Sn"
] | 3 | {
"Ni": 4,
"Sn": 4,
"O": 12
} | {
"Ni": 1,
"Sn": 1,
"O": 3
} | NiSnO3 | ABC3 | Ni-O-Sn | 231.066818 | 6.479306 | 11.553341 | {
"crystal_system": "Trigonal",
"symbol": "R-3",
"number": 148,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.431296,
4.728609,
0.000291
],
[
-0.000176,
-2.989481,
4.396885
],
[
6.393604,
6.277506,
4.267837
... | -249.200407 | [
[
-0.11923272,
-0.06628281,
-0.04519587
],
[
0.11923272,
0.06628281,
0.04519587
],
[
-0.11771669,
-0.06561921,
-0.04476343
],
[
0.11771669,
0.06561921,
0.04476343
],
[
0.10435661,
0.05195765,
0.03178893
],
[
0.10440684,
0.051911... | [
-69.4859717,
-68.95311391,
-68.66559128,
-0.37190502,
-0.26051144,
-0.37784422
] | mp-754654 | 1.6833 | r2SCAN | -1.540249 | -4.78695 | [
0.1437098434,
0.1437098434,
0.1420100859,
0.1420100859,
0.1208322619,
0.1208465478,
0.1208465478,
0.1208322619,
0.1185391353,
0.1200848571,
0.1176338566,
0.119053683,
0.1195695298,
0.1180300895,
0.1180300895,
0.1195695298,
0.119053683,
0.1176338566,
0.1200848571,
0.1185391353
] | [
14.678697,
14.678678,
14.67883,
14.67883,
11.550919,
11.550961,
11.550961,
11.550919,
7.256793,
7.256894,
7.256227,
7.256255,
7.257274,
7.257135,
7.257157,
7.257292,
7.256251,
7.256245,
7.256876,
7.256811
] | [
-1.697525,
-1.697525,
1.697529,
1.697529,
-0.007554,
0.007558,
0.007558,
-0.007554,
0.083506,
-0.083511,
0.083525,
-0.083525,
-0.083472,
0.083468,
0.083468,
-0.083471,
-0.083525,
0.083525,
-0.083511,
0.083505
] | {
"original_mp_id": "mp-754654",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.678202,
0.678215,
0.678205,
0.678205,
0.762785,
0.762809,
0.762806,
0.762786,
-0.480307,
-0.48033,
-0.480351,
-0.480344,
-0.480309,
-0.480366,
-0.480366,
-0.480311,
-0.480341,
-0.480351,
-0.480327,
-0.480308
] | {
"partial_charges": [
1.183519,
1.183524,
1.183488,
1.183488,
1.854778,
1.854761,
1.854765,
1.854769,
-1.012944,
-1.012982,
-1.012408,
-1.012452,
-1.012857,
-1.012914,
-1.012915,
-1.012867,
-1.012434,
-1.012408,
-1.012966,
-1.012944
],... |
{
"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 14:56:33.227287+00:00",
"license": null
} | 8 | [
"I",
"N",
"Rb"
] | 3 | {
"Rb": 1,
"I": 4,
"N": 3
} | {
"Rb": 1,
"I": 4,
"N": 3
} | RbI4N3 | AB3C4 | I-N-Rb | 427.863524 | 2.464847 | 53.48294 | {
"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": [
[
8.4950051846,
0,
0
],
[
3.8149655557,
9.3711255549,
0
],
[
2.2425998499,
-3.1689578679,
5.3746459258
... | -127.580737 | [
[
-0.15329276,
0.04963087,
0.05695325
],
[
0.7757714,
-0.09747084,
0.2196594
],
[
0.15249284,
0.15763152,
0.29347947
],
[
0.95688562,
-0.08044389,
0.38410868
],
[
-0.07648716,
-0.18433696,
-0.00068717
],
[
-0.04403946,
0.0453273... | [
-12.41208576,
-2.6911014,
-1.74769261,
-0.4651099,
2.07802816,
-6.64845247
] | matpes-20240214_1219585_9 | 0 | r2SCAN | null | -0.985912 | [
0.170896361,
0.8121404323,
0.3663768028,
1.0342343967,
0.1995767338,
0.2135666354,
1.571515489,
0.2326289738
] | [
8.139483,
6.281555,
7.41542,
6.457309,
7.417526,
5.271114,
5.873674,
5.143919
] | [
0.011379,
-0.236354,
0.461709,
-0.253902,
-0.126828,
2.36329,
-0.728443,
2.508377
] | {
"original_mp_id": "mp-1219585",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.477169,
0.425618,
-0.309165,
0.368915,
-0.294736,
-0.195403,
-0.410197,
-0.062201
] | {
"partial_charges": [
0.800887,
0.340874,
-0.432265,
0.269259,
-0.443705,
-0.159604,
-0.315492,
-0.059954
],
"bond_order_sums": [
0.718953,
2.49176,
0.706228,
1.663678,
0.697966,
0.899643,
2.77134,
0.715055
],
"spin_moments": [
0.016383,
... |
{
"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 14:58:04.148612+00:00",
"license": null
} | 16 | [
"Cd",
"Mg",
"Zn"
] | 3 | {
"Mg": 12,
"Zn": 2,
"Cd": 2
} | {
"Mg": 6,
"Zn": 1,
"Cd": 1
} | Mg6ZnCd | ABC6 | Cd-Mg-Zn | 341.45774 | 3.147877 | 21.341109 | {
"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": [
[
5.038068,
0,
0
],
[
0,
6.238523,
0
],
[
0,
0,
10.864035
]
],
"pbc": [
true,
t... | -108.183728 | [
[
0,
0.00876951,
-0.00165605
],
[
0,
-0.00876951,
-0.00165605
],
[
0,
0,
0.02394072
],
[
0,
-0.02066441,
-0.00540645
],
[
0,
0.02066441,
-0.00540645
],
[
0,
0,
-0.03660017
],
[
0,
0.00876951,
-0.00165605
],... | [
-7.47289932,
-23.27457559,
-7.1143801,
0,
0,
0
] | mp-1022607 | 0 | r2SCAN | -0.007947 | -1.605659 | [
0.008924506,
0.008924506,
0.02394072,
0.0213599518,
0.0213599518,
0.03660017,
0.008924506,
0.008924506,
0.02394072,
0.0213599518,
0.0213599518,
0.03660017,
0.06815065,
0.06815065,
0.0413662,
0.0413662
] | [
7.976564,
6.821298,
7.072659,
6.807436,
6.807436,
8.12601,
7.976564,
6.821298,
7.072659,
6.807436,
6.807436,
8.12601,
14.007228,
14.007228,
14.381367,
14.381367
] | [
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0.000002,
0.000002,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1022607",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.01104,
0.01104,
-0.012181,
0.010911,
0.010911,
-0.01691,
0.01104,
0.01104,
-0.012181,
0.010911,
0.010911,
-0.01691,
-0.020631,
-0.020631,
0.00582,
0.00582
] | {
"partial_charges": [
0.319364,
0.319364,
0.062619,
0.327514,
0.327514,
0.082298,
0.319364,
0.319364,
0.062619,
0.327514,
0.327514,
0.082298,
-0.70854,
-0.70854,
-0.730134,
-0.730134
],
"bond_order_sums": [
1.975818,
1.975818,
2.090358,
... |
{
"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 14:56:57.901133+00:00",
"license": null
} | 8 | [
"Re",
"Si"
] | 2 | {
"Re": 6,
"Si": 2
} | {
"Re": 3,
"Si": 1
} | Re3Si | AB3 | Re-Si | 141.91518 | 13.730019 | 17.739398 | {
"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": [
[
4.112469748,
0,
0
],
[
-0.4581903275,
7.9980590509,
0
],
[
1.9858133648,
-0.7250518573,
4.314609854
... | -323.174394 | [
[
-0.60374687,
0.63079203,
1.3277937
],
[
-1.13761665,
-1.30065224,
-0.33880835
],
[
-3.14715207,
1.186376,
1.44987565
],
[
1.98731958,
0.70055977,
-0.27638682
],
[
0.09126517,
-1.26757479,
-0.82956595
],
[
1.54278187,
0.4420669... | [
-104.73502422,
31.24014692,
-61.28792347,
-48.37959485,
35.45460152,
70.57420809
] | matpes-20240214_974425_13 | 0 | r2SCAN | null | -5.613228 | [
1.5891648681,
1.7608688168,
3.6625392238,
2.1252324058,
1.5176478,
1.6196720009,
2.3258568957,
1.64183834
] | [
13.086881,
13.147462,
13.283906,
12.922784,
12.972218,
13.128946,
3.70285,
3.754952
] | [
0.000003,
-0.000002,
-0.000006,
0.000001,
0.000017,
-0.000008,
0.000004,
0.000001
] | {
"original_mp_id": "mp-974425",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 843,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.254855,
0.28152,
0.082931,
0.065516,
0.034838,
0.105112,
-0.418164,
-0.406608
] | {
"partial_charges": [
-0.086911,
-0.072645,
-0.124114,
0.044579,
0.060874,
-0.035764,
0.08392,
0.130061
],
"bond_order_sums": [
5.520254,
5.583479,
5.943077,
5.688277,
5.762769,
5.975807,
4.301707,
4.150286
],
"spin_moments": [
0.000004,
... |
{
"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 14:56:17.676570+00:00",
"license": null
} | 3 | [
"Mg",
"Rh"
] | 2 | {
"Mg": 2,
"Rh": 1
} | {
"Mg": 2,
"Rh": 1
} | Mg2Rh | AB2 | Mg-Rh | 57.727728 | 4.358346 | 19.242576 | {
"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": [
[
2.9463883274,
0,
0
],
[
-0.4741769788,
3.0381641902,
0
],
[
-0.0367580119,
-1.892613512,
6.4488642645
... | -32.870331 | [
[
0.69900802,
-0.56562982,
-0.049399
],
[
-0.27816105,
0.22489443,
0.42789261
],
[
-0.42084697,
0.3407354,
-0.37849361
]
] | [
13.02911646,
-19.57644397,
-17.17506531,
-13.71929246,
51.78361402,
5.80983583
] | matpes-20240214_12693_16 | 0 | r2SCAN | null | -3.216709 | [
0.9005495914,
0.5577124349,
0.6606589118
] | [
6.849624,
6.819723,
