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 14:57:31.786206+00:00",
"license": null
} | 35 | [
"B",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 5,
"Mn": 6,
"B": 6,
"O": 18
} | {
"Li": 5,
"Mn": 6,
"B": 6,
"O": 18
} | Li5Mn6(BO3)6 | A5B6C6D18 | B-Li-Mn-O | 380.696803 | 3.128262 | 10.877052 | {
"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": [
[
5.942569,
0,
0
],
[
-1.78872,
8.096111,
0
],
[
-2.00228,
-3.949593,
7.91277
]
],
"pbc": [... | -334.157083 | [
[
-0.02905242,
-0.00084878,
-0.02336418
],
[
-0.03887487,
0.04623747,
-0.08290775
],
[
0.0433323,
0.01648366,
-0.01000816
],
[
0.0427164,
0.06365832,
0.0487292
],
[
-0.0383591,
-0.05913629,
-0.02552201
],
[
0.00853638,
-0.091091... | [
-58.28263459,
-59.06359359,
-62.22181452,
-1.70202057,
2.50774261,
-3.97822531
] | mp-781617 | 0 | r2SCAN | -2.365856 | -5.586945 | [
0.037291399,
0.1025809639,
0.0474295534,
0.090838359,
0.0749659546,
0.0960690229,
0.0554322333,
0.0781508474,
0.1673766067,
0.0266085903,
0.0567622897,
0.0932401383,
0.1912541994,
0.3201883018,
0.1103775902,
0.1723881335,
0.5268623189,
0.1563885478,
0.1922400052,
0.3223848126,
... | [
2.098928,
2.096725,
2.100209,
2.094976,
2.097195,
11.44695,
11.480384,
11.339542,
11.437348,
11.452521,
11.458272,
0.618675,
0.618877,
0.618575,
0.62342,
0.61819,
0.620728,
7.604942,
7.48497,
7.52935,
7.606359,
7.541164,
7.580411,
7.569423,
7.569686,
7.537489,
7.5... | [
0.000441,
0.000456,
0.000484,
0.000416,
0.000547,
4.578079,
4.614905,
4.270346,
4.52898,
4.576566,
4.5658,
0.011429,
0.011262,
0.0102,
0.010398,
0.009295,
0.012002,
0.083926,
0.072088,
0.131229,
0.082839,
0.095917,
0.119897,
0.11602,
0.119215,
0.075565,
0.090542,
... | {
"original_mp_id": "mp-781617",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.532955,
0.526115,
0.546166,
0.526077,
0.531837,
0.761078,
0.741781,
0.820209,
0.759225,
0.75388,
0.747985,
0.079251,
0.07455,
0.080837,
0.060981,
0.071551,
0.080467,
-0.492873,
-0.346147,
-0.363673,
-0.472353,
-0.418091,
-0.423043,
-0.410564,
-0.441572,
-0.436897,... | {
"partial_charges": [
0.837236,
0.841876,
0.838295,
0.841616,
0.840718,
1.221867,
1.175154,
1.312294,
1.217647,
1.214163,
1.188263,
1.123653,
1.112619,
1.11348,
1.091475,
1.118514,
1.111485,
-1.088641,
-0.908521,
-0.919655,
-1.065881... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:08.060644+00:00",
"license": null
} | 8 | [
"Ca",
"F",
"Zr"
] | 3 | {
"Ca": 1,
"Zr": 1,
"F": 6
} | {
"Ca": 1,
"Zr": 1,
"F": 6
} | CaZrF6 | ABC6 | Ca-F-Zr | 116.416365 | 3.498801 | 14.552046 | {
"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": [
[
5.6395433784,
0,
0
],
[
1.4974620887,
7.4935175308,
0
],
[
2.4705063823,
0.4820242569,
2.7547637973
... | -79.510853 | [
[
-0.42557334,
-0.19364265,
0.25603831
],
[
-0.03370063,
0.32997976,
0.11602859
],
[
-0.11403678,
-0.24134105,
0.41013616
],
[
0.15219713,
0.0238378,
0.38637809
],
[
0.39088063,
0.04484345,
0.00683509
],
[
-0.09044263,
-0.361573... | [
-13.37014201,
-21.33382824,
-18.86290339,
-1.12696079,
-10.67991156,
10.3257949
] | matpes-20240214_1025456_0 | 5.3331 | r2SCAN | null | -5.547495 | [
0.5330720025,
0.3514043372,
0.4893480963,
0.4159570116,
0.3935039013,
0.3727755511,
0.8098203407,
0.7273361645
] | [
8.294314,
9.079249,
7.750877,
7.780684,
7.762839,
7.76954,
7.749191,
7.813307
] | [
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1025456",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 270,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.932503,
1.692549,
-0.416578,
-0.438595,
-0.424498,
-0.407505,
-0.403312,
-0.534565
] | {
"partial_charges": [
1.573509,
2.654736,
-0.678834,
-0.712632,
-0.681968,
-0.71044,
-0.706473,
-0.737898
],
"bond_order_sums": [
1.182221,
2.45127,
1.132417,
1.043243,
0.934579,
1.059636,
1.099361,
0.859145
],
"spin_moments": [
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 14:56:10.032661+00:00",
"license": null
} | 3 | [
"Si",
"W"
] | 2 | {
"Si": 2,
"W": 1
} | {
"Si": 2,
"W": 1
} | Si2W | AB2 | Si-W | 45.823062 | 8.697534 | 15.274354 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5956271551,
0,
0
],
[
1.5998014927,
3.5579893084,
0
],
[
-0.7746593954,
-0.2096023975,
3.5818287361
... | -66.339561 | [
[
-0.60175226,
0.18043309,
0.14646177
],
[
0.619829,
-0.21081982,
-0.1375125
],
[
-0.01807675,
0.03038673,
-0.00894927
]
] | [
64.14037876,
97.46328654,
-90.18950621,
-135.70241833,