17.330654
] | [
-0.000012,
-0.000011,
-0.00001
] | {
"original_mp_id": "mp-12693",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 333,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.08131,
0.079647,
-0.160958
] | {
"partial_charges": [
0.54093,
0.539993,
-1.080923
],
"bond_order_sums": [
2.251157,
2.218238,
4.243174
],
"spin_moments": [
-0.000009,
-0.000008,
-0.000016
],
"dipoles": [
[
0.015189,
-0.00631,
-0.466799
],
[
-0.004918,
-0.002... |
{
"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 14:56:33.962276+00:00",
"license": null
} | 4 | [
"C",
"Mo",
"Re"
] | 3 | {
"Re": 1,
"Mo": 1,
"C": 2
} | {
"Re": 1,
"Mo": 1,
"C": 2
} | ReMoC2 | ABC2 | C-Mo-Re | 47.169171 | 10.778324 | 11.792293 | {
"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": [
[
3.0066353153,
0,
0
],
[
-0.1030333285,
6.3800573979,
0
],
[
0.4729228123,
1.5411450179,
2.4589681432
... | -93.723059 | [
[
-1.13003011,
-1.78783721,
1.83321066
],
[
-1.2382463,
-0.3663785,
-1.23595074
],
[
-0.09871536,
2.61269631,
0.40819478
],
[
2.46699177,
-0.4584806,
-1.00545469
]
] | [
7.23700336,
88.67084228,
23.42902364,
-11.58705859,
-121.85974356,
21.73824047
] | matpes-20240214_1219523_36 | 0 | r2SCAN | null | -5.883409 | [
2.7989268056,
1.7874734506,
2.6462331169,
2.7031818266
] | [
12.629345,
11.182699,
4.492763,
4.695193
] | [
-0.000041,
-0.000303,
-0.00001,
-0.00002
] | {
"original_mp_id": "mp-1219523",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 332,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.213955,
0.443827,
-0.336594,
-0.321188
] | {
"partial_charges": [
-0.064841,
0.374379,
-0.245575,
-0.063963
],
"bond_order_sums": [
5.714553,
4.606571,
3.793484,
3.897056
],
"spin_moments": [
-0.000043,
-0.000313,
-0.000005,
-0.000012
],
"dipoles": [
[
-0.008004,
0.280091,
-0.12... |
{
"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 14:58:07.476115+00:00",
"license": null
} | 18 | [
"Cd",
"N",
"Zr"
] | 3 | {
"Zr": 2,
"Cd": 8,
"N": 8
} | {
"Zr": 1,
"Cd": 4,
"N": 4
} | Zr(CdN)4 | AB4C4 | Cd-N-Zr | 336.938638 | 5.883369 | 18.718813 | {
"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": [
[
5.7517874366,
0,
0
],
[
-1.1107124777,
5.2435408901,
0
],
[
-1.7171781451,
2.8115867577,
11.1718045628
... | -272.952643 | [
[
0.36633014,
3.16239645,
0.38330848
],
[
0.33179427,
1.45391702,
-0.1026425
],
[
0.28601137,
-0.72707791,
0.24462702
],
[
-0.19161026,
-1.56562262,
-0.84548512
],
[
-0.451363,
-0.4963638,
-0.42028497
],
[
-0.40285945,
-0.151102... | [
-8.37211386,
-6.87392876,
-21.4533907,
-13.80330566,
-10.04242148,
-12.61231945
] | matpes-20240214_1245550_1 | 0 | r2SCAN | null | -2.878762 | [
3.2065362105,
1.4948236088,
0.8187106753,
1.7896183303,
0.7916723032,
0.7619517653,
0.4837963926,
1.0979524097,
0.4431831626,
0.265219625,
0.9583188729,
0.730359457,
0.2446958084,
0.8102148703,
0.8136807842,
1.2796057453,
0.5974226847,
1.3016654102
] | [
9.815422,
9.781919,
11.144485,
11.388805,
11.315324,
11.071206,
11.150288,
11.159745,
11.112153,
11.113665,
6.26108,
6.395571,
6.379715,
6.286871,
6.3848,
6.368978,
6.438689,
6.431284
] | [
-0.011977,
-0.034302,
-0.014434,
-0.03048,
-0.012251,
-0.007881,
-0.004085,
-0.017074,
-0.000232,
-0.005985,
-0.018935,
-0.001762,
0.027576,
0.390127,
0.084023,
0.176364,
-0.006365,
-0.003701
] | {
"original_mp_id": "mp-1245550",
"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"
} | [
1.247102,
1.285434,
0.526881,
0.466613,
0.491206,
0.563301,
0.506849,
0.543926,
0.537328,
0.549831,
-0.710557,
-0.889027,
-0.841654,
-0.788651,
-0.894439,
-0.789189,
-0.917118,
-0.887836
] | {
"partial_charges": [
1.731193,
1.765619,
0.709428,
0.440419,
0.527707,
0.782756,
0.679596,
0.682696,
0.706627,
0.725573,
-0.961399,
-1.110464,
-1.160174,
-1.051421,
-1.060493,
-1.11858,
-1.143819,
-1.145264
],
"bond_order_sums": [
3.715... |
{
"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 14:56:30.046225+00:00",
"license": null
} | 4 | [
"Au",
"O",
"Pb"
] | 3 | {
"Pb": 1,
"Au": 1,
"O": 2
} | {
"Pb": 1,
"Au": 1,
"O": 2
} | PbAuO2 | ABC2 | Au-O-Pb | 135.11509 | 5.36039 | 33.778773 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.6437878288,
0,
0
],
[
0.3151937728,
3.4974490363,
0
],
[
-1.9818211826,
-1.2610501148,
3.0554505685
... | -119.404245 | [
[
-0.58504747,
-0.3167953,
0.09098368
],
[
0.73647617,
-0.01747889,
0.8830157
],
[
-0.63698522,
0.2749187,
-1.31322414
],
[
0.48555652,
0.05935549,
0.33922476
]
] | [
-15.40763499,
15.85849852,
3.78646693,
4.98691091,
1.49642254,
-10.00927641
] | matpes-20240214_997025_31 | 0 | r2SCAN | null | -3.112584 | [
0.6715041581,
1.1499649503,
1.4852232506,
0.5952828287
] | [
12.658323,
10.409693,
6.858581,
7.073403
] | [
0.079023,
0.286995,
0.311483,
0.322499
] | {
"original_mp_id": "mp-997025",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 39,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.531651,
0.373278,
-0.44758,
-0.457348
] | {
"partial_charges": [
0.951111,
0.382588,
-0.552735,
-0.780964
],
"bond_order_sums": [
2.638602,
2.402711,
2.281689,
2.052919
],
"spin_moments": [
0.043639,
0.522254,
0.214752,
0.219355
],
"dipoles": [
[
-0.520915,
0.001529,
-0.187817
... |
{
"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 14:56:47.494408+00:00",
"license": null
} | 13 | [
"Fe",
"Ga",
"Yb"
] | 3 | {
"Yb": 1,
"Ga": 6,
"Fe": 6
} | {
"Yb": 1,
"Ga": 6,
"Fe": 6
} | Yb(GaFe)6 | AB6C6 | Fe-Ga-Yb | 193.094775 | 7.967088 | 14.853444 | {
"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": [
[
4.6250834117,
0,
0
],
[
-0.6468035001,
10.0944622137,
0
],
[
1.7574986968,
-1.2239044749,
4.1358784522
... | -188.458711 | [
[
0.28999724,
-0.31334822,
0.29367467
],
[
-0.3244666,
0.65729737,
-0.08931313
],
[
-0.37906314,
-0.42362688,
0.10884756
],
[
-0.2555653,
-0.00586646,
-0.40726527
],
[
-0.68003656,
-0.55995597,
-0.17024525
],
[
0.03534534,
0.397... | [
35.3294504,
9.94745177,
7.19277032,
-5.42930805,
9.31152274,
60.67176936
] | matpes-20240214_1104436_2 | 0 | r2SCAN | null | -3.442514 | [
0.5181991104,
0.7384410893,
0.5787887256,
0.4808461688,
0.8972089257,
0.6231708018,
1.2123318419,
1.4449304963,
0.473865755,
0.5615161093,
0.4868439805,
0.8408392042,
0.9205720933
] | [
22.820336,
13.375856,
13.169072,
13.276938,
13.038805,
13.104403,
13.011702,
14.034159,
14.032323,
14.195044,
13.948137,
13.898219,
14.095004
] | [
-0.031685,
-0.098788,
-0.089851,
-0.069344,
-0.163999,
-0.059946,
-0.202349,
2.651546,
2.555887,
-2.542237,
2.701371,
2.685463,
2.31621
] | {
"original_mp_id": "mp-1104436",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 154,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.561255,
-0.433377,
-0.283027,
-0.333529,
-0.27189,
-0.248524,
-0.246398,
0.171662,
0.188112,
0.177067,
0.232945,
0.250692,
0.235012
] | {
"partial_charges": [
0.936374,
-0.122039,
-0.034103,
-0.212085,
0.085357,
-0.049862,
0.095728,
-0.111653,
-0.078468,
-0.322277,
-0.006234,
0.002194,
-0.182933
],
"bond_order_sums": [
3.052087,
3.937135,
3.6002,
3.611617,
3.638995,
3.504... |
{
"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 14:57:32.402985+00:00",
"license": null
} | 42 | [
"Cd",
"Cl",
"Ni",
"O"
] | 4 | {
"Cd": 4,
"Ni": 2,
"Cl": 12,
"O": 24
} | {
"Cd": 2,
"Ni": 1,
"Cl": 6,
"O": 12
} | Cd2Ni(ClO2)6 | AB2C6D12 | Cd-Cl-Ni-O | 818.967464 | 2.790896 | 19.499225 | {
"crystal_system": "Orthorhombic",
"symbol": "Fdd2",
"number": 43,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.541367,
0,
0
],
[
8.009823,
8.214249,
0
],
[
6.531544,
-4.52374,
6.856359
]
],
"pbc": ... | -293.44984 | [
[
0.00375159,
0.0282321,
-0.00799382
],
[
-0.00375159,
-0.02222031,
0.01916273
],
[
-0.02888137,
0.00228407,
0.00597299
],
[
0.02888137,
0.00372772,
0.00519593
],
[
0,
-0.04412292,
-0.08197314
],
[
0,
-0.04412292,
-0.0819731... | [
-27.02395065,
-27.3907489,
-26.24120662,
0.87114402,
-1.93802465,
3.60053152
] | matpes-20240214_1205211_0 | 0.8748 | r2SCAN | null | -1.609616 | [
0.0295808562,
0.0295808523,
0.0295808573,
0.0295808573,
0.0930936504,
0.0930936504,
0.1737357021,
0.1737357012,
0.1737357019,
0.1737356889,
0.1876436047,
0.1876436076,
0.1876436095,
0.1876436116,
0.2522711421,
0.2522711386,
0.2522711495,
0.2522711481,
0.5270666475,
0.5270666418... | [
10.761267,
10.76082,
10.760438,
10.761589,
14.48063,
14.483965,
7.514139,
7.513756,
7.514446,
7.513786,
7.242948,
7.242765,
7.243117,
7.243642,
7.227007,
7.225745,
7.226928,
7.226565,
6.308691,
6.308085,
6.308671,
6.308382,
6.289225,
6.292219,
6.290188,
6.289491,
... | [
-0.010039,
-0.00981,
-0.010075,
-0.009953,
-0.124431,
-0.124603,
0.041437,
0.041421,
0.041471,
0.041458,
-0.124485,
-0.124447,
-0.124453,
-0.124433,
0.581401,
0.581402,
0.581423,
0.581416,
0.747081,
0.746947,
0.747061,
0.747123,
1.330167,
1.330035,
1.330076,
1.33007... | {
"original_mp_id": "mp-1205211",
"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"
} | [
0.594576,
0.594447,
0.594374,
0.594471,
0.816348,
0.816606,
-0.256033,
-0.255923,
-0.255888,
-0.255708,
-0.103748,
-0.103578,
-0.103417,
-0.103568,
-0.111627,
-0.111893,
-0.112256,
-0.111916,
-0.177632,
-0.17778,
-0.177886,
-0.177698,
-0.158122,
-0.158207,
-0.158284,
... | {
"partial_charges": [
0.852798,
0.852509,
0.852728,
0.852739,
1.012354,
1.012851,
-0.384203,
-0.384155,
-0.384155,
-0.384059,
-0.207512,
-0.20753,
-0.207531,
-0.207515,
-0.152012,
-0.152279,
-0.152498,
-0.152512,
-0.258238,
-0.258384,
... |
{
"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 14:56:44.244263+00:00",
"license": null
} | 4 | [
"La",
"Ni",
"O"
] | 3 | {
"La": 1,
"Ni": 1,
"O": 2
} | {
"La": 1,
"Ni": 1,
"O": 2
} | LaNiO2 | ABC2 | La-Ni-O | 58.222193 | 6.548292 | 14.555548 | {
"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": [
[
3.8758774903,
0,
0
],
[
-0.7662425203,
5.0181731618,
0
],
[
1.5629103929,
0.7232702757,
2.9934559936
... | -61.190348 | [
[
-0.96273446,
-1.0702782,
0.00968819
],
[
0.96871445,
1.13868641,
-0.11134655
],
[
0.32742686,
-0.99647651,
0.34878832
],
[
-0.33340684,
0.92806829,
-0.24712996
]
] | [
-22.59569618,
99.00127228,
-21.41117203,
16.4719076,
51.62054913,
81.03537998
] | matpes-20240214_20392_70 | 0.8443 | r2SCAN | null | -5.408156 | [
1.4395995717,
1.4991372453,
1.1053628706,
1.0166337044
] | [
9.091605,
15.295379,
7.312199,
7.300817
] | [
-0.033056,
0.97511,
0.020799,
0.037147
] | {
"original_mp_id": "mp-20392",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.11752,
0.436762,
-0.792788,
-0.761494
] | {
"partial_charges": [
1.606393,
0.510298,
-1.057052,
-1.059639
],
"bond_order_sums": [
3.23634,
2.215813,
2.124468,
1.945501
],
"spin_moments": [
-0.044269,
0.992213,
0.01941,
0.032647
],
"dipoles": [
[
-0.027521,
-0.069884,
0.024216
... |
{
"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 14:57:07.197234+00:00",
"license": null
} | 10 | [
"Bi",
"Br",
"Cs",
"Hg"
] | 4 | {
"Cs": 2,
"Hg": 1,
"Bi": 1,
"Br": 6
} | {
"Cs": 2,
"Hg": 1,
"Bi": 1,
"Br": 6
} | Cs2HgBiBr6 | ABC2D6 | Bi-Br-Cs-Hg | 405.643922 | 4.727297 | 40.564392 | {
"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,
5.875412,
5.875412
],
[
5.875412,
0,
5.875412
],
[
5.875412,
5.875412,
0
]
],
"pbc": [... | -249.861008 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.03106184,
0,
0
],
[
0,
0,
-0.03106184
],
[
0.03106184,
0,
0
],
[
0,
-0.03106184,
0
],
[
0,
0.03106184,
0
],
[
0... | [
-8.034004,
-8.034004,
-8.034004,
0,
0,
0
] | mp-1112905 | 0 | r2SCAN | -1.251352 | -2.441746 | [
0,
0,
0,
0,
0.03106184,
0.03106184,
0.03106184,
0.03106184,
0.03106184,
0.03106184
] | [
8.099582,
8.099582,
11.565129,
3.665984,
7.594954,
7.594954,
7.594954,
7.594954,
7.594954,
7.594954
] | [
0,
0,
-0.000006,
-0.000003,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1112905",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.372734,
0.372734,
0.309116,
0.475437,
-0.255003,
-0.255003,
-0.255003,
-0.255003,
-0.255003,
-0.255003
] | {
"partial_charges": [
0.866029,
0.866029,
0.547802,
1.088541,
-0.5614,
-0.5614,
-0.5614,
-0.5614,
-0.5614,
-0.5614
],
"bond_order_sums": [
0.583634,
0.583634,
2.063981,
3.0899,
1.323445,
1.323445,
1.323445,
1.323445,
1.323445,
1.3234... |
{
"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 14:56:24.272455+00:00",
"license": null
} | 4 | [
"Ca",
"Na",
"Sr"
] | 3 | {
"Na": 2,
"Sr": 1,
"Ca": 1
} | {
"Na": 2,
"Sr": 1,
"Ca": 1
} | Na2SrCa | ABC2 | Ca-Na-Sr | 984.097205 | 0.293059 | 246.024301 | {
"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": [
[
3.6486612231,
0,
0
],
[
1.2489135164,
15.9483351773,
0
],
[
2.4652755184,
4.94884385,
16.911771523
... | -26.705041 | [
[
-0.15828707,
0.19152231,
0.47539587
],
[
0.04717899,
-0.08675683,
-0.25182188
],
[
-0.13375664,
-0.01036923,
0.26968479
],
[
0.24486472,
-0.09439625,
-0.49325878
]
] | [
5.05616836,
-0.16965288,
3.33546269,
1.31080512,
-0.94619078,
-0.80971376
] | matpes-20240214_1097085_8 | 0 | r2SCAN | null | -0.868605 | [
0.5364110597,
0.270493741,
0.3012112973,
0.5587249835
] | [
6.62859,
6.649023,
10.210622,
10.511765
] | [
0.000053,
0.000043,
-0.000151,
0.000055
] | {
"original_mp_id": "mp-1097085",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 21,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.046114,
0.031858,
-0.008203,
-0.069768
] | {
"partial_charges": [
-0.024094,
-0.044558,
0.075124,
-0.006472
],
"bond_order_sums": [
1.177258,
1.142108,
2.222561,
2.177792
],
"spin_moments": [
0.000043,
-0.000149,
-0.000205,
0.000311
],
"dipoles": [
[
0.028425,
-0.042879,
0.02813... |
{
"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 14:56:56.162425+00:00",
"license": null
} | 4 | [
"Ag",
"As"
] | 2 | {
"Ag": 2,
"As": 2
} | {
"Ag": 1,
"As": 1
} | AgAs | AB | Ag-As | 76.444364 | 7.94119 | 19.111091 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmma",
"number": 51,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.960789,
0,
0
],
[
0,
4.991382,
0
],
[
0,
0,
5.172699
]
],
"pbc": [
true,
tr... | -70.955318 | [
[
0,
0,
-0.10076224
],
[
0,
0,
0.10076224
],
[
0,
0,
0.10215613
],
[
0,
0,
-0.10215613
]
] | [
-23.0070419,
-22.52556368,
-26.36221247,
0,
0,
0
] | mp-1183178 | 0 | r2SCAN | 0.292359 | -2.581885 | [
0.10076224,
0.10076224,
0.10215613,
0.10215613
] | [
10.821175,
10.821175,
5.178825,
5.178825
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-1183178",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.231417,
0.231417,
-0.231417,
-0.231417
] | {
"partial_charges": [
0.195433,
0.195433,
-0.195433,
-0.195433
],
"bond_order_sums": [
2.564363,
2.564363,
3.008008,
3.008008
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
0,
0,
0.065963
],
[
0,
0,
-0.0659... |
{
"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 14:57:25.706383+00:00",
"license": null
} | 7 | [
"Br",
"Cl",
"Cs",
"Cu"
] | 4 | {
"Cs": 2,
"Cu": 1,
"Br": 1,
"Cl": 3
} | {
"Cs": 2,
"Cu": 1,
"Br": 1,
"Cl": 3
} | Cs2CuBrCl3 | ABC2D3 | Br-Cl-Cs-Cu | 225.042578 | 3.804644 | 32.14894 | {
"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": [
[
-2.572026,
2.572026,
8.504602
],
[
2.572026,
-2.572026,
8.504602
],
[
2.572026,
2.572026,
-8.504602
... | -103.15084 | [
[
0,
0,
0.06397529
],
[
0,
0,
-0.09363411
],
[
0,
0,
0.02889275
],
[
0,
0,
-0.1370881
],
[
0,
0,
-0.01042702
],
[
0,
0,
-0.01042702
],
[
0,
0,