36.0416095,
-132.75083939
] | matpes-20240214_1620_126 | 0 | r2SCAN | null | -4.903249 | [
0.6450681611,
0.6689863029,
0.0364720672
] | [
4.124652,
4.086288,
13.78906
] | [
0.000005,
0.000005,
0.000053
] | {
"original_mp_id": "mp-1620",
"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"
} | [
-0.455929,
-0.475356,
0.931285
] | {
"partial_charges": [
-0.161821,
-0.184754,
0.346574
],
"bond_order_sums": [
4.561953,
4.619179,
5.060439
],
"spin_moments": [
0.000005,
0.000005,
0.000053
],
"dipoles": [
[
0.05325,
0.050436,
-0.078241
],
[
-0.05556,
-0.046523... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:22.747010+00:00",
"license": null
} | 4 | [
"Ru",
"Sc",
"Zr"
] | 3 | {
"Zr": 1,
"Sc": 1,
"Ru": 2
} | {
"Zr": 1,
"Sc": 1,
"Ru": 2
} | ZrScRu2 | ABC2 | Ru-Sc-Zr | 139.639614 | 4.023167 | 34.909903 | {
"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": [
[
5.8948825467,
0,
0
],
[
3.1627830246,
6.0129257705,
0
],
[
0.1069607068,
-1.2749126004,
3.9395592785
... | -80.286421 | [
[
0.9478041,
-0.31866035,
-0.20420263
],
[
0.78515594,
0.09955039,
-0.00573795
],
[
-1.11732209,
0.67551481,
0.29486996
],
[
-0.61563795,
-0.45640485,
-0.08492938
]
] | [
-17.13087737,
-64.69085296,
-57.83483751,
3.62412351,
-2.68323311,
-0.17179982
] | matpes-20240214_1096040_5 | 0 | r2SCAN | null | -4.903438 | [
1.0205761827,
0.7914626045,
1.3385354701,
0.7710567244
] | [
10.974946,
9.707772,
15.112264,
15.205019
] | [
-0.301205,
-0.073902,
0.624377,
0.787521
] | {
"original_mp_id": "mp-1096040",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 111,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.303788,
0.129972,
-0.220337,
-0.213423
] | {
"partial_charges": [
0.684412,
0.76634,
-0.737913,
-0.712839
],
"bond_order_sums": [
3.783351,
2.731822,
5.163041,
5.048765
],
"spin_moments": [
-0.356075,
-0.082863,
0.67024,
0.805488
],
"dipoles": [
[
0.131016,
-0.126382,
-0.068297
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:23.556551+00:00",
"license": null
} | 4 | [
"I",
"Ru"
] | 2 | {
"Ru": 3,
"I": 1
} | {
"Ru": 3,
"I": 1
} | Ru3I | AB3 | I-Ru | 124.586954 | 5.732718 | 31.146738 | {
"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": [
[
4.4806224221,
0,
0
],
[
1.3420415333,
13.3719138396,
0
],
[
-1.6585343359,
2.8791219689,
2.0794124935
... | -95.603267 | [
[
0.7178499,
0.5500574,
0.80278994
],
[
0.01142321,
-0.3434366,
0.30429522
],
[
-0.30221735,
-0.44850588,
-0.74134208
],
[
-0.42705576,
0.24188508,
-0.36574308
]
] | [
-54.00281132,
-23.82828736,
-0.31209579,
-15.62061469,
-0.43568289,
-30.13673625
] | matpes-20240214_974457_63 | 0 | r2SCAN | null | -4.344248 | [
1.2092738772,
0.4589932122,
0.9176496775,
0.6120890578
] | [
13.883514,
13.897421,
14.008421,
7.210644
] | [
1.540309,
0.195319,
-1.071871,
0.038768
] | {
"original_mp_id": "mp-974457",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 67,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.054437,
0.024125,
-0.039677,
-0.038885
] | {
"partial_charges": [
0.11662,
0.004845,
-0.177787,
0.056322
],
"bond_order_sums": [
4.158726,
4.429512,
4.686662,
2.251849
],
"spin_moments": [
1.573206,
0.193303,
-1.097476,
0.033492
],
"dipoles": [
[
-0.058906,
-0.129748,
0.178251
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:55.370752+00:00",
"license": null
} | 3 | [
"Ce",
"H"
] | 2 | {
"Ce": 1,
"H": 2
} | {
"Ce": 1,
"H": 2
} | CeH2 | AB2 | Ce-H | 1,722.776062 | 0.136997 | 574.258687 | {
"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": [
[
2.8522201427,
0,
0
],
[
1.6230213068,
452.5055866456,
0
],
[
-0.5518761204,
-2.6350080177,
1.3348173427... | -37.338248 | [
[
-0.14064606,
0.14404479,
-0.37513868
],
[
-0.25539381,
1.06291013,
0.81633485
],
[
0.39603987,
-1.20695492,
-0.44119617
]
] | [
5.70449507,
6.05207735,
1.62246871,
-0.74679679,
0.50466882,
-2.3211336
] | matpes-20240214_505569_29 | 0 | r2SCAN | null | -2.79492 | [
0.4257455167,
1.3643337312,
1.3447088227
] | null | null | {
"original_mp_id": "mp-505569",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 828,
"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 14:57:04.973903+00:00",
"license": null
} | 4 | [
"Ac",
"Zr"
] | 2 | {
"Ac": 3,
"Zr": 1
} | {
"Ac": 3,
"Zr": 1
} | Ac3Zr | AB3 | Ac-Zr | 152.935141 | 8.384653 | 38.233785 | {
"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": [
[
6.5737327539,
0,
0
],
[
2.2223033917,
6.1605576735,