0.1587082
]
] | [
-1.86915096,
-1.86915096,
-6.49495228,
0,
0,
0
] | mp-1226412 | 0 | r2SCAN | -1.508392 | -3.020802 | [
0.06397529,
0.09363411,
0.02889275,
0.1370881,
0.01042702,
0.01042702,
0.1587082
] | [
8.145304,
8.132139,
16.039379,
7.644669,
7.673702,
7.673702,
7.691105
] | [
0.001138,
0.002835,
0.554384,
0.119086,
0.111041,
0.111041,
0.100476
] | {
"original_mp_id": "mp-1226412",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.567571,
0.587042,
0.495973,
-0.375331,
-0.434303,
-0.434303,
-0.406648
] | {
"partial_charges": [
0.86557,
0.871131,
0.921373,
-0.66904,
-0.657355,
-0.657355,
-0.674323
],
"bond_order_sums": [
0.960431,
0.924597,
1.986388,
1.30941,
1.423405,
1.423405,
1.186487
],
"spin_moments": [
0.001611,
0.003935,
0.59521,
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 14:57:46.881244+00:00",
"license": null
} | 8 | [
"Co",
"Cu",
"S",
"Sn"
] | 4 | {
"Co": 1,
"Cu": 2,
"Sn": 1,
"S": 4
} | {
"Co": 1,
"Cu": 2,
"Sn": 1,
"S": 4
} | CoCu2SnS4 | ABC2D4 | Co-Cu-S-Sn | 156.974351 | 4.580401 | 19.621794 | {
"crystal_system": "Tetragonal",
"symbol": "I-42m",
"number": 121,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.707196,
2.707196,
5.354628
],
[
2.707196,
-2.707196,
5.354628
],
[
2.707196,
2.707196,
-5.354628
... | -95.402491 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.31464787,
-0.31464787,
-0.05879863
],
[
0.31464787,
-0.31464787,
0.05879863
],
[
0.31464787,
0.31464787,
-0.05879863
],
[
-0.31464787,
0.31... | [
-14.7765817,
-14.7765817,
-10.00641343,
0,
0,
0
] | mp-11770 | 0.0755 | r2SCAN | -0.448848 | -3.946371 | [
0,
0,
0,
0,
0.448847238,
0.448847238,
0.448847238,
0.448847238
] | [
8.145617,
16.457813,
16.457813,
12.562881,
6.846099,
6.844668,
6.840444,
6.844668
] | [
2.338568,
0.088467,
0.088467,
0.02719,
0.113665,
0.113703,
0.113588,
0.113703
] | {
"original_mp_id": "mp-11770",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.385295,
0.338111,
0.338111,
0.405438,
-0.366697,
-0.366782,
-0.366695,
-0.366782
] | {
"partial_charges": [
0.679916,
0.46535,
0.46535,
1.015868,
-0.65661,
-0.65662,
-0.656633,
-0.65662
],
"bond_order_sums": [
3.108975,
2.786562,
2.786562,
3.413462,
3.243136,
3.243134,
3.243181,
3.243134
],
"spin_moments": [
2.606049,
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 14:56:33.926694+00:00",
"license": null
} | 4 | [
"Ag",
"Ga",
"Se"
] | 3 | {
"Ga": 1,
"Ag": 1,
"Se": 2
} | {
"Ga": 1,
"Ag": 1,
"Se": 2
} | GaAgSe2 | ABC2 | Ag-Ga-Se | 100.828511 | 5.525515 | 25.207128 | {
"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": [
[
3.438335323,
0,
0
],
[
0.1932489505,
4.2153055414,
0
],
[
1.0794866553,
0.8806348536,
6.9567447125
... | -61.8428 | [
[
0.09198066,
0.04279899,
-0.23661851
],
[
-0.02645015,
0.40033064,
-0.02269941
],
[
-0.04136368,
-0.69191271,
0.03881809
],
[
-0.02416683,
0.24878309,
0.22049982
]
] | [
17.20524025,
-14.64084571,
-18.09224249,
-2.20559874,
14.13080176,
-6.70697749
] | matpes-20240214_1224792_0 | 0 | r2SCAN | null | -2.79365 | [
0.2574500236,
0.4018451132,
0.6942341078,
0.3333125143
] | [
11.986119,
10.64259,
6.691918,
6.679372
] | [
0.000013,
0.000012,
0.00028,
0.00016
] | {
"original_mp_id": "mp-1224792",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 238,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.175108,
0.268958,
-0.248356,
-0.195711
] | {
"partial_charges": [
0.750946,
0.389398,
-0.599902,
-0.540442
],
"bond_order_sums": [
2.81459,
2.133357,
2.847487,
2.767648
],
"spin_moments": [
0.000022,
0.000027,
0.000265,
0.000151
],
"dipoles": [
[
-0.008439,
0.017217,
-0.007899
... |
{
"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 14:57:06.643347+00:00",
"license": null
} | 8 | [
"O",
"W"
] | 2 | {
"W": 2,
"O": 6
} | {
"W": 1,
"O": 3
} | WO3 | AB3 | O-W | 135.31043 | 5.690269 | 16.913804 | {
"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": [
[
6.5197518816,
0,
0
],
[
0.414671972,
8.9612322904,
0
],
[
-1.1434933592,
-1.0433306928,
2.3159675608
... | -152.411699 | [
[
-2.49481304,
0.46897094,
0.23218854
],
[
-1.30407246,
3.84110948,
1.72781433
],
[
2.45243824,
-0.89497232,
0.88876099
],
[
-1.14722064,
0.24175922,
-0.36764229
],
[
1.03159591,
-0.18249805,
-1.1752539
],
[
2.26259716,
-0.75651... | [
-114.61776622,
-0.38203642,
-62.0782774,
-112.46708138,
-36.83988315,
53.72859198
] | matpes-20240214_2383052_2 | 1.6616 | r2SCAN | null | -5.780497 | [
2.5491052087,
4.4090894045,
2.7577753483,
1.2287080901,
1.5743942928,
2.6257384884,
1.7678035408,
2.485584636
] | [
11.106161,
11.141453,
7.00044,
6.977111,
6.971708,
6.958175,
6.867429,
6.977524
] | [
-0.000002,
-0.000003,
0,
0,
0.000002,
0,
0.000003,
0
] | {
"original_mp_id": "mp-2383052",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 407,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.641317,
1.619397,
-0.553369,
-0.549684,
-0.552307,
-0.533865,
-0.516627,
-0.554861
] | {
"partial_charges": [
2.302384,
2.255292,
-0.755731,
-0.727568,
-0.884767,
-0.720792,
-0.748879,
-0.71994
],
"bond_order_sums": [
4.449803,
4.497665,
1.71604,
1.806432,
1.969518,
1.671223,
1.883185,
1.794631
],
"spin_moments": [
-0.000002,
... |
{
"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 14:57:19.605620+00:00",
"license": null
} | 9 | [
"La",
"O",
"Te",
"Ti"
] | 4 | {
"La": 1,
"Ti": 1,
"Te": 1,
"O": 6
} | {
"La": 1,
"Ti": 1,
"Te": 1,
"O": 6
} | LaTiTeO6 | ABCD6 | La-O-Te-Ti | 128.301167 | 5.311203 | 14.255685 | {
"crystal_system": "Trigonal",
"symbol": "P312",
"number": 149,
"point_group": "32",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.667401,
-4.620074,
0
],
[
2.667401,
4.620074,
0
],
[
0,
0,
5.205511
]
],
"pbc": [
... | -127.120738 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.1698793,
-0.19123766,
0.19784507
],
[
0.25055633,
-0.05150096,
0.19784507
],
[
-0.08067702,
0.24273862,
0.19784507
],
[
0.1698793,
-0.19123766,
-0.19784507
],
[... | [
-41.62140145,
-41.62140043,
-35.97975136,
0,
0,
0
] | mp-1211288 | 0 | r2SCAN | -2.586613 | -5.663924 | [
0,
0,
0,
0.3233782474,
0.3233782539,
0.3233782474,
0.3233782474,
0.3233782474,
0.3233782539
] | [
8.693279,
7.771271,
3.246681,
7.214766,
7.214892,
7.214774,
7.214669,
7.214775,
7.214892
] | [
0.023147,
0.190145,
0.162515,
0.087843,
0.087858,
0.087835,
0.087843,
0.087835,
0.087858
] | {
"original_mp_id": "mp-1211288",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.351819,
1.4391,
0.97516,
-0.627681,
-0.627678,
-0.62768,
-0.627681,
-0.62768,
-0.627678
] | {
"partial_charges": [
2.225257,
2.172968,
1.900107,
-1.049723,
-1.049721,
-1.049722,
-1.049723,
-1.049722,
-1.049721
],
"bond_order_sums": [
2.113768,
2.470908,
4.956089,
1.919628,
1.919625,
1.919626,
1.919628,
1.919626,
1.919625
],
"spi... |
{
"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 14:56:58.298680+00:00",
"license": null
} | 8 | [
"Mg",
"Re"
] | 2 | {
"Mg": 6,
"Re": 2
} | {
"Mg": 3,
"Re": 1
} | Mg3Re | AB3 | Mg-Re | 181.211583 | 4.748948 | 22.651448 | {
"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": [
[
2.8863803242,
0,
0
],
[
-1.4708768452,
17.874558991,
0
],
[
-0.69337538,
2.3225541256,
3.5123441555
... | -125.97337 | [
[
-0.16249881,
-0.20230289,
-0.33804592
],
[
0.02099136,
-0.13350745,
0.14405158
],
[
0.15768926,
0.41469341,
-0.15815444
],
[
-0.30775328,
-0.02813285,
0.29589281
],
[
0.04325622,
-0.27826209,
0.22978099
],
[
-0.17060909,
0.011... | [
-8.14135069,
-62.09884286,
-29.04472703,
-14.43616955,
2.82592365,
8.14445489
] | matpes-20240214_1185794_0 | 0 | r2SCAN | null | -2.649088 | [
0.4261541582,
0.1975240089,
0.4710088682,
0.4278505506,
0.3634559047,
0.286131656,