0
],
[
-4.4107269363,
-3.0853927283,
3.776375877
... | -227.372597 | [
[
0.15323565,
0.39279246,
-0.39109835
],
[
-0.20731743,
0.38878635,
0.65072867
],
[
0.26584484,
-0.48885613,
-0.14231362
],
[
-0.21176306,
-0.29272268,
-0.1173167
]
] | [
3.39342727,
-1.54545951,
3.28570812,
3.01402416,
-2.30659598,
-1.87368266
] | matpes-20240214_1183082_1 | 0 | r2SCAN | null | -3.857298 | [
0.5750869503,
0.7858645842,
0.5743752791,
0.3798596702
] | [
10.746461,
10.717234,
10.735387,
12.800919
] | [
0.000632,
0.000476,
0.000049,
0.007083
] | {
"original_mp_id": "mp-1183082",
"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"
} | [
-0.082901,
-0.075475,
-0.071312,
0.229688
] | {
"partial_charges": [
0.085669,
0.09979,
0.106474,
-0.291933
],
"bond_order_sums": [
3.566238,
3.535242,
3.488816,
3.168898
],
"spin_moments": [
0.000709,
0.000548,
0.000092,
0.00689
],
"dipoles": [
[
0.010637,
-0.011829,
0.001701
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:01.586405+00:00",
"license": null
} | 7 | [
"Cs",
"Nb",
"S"
] | 3 | {
"Cs": 1,
"Nb": 2,
"S": 4
} | {
"Cs": 1,
"Nb": 2,
"S": 4
} | Cs(NbS2)2 | AB2C4 | Cs-Nb-S | 179.148898 | 4.143061 | 25.5927 | {
"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": [
[
-1.735922,
-3.00743,
0.000008
],
[
-3.471845,
0,
0
],
[
0,
0.000178,
-17.157669
]
],
"pbc... | -114.877066 | [
[
0,
0,
0
],
[
0,
0.00071344,
-0.05302042
],
[
0,
-0.00071344,
0.05302042
],
[
0,
-0.00033504,
-0.01075461
],
[
0,
0.00033504,
0.01075461
],
[
0,
0.00051133,
-0.05232244
],
[
0,
-0.00051133,
0.05232244
]
] | [
-2.39919931,
-2.64773721,
-0.73406532,
0.01584172,
0,
4.4e-7
] | mp-1226190 | 0 | r2SCAN | -1.178753 | -4.95706 | [
0,
0.0530252198,
0.0530252198,
0.0107598275,
0.0107598275,
0.0523249385,
0.0523249385
] | [
8.257798,
9.378292,
9.378174,
7.129811,
7.130125,
6.862799,
6.863
] | [
0,
0.000001,
0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1226190",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.705868,
0.775879,
0.775879,
-0.713966,
-0.713966,
-0.414847,
-0.414847
] | {
"partial_charges": [
0.731822,
1.050458,
1.050458,
-0.900926,
-0.900926,
-0.515442,
-0.515442
],
"bond_order_sums": [
1.670536,
4.259706,
4.259706,
3.021829,
3.021829,
2.556435,
2.556435
],
"spin_moments": [
0,
0.000001,
0.000001,
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 14:56:04.201875+00:00",
"license": null
} | 2 | [
"Os",
"Ru"
] | 2 | {
"Os": 1,
"Ru": 1
} | {
"Os": 1,
"Ru": 1
} | OsRu | AB | Os-Ru | 29.039632 | 16.657065 | 14.519816 | {
"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": [
[
2.6728428908,
0,
0
],
[
1.3013249543,
2.3413127258,
0
],
[
-1.0206296532,
-1.1050226966,
4.6404301949
... | -77.598823 | [
[
0.26041455,
-1.27264601,
-0.13256893
],
[
-0.26041455,
1.27264601,
0.13256893
]
] | [
9.28824691,
-13.87712569,
-186.87118778,
-102.99710755,
-45.72834819,
17.95198545
] | matpes-20240214_1220023_2 | 0 | r2SCAN | null | -7.169326 | [
1.3057634264,
1.3057634264
] | [
14.062776,
13.937224
] | [
0.000055,
-0.000225
] | {
"original_mp_id": "mp-1220023",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 122,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.051245,
0.051245
] | {
"partial_charges": [
-0.086145,
0.086145
],
"bond_order_sums": [
5.686498,
4.72351
],
"spin_moments": [
0.000055,
-0.000224
],
"dipoles": [
[
0.00564,
-0.015031,
0.003746
],
[
-0.005281,
0.013109,
-0.003978
]
],
"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 14:57:14.753459+00:00",
"license": null
} | 6 | [
"As",
"Hf",
"Si"
] | 3 | {
"Hf": 2,
"Si": 1,
"As": 3
} | {
"Hf": 2,
"Si": 1,
"As": 3
} | Hf2SiAs3 | AB2C3 | As-Hf-Si | 109.665488 | 9.233963 | 18.277581 | {
"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": [
[
3.6360160111,
0,
0
],
[
-0.6249234593,
4.6134601935,
0
],
[
-0.0397076572,
-1.4608627743,
6.5375859164
... | -144.179982 | [
[
0.57554264,
0.64323795,
-0.76304168
],
[
-0.54582701,
0.09169655,
1.13495923
],
[
-0.01610943,
0.91011765,
-0.32979344
],
[
-0.14081251,
-0.16928059,
-0.55450477
],
[
0.27754771,
-0.06650602,
-0.8762505
],
[
-0.1503414,
-1.409... | [
8.59146497,
165.59469244,
10.092041,
47.62946063,
-18.01294482,
-84.44715033
] | matpes-20240214_1224317_5 | 0 | r2SCAN | null | -4.521176 | [
1.1520577226,
1.2627223907,
0.9681618479,
0.596623517,
0.9215588537,
1.9841694406
] | [
8.456607,
8.469367,
4.357369,
5.937666,
5.792105,
5.986886
] | [