1.6629936711,
1.4423720541
] | [
7.978913,
7.889685,
8.076138,
8.019279,
7.038527,
6.880629,
14.063256,
14.053575
] | [
-0.000095,
-0.000094,
-0.000075,
-0.000034,
0.000041,
0.000079,
0.000419,
0.000473
] | {
"original_mp_id": "mp-1185794",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 609,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.009372,
-0.000809,
0.029641,
0.022201,
0.089779,
0.099058,
-0.126067,
-0.104431
] | {
"partial_charges": [
0.032931,
0.020821,
-0.097521,
-0.107993,
0.508761,
0.566877,
-0.495472,
-0.428404
],
"bond_order_sums": [
2.352065,
2.288466,
2.364944,
2.308299,
1.966112,
2.023496,
5.998919,
5.863009
],
"spin_moments": [
-0.0001,
... |
{
"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 14:56:26.300453+00:00",
"license": null
} | 5 | [
"C",
"Gd",
"Rh"
] | 3 | {
"Gd": 1,
"Rh": 3,
"C": 1
} | {
"Gd": 1,
"Rh": 3,
"C": 1
} | GdRh3C | ABC3 | C-Gd-Rh | 93.25542 | 8.511031 | 18.651084 | {
"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": [
[
4.0025397306,
0,
0
],
[
1.7423447426,
5.4213496263,
0
],
[
-1.7939933831,
-0.5444052014,
4.2976497327
... | -122.938095 | [
[
0.39396732,
0.3160169,
-0.05920439
],
[
0.04382661,
-0.28677765,
0.68752064
],
[
-0.06121154,
-0.39112809,
-0.01939754
],
[
-0.09587902,
-0.09946423,
-0.20358808
],
[
-0.28070337,
0.46135307,
-0.40533063
]
] | [
-49.97106232,
-95.9330255,
-69.27908405,
-8.68086864,
-18.81339164,
23.60912347
] | matpes-20240214_20182_1 | 0 | r2SCAN | null | -5.714023 | [
0.5085096755,
0.7462216981,
0.396363848,
0.2460366352,
0.6752288181
] | [
16.360645,
15.224104,
15.479286,
15.266272,
4.669694
] | [
7.161855,
-0.032441,
-0.017573,
-0.042078,
-0.00409
] | {
"original_mp_id": "mp-20182",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 118,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.329002,
0.089345,
-0.011,
0.048448,
-0.455794
] | {
"partial_charges": [
1.205574,
-0.09179,
-0.497373,
-0.204276,
-0.412136
],
"bond_order_sums": [
2.624988,
4.106802,
4.6672,
4.702077,
4.016404
],
"spin_moments": [
7.276622,
-0.059418,
-0.070208,
-0.070729,
-0.010593
],
"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 14:57:32.663548+00:00",
"license": null
} | 5 | [
"Eu",
"Ge",
"Rh"
] | 3 | {
"Eu": 1,
"Ge": 3,
"Rh": 1
} | {
"Eu": 1,
"Ge": 3,
"Rh": 1
} | EuGe3Rh | ABC3 | Eu-Ge-Rh | 97.913846 | 8.018125 | 19.582769 | {
"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": [
[
-2.20491697,
2.20491697,
5.03500191
],
[
2.20491697,
-2.20491697,
5.03500191
],
[
2.20491697,
2.20491697,
... | -108.830887 | [
[
0,
0,
0.0182388
],
[
0,
0,
0.01666537
],
[
0,
0,
0.01666537
],
[
0,
0,
-0.03253943
],
[
0,
0,
-0.01903011
]
] | [
-3.50431788,
-3.50431788,
-5.06456678,
0,
0,
0
] | mp-1069658 | 0 | r2SCAN | -0.674195 | -4.6042 | [
0.0182388,
0.01666537,
0.01666537,
0.03253943,
0.01903011
] | [
15.609995,
14.047092,
14.04706,
14.355825,
15.940028
] | [
6.78717,
-0.002464,
-0.002464,
0.010762,
-0.021802
] | {
"original_mp_id": "mp-1069658",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.514416,
-0.265509,
-0.265509,
-0.278835,
0.295438
] | {
"partial_charges": [
1.175784,
-0.112428,
-0.112428,
-0.381625,
-0.569304
],
"bond_order_sums": [
2.091345,
4.004861,
4.004861,
4.085144,
5.334557
],
"spin_moments": [
6.851855,
-0.010419,
-0.010419,
-0.003399,
-0.056416
],
"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 14:57:07.367869+00:00",
"license": null
} | 8 | [
"Fe",
"Mo",
"Nb"
] | 3 | {
"Nb": 4,
"Fe": 2,
"Mo": 2
} | {
"Nb": 2,
"Fe": 1,
"Mo": 1
} | Nb2FeMo | ABC2 | Fe-Mo-Nb | 139.52919 | 8.035512 | 17.441149 | {
"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": [
[
4.9925974005,
0,
0
],
[
-2.2211658096,
3.1004642604,
0
],
[
0.5487463049,
0.2703038122,
9.0138805017
... | -171.953392 | [
[
-0.48421885,
0.34358685,
0.99886819
],
[
-0.08412042,
0.17487218,
-0.99732525
],
[
0.11653434,
0.3882646,
-0.83889491
],
[
-0.13244898,
0.06130325,
-0.97937451
],
[
-0.18464777,
1.34292164,
0.79671343
],
[
0.13639653,
-0.60699... | [
30.94807908,
107.07499578,
24.83131638,
-166.81765263,
33.00050438,
124.45799147
] | matpes-20240214_1097352_27 | 0 | r2SCAN | null | -5.10472 | [
1.1620058,
1.0160286308,
0.9317050617,
0.9901895029,
1.5723503489,
0.7614573546,
0.7812038599,
1.9137677256
] | [
10.755678,
10.593211,
10.529342,
10.498413,
14.423862,
14.861956,
12.23455,
12.102989
] | [
-0.106303,
0.084828,
0.318564,
-0.004711,
1.964363,
-1.606567,
0.158156,
-0.144343
] | {
"original_mp_id": "mp-1097352",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 369,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.047903,
0.090396,
0.09596,
0.093261,
-0.173807,
-0.232053,
0.032578,
0.045763
] | {
"partial_charges": [
0.176458,
0.218208,
0.262861,
0.30504,
-0.31638,
-0.554099,
-0.133369,
0.04128
],
"bond_order_sums": [
5.247837,
5.012772,
4.984203,
4.940731,
4.5714,
4.699912,
5.282484,
5.589469
],
"spin_moments": [
-0.095969,
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 14:56:49.969709+00:00",
"license": null
} | 4 | [
"Cl",
"Cs",
"H"
] | 3 | {
"Cs": 2,
"H": 1,
"Cl": 1
} | {
"Cs": 2,
"H": 1,
"Cl": 1
} | Cs2HCl | ABC2 | Cl-Cs-H | 172.25761 | 2.913858 | 43.064403 | {
"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": [
[
10.130346074,
0,
0
],
[
4.7834878301,
4.9375419633,
0
],
[
2.7738305495,
-2.0842809869,
3.4438429357
... | -64.295221 | [
[
-0.16046874,
-0.01376375,
-0.13993639
],
[
-0.03986327,
-0.04455016,
0.00051434
],
[
-0.00949363,
-0.01049905,
0.05324048
],
[
0.20982564,
0.06881295,
0.08618157
]
] | [
-7.74443518,
-6.44833303,
-4.96399175,
-4.17331925,
-2.00188193,
4.26706361
] | matpes-20240214_1096437_1 | 3.2403 | r2SCAN | null | -2.422627 | [
0.2133585025,
0.0597834559,
0.055089997,
0.23704279
] | [
8.162646,
8.178305,
1.793651,
7.865398
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-1096437",
"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"
} | [
0.482269,
0.426264,
-0.322044,
-0.586489
] | {
"partial_charges": [
0.824913,
0.802176,
-0.797405,
-0.829684
],
"bond_order_sums": [
0.818346,
0.765975,
0.557624,
0.894105
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
0.040103,
-0.002721,
0.008517
],
[
0.029891,
... |
{
"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 14:56:55.188201+00:00",
"license": null
} | 4 | [
"Ca",
"Fe",
"O"
] | 3 | {
"Ca": 1,
"Fe": 1,
"O": 2
} | {
"Ca": 1,
"Fe": 1,
"O": 2
} | CaFeO2 | ABC2 | Ca-Fe-O | 59.289094 | 3.582769 | 14.822274 | {
"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": [
[
3.3471848176,
0,
0
],
[
1.6363643806,
2.9904463919,
0
],
[
0.4658495859,
0.2022721486,
5.9232368728
... | -41.070313 | [
[
-0.75501754,
0.19849321,
0.15529277
],
[
-0.09624022,
-0.55577422,
-0.4237014
],
[
0.58716736,
0.21262886,
0.77404316
],
[
0.2640904,
0.14465215,
-0.50563452
]
] | [
10.63147084,
-32.06185394,
-75.59028356,
26.73877721,
-35.49452603,
-3.66610294
] | matpes-20240214_19842_11 | 0 | r2SCAN | null | -4.978277 | [
0.795969148,
0.7054573268,
0.9945447975,
0.5885017007
] | [
8.499775,
12.693916,
7.41262,
7.393689
] | [
0.027562,
3.638698,
0.124777,
0.228857
] | {
"original_mp_id": "mp-19842",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 56,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.798887,
0.648739,
-0.834047,
-0.613579
] | {
"partial_charges": [
1.32228,
1.032324,
-1.202843,
-1.151761
],
"bond_order_sums": [
1.673204,
2.564254,
1.980725,
2.056245
],
"spin_moments": [
0.028716,
3.69405,
0.101415,
0.195714
],
"dipoles": [
[
0.017277,
0.00281,
-0.056203
... |
{
"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 14:57:06.680414+00:00",