0.00002,
0.000022,
0.000009,
0.000005,
0.000011,
0.000012
] | {
"original_mp_id": "mp-1224317",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.683811,
0.671979,
-0.526333,
-0.302442,
-0.306324,
-0.220692
] | {
"partial_charges": [
0.840807,
0.821098,
-0.474766,
-0.455048,
-0.430069,
-0.302023
],
"bond_order_sums": [
3.931302,
3.944858,
4.463712,
3.847103,
3.899754,
4.132361
],
"spin_moments": [
0.000023,
0.000026,
0.000006,
0.000003,
0.00001,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:25.013037+00:00",
"license": null
} | 6 | [
"Eu",
"Mg"
] | 2 | {
"Eu": 5,
"Mg": 1
} | {
"Eu": 5,
"Mg": 1
} | Eu5Mg | AB5 | Eu-Mg | 232.340224 | 5.604153 | 38.723371 | {
"crystal_system": "Hexagonal",
"symbol": "P-62m",
"number": 189,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.306729,
-5.727422,
0
],
[
3.306729,
5.727422,
0
],
[
0,
0,
6.133899
]
],
"pbc": [
... | -202.808236 | [
[
-0.00002017,
0.00012287,
0
],
[
0.01767752,
0.03061835,
0
],
[
0.01765635,
-0.03068779,
0
],
[
-0.03540458,
-0.00005305,
0
],
[
0.00011649,
0.00004396,
0
],
[
-0.00002561,
-0.00004435,
0
]
] | [
-3.93817155,
-3.94007075,
-8.29415561,
0,
0,
-0.00164551
] | mp-1184358 | 0 | r2SCAN | -0.017148 | -2.136597 | [
0.0001245145,
0.0353550289,
0.0354046205,
0.0354046197,
0.0001245086,
0.0000512132
] | [
16.593843,
16.857324,
16.846654,
16.838837,
16.593819,
9.269524
] | [
7.683057,
8.006992,
8.002362,
7.999468,
7.683056,
0.039833
] | {
"original_mp_id": "mp-1184358",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.00343,
-0.01397,
-0.013936,
-0.013937,
0.00343,
0.034983
] | {
"partial_charges": [
0.086376,
0.037998,
0.038032,
0.038028,
0.086376,
-0.28681
],
"bond_order_sums": [
2.294008,
2.359321,
2.359317,
2.35932,
2.294008,
1.863194
],
"spin_moments": [
7.848339,
7.956496,
7.956444,
7.956444,
7.848339,
-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 14:57:02.736672+00:00",
"license": null
} | 4 | [
"Hg",
"Si",
"Te"
] | 3 | {
"Si": 2,
"Hg": 1,
"Te": 1
} | {
"Si": 2,
"Hg": 1,
"Te": 1
} | Si2HgTe | ABC2 | Hg-Si-Te | 120.318917 | 5.304623 | 30.079729 | {
"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": [
[
5.2294037159,
0,
0
],
[
2.5757246276,
4.8973312139,
0
],
[
2.6009419101,
1.4357714364,
4.6981000935
... | -89.442892 | [
[
0.07643481,
-0.05878236,
0.17451366
],
[
-1.13862547,
-0.1513389,
-0.10253316
],
[
0.86980623,
-0.10773533,
-0.33863764
],
[
0.19238443,
0.31785659,
0.26665714
]
] | [
5.98436731,
-18.48430924,
-14.15185199,
10.57631186,
-4.90054047,
-21.08062445
] | matpes-20240214_631331_20 | 0 | r2SCAN | null | -2.293535 | [
0.1993807001,
1.1532061708,
0.939598441,
0.4573298711
] | [
3.717998,
3.721336,
12.212773,
6.347894
] | [
0.000018,
-0.000002,
0.000002,
-0.000004
] | {
"original_mp_id": "mp-631331",
"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"
} | [
-0.17179,
-0.148368,
0.339726,
-0.019568
] | {
"partial_charges": [
-0.002775,
0.003459,
0.192651,
-0.193335
],
"bond_order_sums": [
3.497614,
3.23577,
2.71858,
2.720624
],
"spin_moments": [
0.000018,
-0.000003,
0.000002,
-0.000004
],
"dipoles": [
[
0.049741,
0.016448,
-0.043596
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:19.939273+00:00",
"license": null
} | 24 | [
"Co",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 7,
"Mn": 2,
"Co": 3,
"O": 12
} | {
"Li": 7,
"Mn": 2,
"Co": 3,
"O": 12
} | Li7Mn2(CoO4)3 | A2B3C7D12 | Co-Li-Mn-O | 215.439992 | 4.063908 | 8.976666 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.913098,
0,
0
],
[
0,
8.282899,
0
],
[
0,
4.049509,
8.928713
]
],
"pbc": [
true,
... | -201.98376 | [
[
0,
-0.07978553,
-0.00283539
],
[
0,
0.05468037,
-0.17007351
],
[
0,
-0.09782556,
0.14894153
],
[
0,
0.05745807,
0.11186769
],
[
0,
-0.02858768,
0.10012929
],
[
0,
0.10913048,
-0.32399088
],
[
0,
0.04533376,
... | [
-166.89875973,
-141.95603789,
-153.88250546,
-8.78709167,
0,
0
] | mp-1175004 | 0 | r2SCAN | -1.863353 | -4.602168 | [
0.0798358956,
0.1786475347,
0.178194892,
0.1257609235,
0.1041303518,
0.3418765157,
0.1064086683,
0.6032046451,
0.2739075298,
1.7783986217,
2.4352999786,
0.6522677873,
0.8290204912,
2.0880766058,
0.2823481221,
1.5678011321,
1.2315130793,
1.164183641,
0.8648722355,
0.4185264421,
... | [
2.087793,
2.0875,
2.08842,
2.095817,
2.094889,
2.093056,
2.100852,
11.130427,
11.19136,
7.60834,
7.596202,
7.632706,
7.279276,
7.130945,
7.147745,
7.15857,
7.213663,
7.178309,