"license": null
} | 4 | [
"Si",
"Tl"
] | 2 | {
"Tl": 3,
"Si": 1
} | {
"Tl": 3,
"Si": 1
} | Tl3Si | AB3 | Si-Tl | 168.086591 | 6.334809 | 42.021648 | {
"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": [
[
4.2083736688,
0,
0
],
[
-1.6729915452,
6.7089661773,
0
],
[
-0.5175982388,
2.7174250784,
5.9533740885
... | -165.562627 | [
[
0.09152216,
0.9102638,
0.04584175
],
[
-0.0456239,
-0.76445981,
0.83474107
],
[
-0.37251467,
-0.28456253,
-0.35510951
],
[
0.32661641,
0.13875854,
-0.52547331
]
] | [
7.17672056,
0.5601824,
-1.20653677,
-10.42680638,
3.09685785,
2.39993523
] | matpes-20240214_1187550_7 | 0 | r2SCAN | null | -2.041635 | [
0.9160010685,
1.1328163996,
0.5880865386,
0.6340776066
] | [
12.925422,
12.898123,
13.006685,
4.16977
] | [
0.021129,
0.011679,
0.084556,
0.151467
] | {
"original_mp_id": "mp-1187550",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 337,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.146064,
0.123272,
0.116073,
-0.385409
] | {
"partial_charges": [
0.163904,
0.113053,
0.103815,
-0.380772
],
"bond_order_sums": [
1.958687,
1.861366,
2.544842,
3.958086
],
"spin_moments": [
0.018934,
0.012897,
0.077761,
0.159239
],
"dipoles": [
[
-0.020645,
-0.228781,
-0.031013
... |
{
"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 14:56:15.855797+00:00",
"license": null
} | 3 | [
"Fe",
"Te",
"Zr"
] | 3 | {
"Zr": 1,
"Fe": 1,
"Te": 1
} | {
"Zr": 1,
"Fe": 1,
"Te": 1
} | ZrFeTe | ABC | Fe-Te-Zr | 57.387175 | 7.947744 | 19.129058 | {
"crystal_system": "Cubic",
"symbol": "F-43m",
"number": 216,
"point_group": "-43m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.329555,
0,
0
],
[
2.164778,
3.749505,
0
],
[
2.164778,
1.249835,
3.535067
]
],
"pbc": [... | -63.907154 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-44.97738988,
-44.97739907,
-44.97739359,
0,
-0.00000424,
-0.000006
] | matpes-20240214_961649_0 | 1.3344 | r2SCAN | null | -4.773194 | [
0,
0,
0
] | [
10.616722,
14.652853,
6.730425
] | [
0.000056,
-0.000069,
0.000013
] | {
"original_mp_id": "mp-961649",
"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"
} | [
0.422343,
-0.199203,
-0.223139
] | {
"partial_charges": [
1.05665,
-0.83103,
-0.225619
],
"bond_order_sums": [
3.57118,
4.56353,
4.608319
],
"spin_moments": [
0.000063,
-0.00007,
0.000008
],
"dipoles": [
[
0.000042,
-0.000025,
-0.000071
],
[
0.000025,
0.000026,
... |
{
"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 14:56:26.897250+00:00",
"license": null
} | 4 | [
"Ac",
"Li",
"Tl"
] | 3 | {
"Li": 1,
"Ac": 2,
"Tl": 1
} | {
"Li": 1,
"Ac": 2,
"Tl": 1
} | LiAc2Tl | ABC2 | Ac-Li-Tl | 144.280489 | 7.657286 | 36.070122 | {
"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": [
[
4.6177799161,
0,
0
],
[
-2.259923172,
3.4110528071,
0
],
[
-0.0734226716,
-0.5175663006,
9.1597987384
... | -192.802132 | [
[
-0.17709665,
0.0124616,
-0.2358182
],
[
0.38677562,
-0.00750668,
-0.27373357
],
[
-0.19522241,
-0.21390329,
0.50674082
],
[
-0.01445657,
0.20894837,
0.00281095
]
] | [
-8.84133877,
-7.79098621,
7.07185503,
2.18203567,
3.3374584,
-4.81824668
] | matpes-20240214_1185293_8 | 0 | r2SCAN | null | -2.689443 | [
0.2951757754,
0.4739006202,
0.5836545772,
0.20946674
] | [
2.163336,
11.005497,
10.397361,
14.433805
] | [
0.000001,
0.007735,
0.007414,
0
] | {
"original_mp_id": "mp-1185293",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 248,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.064515,
0.057932,
0.124099,
-0.246547
] | {
"partial_charges": [
0.622721,
-0.115431,
0.427714,
-0.935004
],
"bond_order_sums": [
0.778825,
3.288308,
3.228163,
2.801352
],
"spin_moments": [
-0.000046,
0.007835,
0.007506,
-0.000145
],
"dipoles": [
[
0.014981,
-0.003757,
-0.05956... |
{
"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 14:57:15.775083+00:00",
"license": null
} | 6 | [
"Cd",
"Li",
"Mg",
"P"
] | 4 | {
"Li": 2,
"Mg": 1,
"Cd": 1,
"P": 2
} | {
"Li": 2,
"Mg": 1,
"Cd": 1,
"P": 2
} | Li2MgCdP2 | ABC2D2 | Cd-Li-Mg-P | 101.202807 | 3.487454 | 16.867134 | {
"crystal_system": "Tetragonal",
"symbol": "P-4m2",
"number": 115,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.945588,
-2.945588,
0
],
[
0,
0,
-5.832014
],
[
2.945588,
-2.945588,
0
]
],
"pbc": [
... | -49.079186 | [
[
0,
0,
0.04801961
],
[
0,
0,
-0.04801961
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-12.38617698,
-12.38617698,
-13.44559186,
0,
0,
0
] | mp-1222665 | 0 | r2SCAN | -0.338893 | -2.476259 | [
0.04801961,
0.04801961,
0,
0,
0,
0
] | [
2.165754,
2.165754,
6.438053,
11.550921,
6.996389,
6.683132
] | [
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1222665",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.206953,
0.206953,
0.412184,
0.45271,
-0.635888,
-0.642911
] | {
"partial_charges": [
0.728536,
0.728536,
1.09584,
0.537565,
-1.652471,
-1.438005
],
"bond_order_sums": [
0.67957,
0.67957,
1.416769,
2.565662,
2.624839,
2.734263
],
"spin_moments": [
0,
0,
0,
0,
0,
0
],
"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 14:56:55.730309+00:00",
"license": null
} | 4 | [
"Cl",
"Os"
] | 2 | {
"Os": 3,
"Cl": 1
} | {
"Os": 3,
"Cl": 1
} | Os3Cl | AB3 | Cl-Os | 94.15555 | 10.690014 | 23.538888 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
17.2290609599,
0,
0
],
[
-7.0026927713,
2.1541323077,
0
],
[
7.2129852034,
-1.3906047087,
2.5369502076
... | -158.701198 | [
[
0.94523878,
1.49860945,
1.56639692
],
[
-1.18599771,
-1.84210318,
-1.64243159
],
[
0.45646502,
0.17470437,
-0.13909553
],
[
-0.21570609,
0.16878937,
0.21513019
]
] | [
-133.50855485,
-110.07986905,
-60.74362641,
77.09082263,
-25.95899661,
-110.24512405
] | matpes-20240214_1186356_96 | 0 | r2SCAN | null | -4.757045 | [
2.3649325457,
2.7381592762,
0.5081628655,
0.3482814485
] | null | null | {
"original_mp_id": "mp-1186356",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 438,
"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 14:56:44.511225+00:00",
"license": null
} | 3 | [
"Cu",
"O"
] | 2 | {
"Cu": 1,
"O": 2
} | {
"Cu": 1,
"O": 2
} | CuO2 | AB2 | Cu-O | 36.495005 | 4.347331 | 12.165002 | {
"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": [
[
5.7028158529,
0,
0
],
[
-0.0237026282,
2.6993608521,
0
],
[
-0.032606327,
-0.1157328699,
2.3707356875
... | -20.996895 | [
[
-0.01610478,
-0.00400008,
-0.00962807
],
[
-0.62131523,
-0.03780307,
-0.62734699
],
[
0.63742001,
0.04180315,
0.63697506
]
] | [
8.54455812,
-39.54937421,
28.84488085,
-11.23361122,
29.65114301,
-4.74384164
] | matpes-20240214_614565_1 | 0 | r2SCAN | null | -2.530526 | [
0.0191850022,
0.883756716,
0.9021025438
] | [
16.705603,
6.102237,
6.19216
] | [
0.024014,
0.477995,
0.437698
] | {
"original_mp_id": "mp-614565",
"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"
} | [
0.170139,
-0.070814,
-0.099325
] | {
"partial_charges": [
0.125995,
-0.058231,
-0.067764
],
"bond_order_sums": [
2.257237,
2.231855,
2.369097
],
"spin_moments": [
0.036201,
0.472491,
0.431016
],
"dipoles": [
[
-0.016498,
0.00687,
0.004545
],
[
0.135815,
-0.009011... |
{
"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 14:57:44.745050+00:00",
"license": null
} | 14 | [
"O",
"Tl"
] | 2 | {
"Tl": 8,
"O": 6
} | {
"Tl": 4,
"O": 3
} | Tl4O3 | A3B4 | O-Tl | 283.472541 | 10.140303 | 20.248039 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5029154,
0,
0
],
[
0,
7.30697249,
-2.57288602
],
[
0,
0.02862743,
11.06492348
]
],
"pbc... | -471.636564 | [
[
0,
-0.00921572,
0.0025476
],
[
0,
0.00921572,
-0.0025476
],
[
0,
-0.01310093,
0.007193
],
[
0,
0.01310093,
-0.007193
],
[
0,
-0.00177432,
-0.00057191
],
[
0,
0.00177432,
0.00057191