7.146805,
7.236411,
7.163151,
7.204701,
7.136598,
7.196462
] | [
0.001196,
-0.002408,
0.001057,
0.002303,
-0.000999,
0.000009,
0.001089,
2.837609,
1.171511,
0.020118,
0.143495,
-0.002302,
0.119603,
0.02138,
-0.066196,
0.07774,
-0.034055,
0.022388,
-0.078931,
0.129083,
-0.025622,
0.02637,
-0.017688,
0.14587
] | {
"original_mp_id": "mp-1175004",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.453836,
0.433173,
0.443175,
0.469922,
0.445015,
0.459676,
0.456488,
0.912878,
0.852571,
0.737457,
0.793741,
0.720168,
-0.754139,
-0.552295,
-0.539741,
-0.553504,
-0.646278,
-0.55206,
-0.53273,
-0.730928,
-0.570671,
-0.604617,
-0.550403,
-0.590734
] | {
"partial_charges": [
0.882114,
0.883227,
0.875957,
0.869668,
0.872156,
0.875473,
0.857407,
1.532958,
1.429875,
1.170285,
1.290424,
1.122625,
-1.211772,
-1.007383,
-0.9671,
-1.001716,
-1.151409,
-0.998052,
-0.959438,
-1.214889,
-1.02... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:48.309473+00:00",
"license": null
} | 2 | [
"Pu"
] | 1 | {
"Pu": 2
} | {
"Pu": 1
} | Pu | A | Pu | 44.893878 | 18.050191 | 22.446939 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7865923478,
0,
0
],
[
-0.497478753,
4.3679982999,
0
],
[
-0.3469536339,
2.2720830239,
2.1472282929
... | -172.297096 | [
[
-0.63359223,
0.09007944,
-0.06204565
],
[
0.63359223,
-0.09007944,
0.06204565
]
] | [
40.54279058,
78.78134524,
77.6013601,
-14.57437279,
-6.25607475,
33.17951698
] | matpes-20240214_571261_93 | 0 | r2SCAN | null | -3.213943 | [
0.642964293,
0.642964293
] | null | null | {
"original_mp_id": "mp-571261",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 41,
"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 14:57:49.456580+00:00",
"license": null
} | 36 | [
"Al",
"N",
"Sr"
] | 3 | {
"Sr": 12,
"Al": 8,
"N": 16
} | {
"Sr": 3,
"Al": 2,
"N": 4
} | Sr3(AlN2)2 | A2B3C4 | Al-N-Sr | 702.702418 | 3.52429 | 19.519512 | {
"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": [
[
6.2391654481,
0,
0
],
[
-0.1611593645,
10.2432717761,
0
],
[
0.5069261611,
-0.2944151577,
10.9952789098... | -406.209702 | [
[
1.47234393,
-0.93469546,
-0.28100527
],
[
-0.20661173,
-0.25892287,
0.50320649
],
[
0.47832398,
-0.10731648,
-0.1288539
],
[
0.19366053,
0.42729342,
0.44954811
],
[
0.59464028,
-0.05119867,
-0.89209212
],
[
0.94106191,
0.65585... | [
-8.63154074,
23.32614691,
-5.88835418,
-39.07309464,
-8.24217618,
30.26429709
] | matpes-20240214_17129_0 | 0 | r2SCAN | null | -4.18306 | [
1.7664699864,
0.6024501898,
0.5068668309,
0.6497519302,
1.073334392,
1.1868349327,
1.4277410803,
1.1984947033,
0.7046580905,
0.467163739,
1.6857513614,
0.798837853,
0.9065049314,
1.6914804497,
1.4650139591,
0.6633885706,
0.952839523,
0.7712424673,
1.2902038387,
0.7822638631,
... | [
8.579347,
8.725757,
8.731319,
8.59092,
8.670925,
8.612602,
8.915551,
8.574465,
8.866788,
8.703667,
8.612988,
8.648234,
0.892716,
0.731334,
0.98903,
0.770642,
0.849816,
0.761898,
0.739102,
1.050886,
5.812363,
7.185989,
7.302346,
7.301042,
7.298401,
7.254063,
7.3038... | [
0.011916,
0.172985,
0.242497,
0.064277,
0.129303,
0.119336,
0.370676,
0.005126,
0.308642,
0.181429,
0.031106,
0.126084,
0.080668,
0.000365,
-0.115237,
0.0077,
0.055607,
0.00232,
-0.001685,
0.205492,
0.735607,
0.049773,
0.025257,
0.066232,
0.046912,
0.014876,
0.049... | {
"original_mp_id": "mp-17129",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 51,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.122673,
0.889083,
1.0993,
0.992184,
0.870136,
0.962029,
0.969731,
0.941233,
0.944498,
0.887999,
1.162794,
1.012015,
0.107503,
0.228846,
0.087228,
0.158717,
0.227478,
0.098052,
0.143869,
0.204531,
-0.488285,
-1.022298,
-0.702139,
-0.750435,
-0.887312,
-0.889403,
... | {
"partial_charges": [
1.198371,
1.01384,
1.067971,
1.206965,
1.027598,
1.18985,
1.093545,
1.239677,
0.953622,
1.067207,
1.224225,
1.016682,
1.201494,
1.487462,
1.264832,
1.333169,
1.380705,
1.391311,
1.452326,
1.292667,
-0.778553,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:20.522733+00:00",
"license": null
} | 16 | [
"C",
"Hf",
"Mg",
"O"
] | 4 | {
"Hf": 1,
"Mg": 6,
"C": 1,
"O": 8
} | {
"Hf": 1,
"Mg": 6,
"C": 1,
"O": 8
} | HfMg6CO8 | ABC6D8 | C-Hf-Mg-O | 247.942124 | 3.109723 | 15.496383 | {
"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": [
[
11.1518201036,
0,
0
],
[
4.4847656778,
4.9805265692,
0
],
[
3.4283023826,
0.5568862344,
4.4640525789
... | -160.773619 | [