],
[
0,
-0.00345648,
0.00... | [
-0.12104225,
0.35967055,
0.10139952,
-0.07526069,
0,
0
] | mp-27684 | 1.3375 | r2SCAN | -0.746951 | -3.109525 | [
0.0095613681,
0.0095613681,
0.0149456889,
0.0149456889,
0.0018642136,
0.0018642136,
0.0086862225,
0.0086862225,
0.005312382,
0.005312382,
0.0086059838,
0.0086059838,
0.0050538082,
0.0050538082
] | [
11.475946,
11.475946,
12.343747,
12.343747,
12.367501,
12.367501,
12.374406,
12.374406,
7.133558,
7.133558,
7.176464,
7.176464,
7.128379,
7.128379
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.000001,
-0.000001,
0,
0
] | {
"original_mp_id": "mp-27684",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.60354,
0.60354,
0.311088,
0.311088,
0.280892,
0.280892,
0.278245,
0.278245,
-0.492265,
-0.492265,
-0.499874,
-0.499874,
-0.481627,
-0.481627
] | {
"partial_charges": [
1.293092,
1.293092,
0.494428,
0.494428,
0.401538,
0.401538,
0.380081,
0.380081,
-0.873486,
-0.873486,
-0.792924,
-0.792924,
-0.902729,
-0.902729
],
"bond_order_sums": [
2.796666,
2.796666,
1.883893,
1.883893,
1.9263... |
{
"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 14:57:37.074645+00:00",
"license": null
} | 16 | [
"C",
"Fe",
"V"
] | 3 | {
"V": 1,
"Fe": 11,
"C": 4
} | {
"V": 1,
"Fe": 11,
"C": 4
} | VFe11C4 | AB4C11 | C-Fe-V | 168.122403 | 7.045035 | 10.50765 | {
"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": [
[
4.8765746971,
0,
0
],
[
1.0195659206,
4.5006163057,
0
],
[
1.8282304571,
0.9662812535,
7.6601754573
... | -203.921658 | [
[
1.30067166,
0.01343234,
-0.25850281
],
[
0.11810519,
-0.72005627,
-0.87045181
],
[
-0.64956779,
0.68019195,
0.42203732
],
[
0.57236294,
-0.07386135,
1.08488495
],
[
0.66572181,
1.4001778,
-1.46702837
],
[
0.71756267,
-0.101525... | [
21.54714708,
46.01403409,
57.39629796,
-23.23677886,
13.73123742,
30.63598835
] | matpes-20240214_995285_10 | 0 | r2SCAN | null | -4.860786 | [
1.3261790594,
1.1358328316,
1.030880644,
1.2288328564,
2.1344450422,
0.7458901727,
0.851950273,
1.57504708,
0.4490943705,
1.0164358871,
1.2625528168,
1.5287100745,
1.1217864188,
1.2454586407,
1.5056634424,
1.0227143851
] | [
10.052717,
13.875171,
13.564589,
13.760208,
13.827153,
13.517526,
13.895806,
13.606262,
13.566496,
13.75295,
13.945883,
13.609935,
5.071076,
4.984629,
4.906805,
5.062791
] | [
-1.890613,
2.424127,
2.510651,
2.593782,
2.017007,
2.848343,
2.238179,
2.763727,
2.805057,
2.465104,
2.184463,
2.602533,
-0.077079,
-0.132255,
-0.173024,
-0.14964
] | {
"original_mp_id": "mp-995285",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"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 14:56:33.116727+00:00",
"license": null
} | 2 | [
"Mo",
"Zr"
] | 2 | {
"Zr": 1,
"Mo": 1
} | {
"Zr": 1,
"Mo": 1
} | ZrMo | AB | Mo-Zr | 42.968146 | 7.233106 | 21.484073 | {
"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": [
[
3.1464614105,
0,
0
],
[
0.5747951861,
2.9533930449,
0
],
[
0.1542234464,
1.1215756556,
4.6238416644
... | -47.686463 | [
[
0.0970607,
-0.10063481,
0.00119031
],
[
-0.0970607,
0.10063481,
-0.00119031
]
] | [
-96.40643186,
-169.06775848,
-118.57418908,
49.04099205,
-3.24228247,
28.82918879
] | matpes-20240214_1215206_20 | 0 | r2SCAN | null | -5.281848 | [
0.1398197458,
0.1398197458
] | [
11.162729,
12.837271
] | [
-0.000006,
-0.000044
] | {
"original_mp_id": "mp-1215206",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 288,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.037654,
-0.037654
] | {
"partial_charges": [
0.424426,
-0.424426
],
"bond_order_sums": [
4.167499,
4.624465
],
"spin_moments": [
-0.000006,
-0.000044
],
"dipoles": [
[
0.004356,
0.004945,
0.009277
],
[
-0.005676,
-0.001446,
-0.029221
]
],
"rsquared... |
{
"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 14:56:43.551397+00:00",
"license": null
} | 12 | [
"Au",
"Na",
"O",
"Rb"
] | 4 | {
"Rb": 2,
"Na": 4,
"Au": 2,
"O": 4
} | {
"Rb": 1,
"Na": 2,
"Au": 1,
"O": 2
} | RbNa2AuO2 | ABC2D2 | Au-Na-O-Rb | 247.916495 | 4.828072 | 20.659708 | {
"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": [
[
4.2115415217,
0,
0
],
[
-0.0091234734,
5.752803082,
0
],
[
-0.0237958019,
-0.0238337993,
10.2325724255
... | -180.381132 | [
[
0.24894014,
0.14050957,
-0.07524645
],
[
0.06243115,
0.26978762,
0.31854364
],
[
-0.76842524,
-0.46886928,
-0.2178604
],
[
-0.41661345,
-0.19927485,
0.13397372
],
[
-0.31364965,
0.24663021,
0.08776433
],
[
0.19073592,
0.067599... | [
-25.80236573,
-50.60692384,
-40.86976571,
-7.71380648,
-3.43912925,
3.92942082
] | matpes-20240214_555018_0 | 2.0602 | r2SCAN | null | -3.074362 | [
0.2955945886,
0.4220818155,
0.9261635412,
0.4808598447,
0.4085402563,
0.5489090618,
0.5826742968,
1.9360478417,
0.8350817493,
0.9824730043,
0.5519589888,
1.096641945
] | [
8.208323,
8.207316,
6.142349,
6.144238,
6.140518,
6.135973,
10.966216,
10.988289,
7.266812,
7.25535,
7.263162,
7.281453
] | [
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000002,
-0.000001,
-0.000003,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-555018",
"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"
} | [
0.424248,
0.422326,
0.58895,
0.566965,
0.495186,
0.47758,
0.226104,
0.218567,
-0.875819,
-0.808204,
-0.830059,
-0.905844
] | {
"partial_charges": [
0.753077,
0.76715,
0.833718,
0.829856,
0.82079,
0.802461,
-0.081462,
-0.113228,
-1.163762,
-1.118596,
-1.150742,
-1.179263
],
"bond_order_sums": [
0.974301,
1.009762,
0.636256,
0.647146,
0.631402,
0.58329,
2.980568,... |
{
"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 14:56:42.335915+00:00",
"license": null
} | 2 | [
"Ge",
"Sc"
] | 2 | {
"Sc": 1,
"Ge": 1
} | {
"Sc": 1,
"Ge": 1
} | ScGe | AB | Ge-Sc | 41.166508 | 4.743482 | 20.583254 | {
"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": [
[
6.8835840345,
0,
0
],
[
3.9551904452,
1.7887695867,
0
],
[
2.4897342786,
-0.6224640181,
3.3432973995
... | -26.655458 | [
[
0.12023309,
-0.20723183,
0.27280118
],
[
-0.12023309,
0.20723183,
-0.27280118
]
] | [
-10.78567458,
-18.37572862,
-15.56748285,
-18.06961118,
-10.77903748,
-3.44122245
] | matpes-20240214_1009753_16 | 0 | r2SCAN | null | -4.639115 | [
0.3630723221,
0.3630723221
] | [
9.478815,
15.521185
] | [
-0.000001,
0.000002
] | {
"original_mp_id": "mp-1009753",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 173,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.495822,
-0.495822
] | {
"partial_charges": [
1.245718,
-1.245718
],
"bond_order_sums": [
2.467288,
3.373412
],
"spin_moments": [
-0.000001,
0.000002
],
"dipoles": [
[
-0.00009,
0.00248,
-0.002328
],
[
-0.004008,
0.013064,
-0.011168
]
],
"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 14:56:58.210220+00:00",
"license": null
} | 4 | [
"Ca",
"La",
"Rh"
] | 3 | {
"Ca": 1,
"La": 1,
"Rh": 2
} | {
"Ca": 1,
"La": 1,
"Rh": 2
} | CaLaRh2 | ABC2 | Ca-La-Rh | 1,037.733572 | 0.615732 | 259.433393 | {
"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": [
[
11.623157,
0,
0
],
[
0.994033,
11.580574,
0
],
[
-5.27552,
-6.915836,
7.709597
]
],
"pbc"... | -80.326668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.23220632,
0.25299193,
0.41812977
],
[
0.23220632,
-0.25299193,
-0.41812977
]
] | [
-0.82720833,
-0.97257409,
-2.5706185,
-1.52584718,
1.40048484,
0.84676104
] | matpes-20240214_1095715_0 | 0 | r2SCAN | null | -3.246252 | [
0,
0,
0.5410704171,
0.5410704171
] | [
8.756541,
9.848698,
16.19738,
16.197381
] | [
0.068886,
0.012569,
0.209271,
0.209271
] | {
"original_mp_id": "mp-1095715",
"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"
} | [
0.401039,
0.358931,
-0.379981,
-0.379989
] | {
"partial_charges": [
1.063619,
1.336839,
-1.20023,