[
0.44686397,
-0.23541499,
-0.41449856
],
[
-0.08962474,
0.31447338,
-0.25020643
],
[
-0.42723427,
0.39160819,
0.16363087
],
[
-0.32594635,
0.04240072,
0.33648476
],
[
-0.43250065,
-0.37430108,
0.00608867
],
[
0.57146775,
-0.171... | [
-48.66416147,
-47.89063648,
-37.59718005,
44.4295749,
16.80022385,
-51.61011038
] | matpes-20240214_1033209_2 | 0 | r2SCAN | null | -4.9471 | [
0.6533886144,
0.4117394302,
0.6022135481,
0.4703837134,
0.572009775,
0.6688729453,
0.3374036583,
2.6338930131,
0.5464355541,
0.9533237554,
0.6751071865,
0.8063781984,
1.5633811507,
1.6018635306,
1.3327585855,
0.8807605227
] | [
7.473331,
6.413097,
6.331913,
6.440695,
6.716185,
6.277907,
6.473104,
3.040251,
7.634445,
7.603407,
7.731019,
7.689274,
7.443368,
7.60005,
7.453038,
7.678917
] | [
0.04382,
0.127322,
0.039644,
0.147167,
0.343642,
0.00545,
0.189184,
0.110178,
0.133305,
0.119728,
0.053512,
0.095907,
0.082507,
0.049769,
0.089796,
0.121393
] | {
"original_mp_id": "mp-1033209",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.303262,
0.697801,
0.68139,
0.649976,
0.649335,
0.747606,
0.660217,
0.045192,
-0.74769,
-0.785636,
-0.792291,
-0.82944,
-0.415921,
-0.774486,
-0.386643,
-0.702671
] | {
"partial_charges": [
2.08432,
1.301314,
1.320821,
1.271114,
1.122804,
1.427685,
1.225138,
-0.02887,
-1.447045,
-1.413985,
-1.422631,
-1.31177,
-0.803248,
-1.253238,
-0.725591,
-1.346819
],
"bond_order_sums": [
3.842383,
1.525541,
1.4816... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:45.866968+00:00",
"license": null
} | 3 | [
"Cd",
"Th"
] | 2 | {
"Th": 1,
"Cd": 2
} | {
"Th": 1,
"Cd": 2
} | ThCd2 | AB2 | Cd-Th | 94.034153 | 8.067643 | 31.344718 | {
"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": [
[
5.207581681,
0,
0
],
[
0.7509538859,
6.3782612497,
0
],
[
-0.828185803,
-0.7199850906,
2.8310479465
... | -112.387011 | [
[
-0.47092799,
-0.28963585,
-0.00014541
],
[
-0.15964929,
-0.08330626,
-0.0661239
],
[
0.63057728,
0.37294211,
0.06626931
]
] | [
9.35370501,
0.02364145,
-7.23744927,
-42.20860782,
-28.7101895,
55.43822227
] | matpes-20240214_1210_15 | 0 | r2SCAN | null | -2.3576 | [
0.5528671798,
0.1918337794,
0.7355984944
] | [
11.29555,
12.350041,
12.354409
] | [
0.002154,
0.000366,
0.000441
] | {
"original_mp_id": "mp-1210",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 20,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.068712,
0.042947,
0.025765
] | {
"partial_charges": [
0.317706,
-0.136238,
-0.181468
],
"bond_order_sums": [
4.686115,
3.081807,
3.040097
],
"spin_moments": [
0.002501,
0.000204,
0.000256
],
"dipoles": [
[
-0.015481,
-0.01947,
-0.011444
],
[
0.027733,
0.20826... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:49.482189+00:00",
"license": null
} | 4 | [
"F",
"Ge"
] | 2 | {
"Ge": 3,
"F": 1
} | {
"Ge": 3,
"F": 1
} | Ge3F | AB3 | F-Ge | 145.482937 | 2.704181 | 36.370734 | {
"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": [
[
4.0564299064,
0,
0
],
[
-1.8714382919,
11.7009689126,
0
],
[
-2.2304010404,
1.3243712933,
3.0651113627
... | -45.190202 | [
[
0.20999424,
1.87904471,
-1.47813938
],
[
0.04531677,
-0.9090822,
1.40272809
],
[
-0.15065438,
-0.32979117,
-0.38017035
],
[
-0.10465663,
-0.64017134,
0.45558163
]
] | [
21.88530214,
10.13499392,
18.89345122,
-17.59751487,
5.51139725,
1.39555459
] | matpes-20240214_976783_34 | 0 | r2SCAN | null | -3.234838 | [
2.3999588808,
1.6721633145,
0.5253460317,
0.7926707869
] | [
13.322394,
13.908539,
14.089421,
7.679645
] | [
0.205966,
0.241212,
0.034434,
0.043599
] | {
"original_mp_id": "mp-976783",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 587,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.227602,
0.037693,
-0.026234,
-0.23906
] | {
"partial_charges": [
0.452655,
0.098477,
-0.244432,
-0.3067
],
"bond_order_sums": [
3.361634,
2.72529,
3.892931,
1.082813
],
"spin_moments": [
0.20615,
0.229622,
0.042875,
0.046564
],
"dipoles": [
[
0.003192,
0.243753,
0.07452
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:53.432013+00:00",
"license": null
} | 4 | [
"Cd",
"Cu",
"La"
] | 3 | {
"La": 1,
"Cd": 2,
"Cu": 1
} | {
"La": 1,
"Cd": 2,
"Cu": 1
} | LaCd2Cu | ABC2 | Cd-Cu-La | 99.279166 | 7.146558 | 24.819792 | {
"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": [
[
5.6449476157,
0,
0
],
[
1.368797991,
3.7488200061,
0
],
[
3.0146305434,
0.4629212435,
4.6914124505
... | -81.042748 | [
[