-1.200228
],
"bond_order_sums": [
1.65303,
4.21288,
2.955052,
2.955058
],
"spin_moments": [
0.125893,
0.019293,
0.177345,
0.177346
],
"dipoles": [
[
-0.000002,
0.000002,
-0.000004
... |
{
"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 14:57:16.091548+00:00",
"license": null
} | 40 | [
"O",
"Si",
"Th"
] | 3 | {
"Th": 8,
"Si": 8,
"O": 24
} | {
"Th": 1,
"Si": 1,
"O": 3
} | ThSiO3 | ABC3 | O-Si-Th | 606.022741 | 6.754178 | 15.150569 | {
"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": [
[
7.8362431555,
0,
0
],
[
0.923955758,
8.1951927515,
0
],
[
1.3598492935,
-0.8290217232,
9.4367368577
... | -906.781022 | [
[
-0.71013796,
-0.0161225,
1.63184339
],
[
1.21352867,
-1.36930353,
-1.00432421
],
[
-0.61153988,
0.30591979,
-0.47997671
],
[
0.53481141,
0.95170283,
-0.71519313
],
[
0.8406202,
0.30894122,
-0.68539867
],
[
-0.32510106,
-1.8913... | [
46.59089187,
35.37697546,
-7.59821206,
36.11666463,
25.47721027,
-22.98803615
] | matpes-20240214_1187425_39 | 0.1038 | r2SCAN | null | -6.470582 | [
1.7797383815,
2.0871777857,
0.8354313765,
1.3050910827,
1.1277669683,
3.062152508,
0.7861742826,
1.2113058158,
3.0425398647,
3.0651275576,
1.9215063311,
1.2434193549,
1.1320805279,
2.5837878793,
1.6288481422,
1.6445533014,
0.7599902466,
1.4550055212,
1.0491217317,
0.7048266844,... | [
9.270838,
9.887637,
9.439083,
9.393365,
9.726203,
9.676081,
9.303408,
9.413162,
2.016445,
2.423659,
3.17835,
1.08122,
0.831589,
3.482888,
0.811617,
1.956386,
7.495869,
7.44339,
7.521783,
7.530896,
7.495969,
7.549886,
7.490813,
7.508402,
7.470132,
7.504847,
7.49648... | [
0.023074,
0.245003,
0.205076,
0.14222,
0.190801,
0.348682,
0.139877,
0.068917,
-0.02283,
0.019235,
0.060474,
0.085004,
0.000292,
0.076616,
0.00166,
-0.015347,
0.006923,
0.037664,
0.057238,
0.015554,
0.007392,
0.009335,
0.032828,
0.013511,
0.009815,
0.068979,
0.006... | {
"original_mp_id": "mp-1187425",
"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"
} | 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 14:56:29.305778+00:00",
"license": null
} | 4 | [
"C",
"N"
] | 2 | {
"C": 3,
"N": 1
} | {
"C": 3,
"N": 1
} | C3N | AB3 | C-N | 40.537458 | 2.049743 | 10.134365 | {
"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": [
[
3.3177112289,
0,
0
],
[
-0.7275374167,
10.0130287413,
0
],
[
-1.0514155449,
-2.7826871964,
1.2202602575... | -26.091699 | [
[
-2.62532996,
9.71795196,
-0.15447034
],
[
3.03356642,
-9.74888281,
0.13762643
],
[
-2.39619419,
-0.73716264,
-1.66157851
],
[
1.98795773,
0.76809349,
1.67842242
]
] | [
659.93262809,
555.8052878,
-4.72975518,
42.88638417,
69.72774811,
-217.56730734
] | matpes-20240214_1014311_53 | 0 | r2SCAN | null | -3.637469 | [
10.0675125419,
10.2108854808,
3.0076566458,
2.7127560461
] | [
3.880179,
3.634695,
3.258879,
6.226247
] | [
0.000028,
0.000038,
0.000052,
0.000022
] | {
"original_mp_id": "mp-1014311",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 843,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.082832,
0.072077,
0.113827,
-0.268737
] | {
"partial_charges": [
0.0171,
-0.024269,
0.065006,
-0.057837
],
"bond_order_sums": [
3.841302,
3.800251,
4.084958,
3.843339
],
"spin_moments": [
0.000027,
0.000039,
0.000055,
0.00002
],
"dipoles": [
[
-0.086704,
-0.077365,
-0.0409
... |
{
"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 14:57:39.435403+00:00",
"license": null
} | 11 | [
"Ba",
"Co",
"Mg",
"O",
"W"
] | 5 | {
"Ba": 2,
"Mg": 1,
"Co": 1,
"W": 1,
"O": 6
} | {
"Ba": 2,
"Mg": 1,
"Co": 1,
"W": 1,
"O": 6
} | Ba2MgCoWO6 | ABCD2E6 | Ba-Co-Mg-O-W | 169.607891 | 6.243656 | 15.418899 | {
"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": [
[
5.43664909,
0.23512033,
3.5131304
],
[
2.05256953,
5.10394613,
3.47952153
],
[
0.31001559,
0.17532327,
... | -185.741239 | [
[
0.02021673,
-0.02106849,
-0.01781679
],
[
-0.04047609,
0.0355421,
0.04542258
],
[
0.13318515,
0.04505878,
0.121317
],
[
0.01458201,
0.09838215,
0.17291121
],
[
-0.09610958,
0.27605677,
0.38425854
],
[
0.31450707,
-0.4209441,
... | [
-66.03743106,
-69.43560739,
-65.03782462,
-3.75950054,
10.23917868,
6.58174639
] | mp-2218102 | 0.4584 | r2SCAN | -2.322958 | -5.54602 | [
0.0342057809,
0.0704610922,
0.185705122,
0.1994742314,
0.4828032904,
0.734581805,
0.5156991686,
0.6901926796,
0.5223675638,
0.6893310376,
0.7285759768
] | [
8.449153,
8.415816,
6.330728,
8.441689,
11.324023,
7.231054,
7.432495,
7.280674,
7.432247,
7.280652,
7.38147
] | [
0.019142,
0.013563,
0.034389,
-1.821861,
0.785752,
-0.075593,
0.06406,
-0.040564,
0.064063,
-0.040438,
-0.002515
] | {
"original_mp_id": "mp-2218102",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.807616,
0.803513,
0.686067,
0.426429,
1.485511,
-0.625298,
-0.760304,
-0.684332,
-0.759788,
-0.683901,
-0.695514
] | {
"partial_charges": [
1.432633,
1.498116,
1.320915,
0.34441,
2.353334,
-1.004996,
-1.279368,
-1.116207,
-1.278003,
-1.116267,
-1.154568
],
"bond_order_sums": [
1.847153,
1.683695,
1.594061,
3.23352,
4.247095,
2.258256,
1.917043,
2.313964... |
{
"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 14:57:07.015440+00:00",
"license": null
} | 5 | [
"B",
"Fe",
"Y"
] | 3 | {
"Y": 1,
"Fe": 2,
"B": 2
} | {
"Y": 1,
"Fe": 2,
"B": 2
} | Y(FeB)2 | AB2C2 | B-Fe-Y | 60.898359 | 6.0593 | 12.179672 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3649754,
-1e-8,
-1.17076939
],
[
-0.40734309,
3.34022956,
-1.17076937
],
[
-0.00082336,
-0.00092929,
... | -65.435726 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00279597,
-0.00315765,
-0.00803606
],
[
0.00279597,
0.00315765,
0.00803606
]
] | [
-0.5823165,
-0.54578923,
0.38052696,
0.43044233,
0.38113846,
0.14976284
] | mp-12077 | 0 | r2SCAN | -0.321307 | -5.482424 | [
0,
0,
0,
0.0090755971,
0.0090755971
] | [
9.230132,
13.992652,
13.992779,
3.881346,
3.903091
] | [
-0.034044,
1.231606,
1.231606,
-0.149578,
-0.148121
] | {
"original_mp_id": "mp-12077",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.737901,
0.546769,
0.546769,
-0.91572,
-0.91572
] | {
"partial_charges": [
1.40048,
0.100098,
0.100098,
-0.800338,
-0.800338
],
"bond_order_sums": [
2.463393,
4.856759,
4.856759,
4.16537,
4.16537
],
"spin_moments": [
-0.060447,
1.197728,
1.197728,
-0.10177,
-0.10177
],
"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 14:56:22.920412+00:00",
"license": null
} | 4 | [
"Cd",
"Cu",
"Ti"
] | 3 | {
"Ti": 1,
"Cd": 1,
"Cu": 2
} | {
"Ti": 1,
"Cd": 1,
"Cu": 2
} | TiCdCu2 | ABC2 | Cd-Cu-Ti | 68.078608 | 7.009384 | 17.019652 | {
"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": [
[
2.934347565,
0,
0
],
[
-0.6570482983,
22.3589200414,
0
],
[
-0.6751242183,
2.0627479982,
1.0376437906
... | -52.86772 | [
[
0.06077286,
0.16680073,
-0.46787339
],
[
-0.03041514,
0.05013361,
0.11716555
],
[
0.22810004,
0.04822327,
0.24674602
],
[
-0.25845776,
-0.26515761,
0.10396183
]
] | [
-26.31881876,
83.47944157,
-29.44216239,
104.13015143,
-21.04179737,
-92.90731368
] | matpes-20240214_1096358_21 | 0 | r2SCAN | null | -3.000941 | [
0.5004211557,
0.1310199439,
0.339468276,
0.3845998361
] | [
9.302697,
11.976783,
17.391639,
17.328882
] | [
0.000829,
-0.000015,
0.000042,
0.00002
] | {
"original_mp_id": "mp-1096358",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 518,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.03446,
0.028102,
-0.032819,
-0.029743
] | {
"partial_charges": [
0.271458,
0.088563,
-0.18462,
-0.175401
],
"bond_order_sums": [
3.775841,
3.453608,
2.940193,
2.811602
],
"spin_moments": [
0.000856,
-0.000018,
0.000028,
0.00001
],
"dipoles": [
[
0.007213,
0.004748,
-0.007715
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.