-0.2987446,
-0.25658479,
-0.26659793
],
[
-0.04539376,
0.18790227,
-0.24980997
],
[
0.00141797,
0.04964683,
0.26797399
],
[
0.34272039,
0.0190357,
0.2484339
]
] | [
-24.57064391,
-5.73278197,
-5.63543955,
29.340381,
-3.47369174,
12.2676657
] | matpes-20240214_1207143_1 | 0 | r2SCAN | null | -2.553925 | [
0.4755612965,
0.3158684499,
0.2725378463,
0.4237204577
] | [
9.713882,
12.360766,
12.340401,
17.58495
] | [
0.000014,
0,
-0.000001,
0.000001
] | {
"original_mp_id": "mp-1207143",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 762,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.024922,
0.032826,
0.047874,
-0.055778
] | {
"partial_charges": [
0.932834,
-0.295049,
-0.245556,
-0.392229
],
"bond_order_sums": [
2.939817,
2.893845,
2.683003,
2.826874
],
"spin_moments": [
0.000018,
-0.000001,
-0.000002,
-0.000002
],
"dipoles": [
[
-0.014864,
0.008778,
-0.007... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:27.892843+00:00",
"license": null
} | 2 | [
"Cr",
"Mg"
] | 2 | {
"Mg": 1,
"Cr": 1
} | {
"Mg": 1,
"Cr": 1
} | MgCr | AB | Cr-Mg | 30.818069 | 4.111256 | 15.409035 | {
"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": [
[
2.8520651967,
0,
0
],
[
0.4588080682,
2.4453885982,
0
],
[
-0.4101416588,
0.6043758607,
4.4187364066
... | -17.363569 | [
[
0.25684816,
-0.45432551,
-0.21332609
],
[
-0.25684816,
0.45432551,
0.21332609
]
] | [
91.00645831,
312.54437246,
160.35949588,
-20.58021508,
89.59833542,
54.2052114
] | matpes-20240214_973060_42 | 0 | r2SCAN | null | -1.658671 | [
0.5638179378,
0.5638179378
] | null | null | {
"original_mp_id": "mp-973060",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 426,
"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 14:56:59.904841+00:00",
"license": null
} | 4 | [
"As",
"Co",
"Cr"
] | 3 | {
"Cr": 1,
"Co": 2,
"As": 1
} | {
"Cr": 1,
"Co": 2,
"As": 1
} | CrCo2As | ABC2 | As-Co-Cr | 56.90966 | 7.142435 | 14.227415 | {
"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": [
[
4.8537634859,
0,
0
],
[
-1.8170236989,
4.0647507933,
0
],
[
1.7533171238,
1.1210451016,
2.8845193452
... | -54.372126 | [
[
-0.53967837,
0.85621271,
-0.79753824
],
[
-0.12247643,
-0.1984823,
-0.11675292
],
[
0.41517715,
-0.5164347,
0.73495952
],
[
0.24697764,
-0.14129571,
0.17933164
]
] | [
-30.27755229,
-21.37045129,
100.7714595,
-40.60193861,
24.79988312,
-11.74932954
] | matpes-20240214_1008277_11 | 0 | r2SCAN | null | -3.702878 | [
1.2885729285,
0.2608197532,
0.9895667543,
0.3363365419
] | [
11.231519,
9.081089,
9.070204,
5.617188
] | [
3.113014,
1.668373,
1.478846,
-0.067132
] | {
"original_mp_id": "mp-1008277",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 208,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.34428,
0.0494,
0.083991,
-0.477671
] | {
"partial_charges": [
0.581212,
-0.14195,
-0.097349,
-0.341912
],
"bond_order_sums": [
3.171857,
3.633027,
3.875001,
4.473699
],
"spin_moments": [
2.309886,
2.083745,
1.874577,
-0.075107
],
"dipoles": [
[
-0.020435,
0.035665,
-0.05563
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:58.734045+00:00",
"license": null
} | 8 | [
"N",
"O"
] | 2 | {
"N": 4,
"O": 4
} | {
"N": 1,
"O": 1
} | NO | AB | N-O | 166.885011 | 1.194267 | 20.860626 | {
"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": [
[
3.7268366531,
0,
0
],
[
0.3925658229,
7.9760958832,
0
],
[
-1.2929625432,
-1.4296427322,
5.6141835476
... | -57.727498 | [
[
-0.68006614,
4.89073989,
-2.18450716
],
[
0.0710134,
-0.3175121,
-0.31711834
],
[
0.75902411,
-4.87816894,
2.06581716
],
[
-0.10098473,
0.25795154,
0.20173465
],
[
0.30926903,
0.53547221,
-0.05835764
],
[
-0.11209331,
0.335964... | [
-1.16669118,
-49.76391952,
-7.35737797,
18.93286161,
-6.17541703,
10.06841797
] | matpes-20240214_31000_29 | 0.4161 | r2SCAN | null | -3.391926 | [
5.3994349851,
0.4543356449,
5.3516586537,
0.3426861271,
0.6211146712,
0.4155578785,
0.6186224155,
0.2869783414
] | [
5.007473,
4.467275,
4.994348,
4.498199,
6.025272,
6.491838,
6.01317,
6.502423
] | [
0.00061,
-0.630203,
0.002458,
0.651737,
-0.034707,
-0.303667,
-0.010038,
0.323811
] | {
"original_mp_id": "mp-31000",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.003419,
-0.004151,
-0.006037,
-0.021995,
-0.020533,
0.041993,
-0.009374,
0.023515
] | {
"partial_charges": [
-0.006315,
0.057061,
-0.002443,
0.034207,
-0.025514,
-0.017149,
-0.003125,
-0.036722
],
"bond_order_sums": [
2.792066,
2.397595,
2.726027,
2.443148,
1.985833,
2.400811,
1.95275,
2.375798
],
"spin_moments": [
0.000178,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:46.904419+00:00",
"license": null
} | 2 | [
"Pb",
"Yb"
] | 2 | {
"Yb": 1,
"Pb": 1
} | {
"Yb": 1,
"Pb": 1
} | YbPb | AB | Pb-Yb | 63.075117 | 10.01034 | 31.537559 | {
"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": [
[
4.1750704316,
0,
0
],
[
-1.1338739478,
3.2996206185,
0
],
[
-0.6143560607,
0.6122117643,
4.5785741498
... | -92.544425 | [
[
0.35330256,
0.12504631,
-0.76824794
],
[
-0.35330256,
-0.12504631,
0.76824794
]
] | [
-42.75749833,
24.00674618,
-1.80149871,
-17.02849841,
-6.44479602,
12.77619386
] | matpes-20240214_2673_2 | 0 | r2SCAN | null | -2.850435 | [
0.8547889657,
0.8547889657
] | [
22.771292,
15.228708
] | [
0.000002,
0
] | {
"original_mp_id": "mp-2673",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.331758,
-0.331758
] | {
"partial_charges": [
0.93601,
-0.93601
],
"bond_order_sums": [
2.389205,
3.178751
],
"spin_moments": [
0.000003,
-0.000001
],
"dipoles": [
[
-0.002851,
-0.0069,
0.016369
],
[
-0.060747,
-0.024409,
0.074917
]
],
"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 14:56:38.563617+00:00",
"license": null
} | 4 | [
"Al",
"Pr"
] | 2 | {
"Pr": 3,
"Al": 1
} | {
"Pr": 3,
"Al": 1
} | Pr3Al | AB3 | Al-Pr | 124.243805 | 6.010375 | 31.060951 | {
"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": [
[
3.5101098286,
0,
0
],
[
0.5713171366,
6.0547467185,
0
],
[
0.1794603263,
2.1826653949,
5.8459898646
... | -100.466527 | [
[
-0.29264264,
0.23990233,
0.32243918
],
[
0.44069645,
-0.45324393,
-0.15488232
],
[
-0.01648388,
-0.16224714,
0.24412065
],
[
-0.13156993,
0.37558874,
-0.41167751
]
] | [
-12.10767954,
-4.22203019,
-28.85259303,
4.35577236,
-13.46594314,
-19.03055418
] | matpes-20240214_2093_0 | 0 | r2SCAN | null | -3.309141 | [
0.497151755,
0.6508701515,
0.2935826025,
0.5725870417
] | [
12.529868,
12.468298,
12.812644,
4.18919
] | [
2.770936,
2.857431,
-2.293237,
0.103811
] | {
"original_mp_id": "mp-2093",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.130653,
0.168622,
0.04335,
-0.342625
] | {
"partial_charges": [
0.275223,
0.30028,
0.050922,
-0.626424
],
"bond_order_sums": [
3.086399,
2.997012,
3.282329,
2.691809
],
"spin_moments": [
2.901951,
2.935731,
-2.414708,
0.015967
],
"dipoles": [
[
0.019762,
0.005635,
-0.056237
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:02.958966+00:00",
"license": null
} | 4 | [
"Co",
"Ge",
"Re"
] | 3 | {
"Co": 1,
"Re": 1,
"Ge": 2
} | {
"Co": 1,
"Re": 1,
"Ge": 2
} | CoReGe2 | ABC2 | Co-Ge-Re | 59.476611 | 10.900217 | 14.869153 | {
"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": [
[
5.8828570283,
0,
0
],
[
-0.0307909677,
5.4592840776,
0
],
[
2.1567361261,
-0.7529173268,
1.8519200348
... | -91.704115 | [
[
0.2703852,
-0.45683775,
-0.75050614
],
[
-0.67524035,
0.87373213,
0.85532095
],
[
-0.30855346,
-0.24408441,
0.86279409
],
[
0.7134086,
-0.17280997,
-0.96760889
]
] | [
3.21784197,
36.30872498,
7.03550554,
-3.5768678,
-13.45654141,
3.71661337
] | matpes-20240214_631310_6 | 0 | r2SCAN | null | -4.655419 | [
0.9192759936,
1.3967574209,
0.9482594996,
1.2145295716
] | [
9.149057,
13.083976,
13.827502,
13.939466
] | [
0.838319,
0.546875,
-0.006453,
-0.00783
] | {
"original_mp_id": "mp-631310",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 138,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.287998,
0.262964,
-0.292558,
-0.258404
] | {
"partial_charges": [
-0.068275,
-0.236094,
0.178929,
0.125441
],
"bond_order_sums": [
4.083672,
5.314995,
4.108974,
3.949312
],
"spin_moments": [
0.936134,
0.449582,
-0.007424,
-0.007382
],
"dipoles": [
[
-0.005591,
-0.024026,
-0.0031... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:28.903359+00:00",
"license": null
} | 18 | [
"Fe",
"N",
"V"
] | 3 | {
"V": 2,
"Fe": 8,
"N": 8
} | {
"V": 1,
"Fe": 4,
"N": 4
} | V(FeN)4 | AB4C4 | Fe-N-V | 185.225492 | 5.923118 | 10.290305 | {
"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": [
[
5.2081508705,
0,
0
],
[
0.2306630042,
5.0771175287,
0
],
[
0.296565003,
-0.7831244531,
7.0048684487
... | -211.816855 | [
[
0.8125516,
0.52182399,
-0.48370182
],
[
1.11573418,
0.13938409,
-0.12074652
],
[
0.71485863,
0.0117612,
-0.94507632
],
[
-0.75891363,
-0.02755023,
1.85029055
],
[
0.93245923,
0.75387912,
1.27081114
],
[
0.66618004,
0.69583407,... | [
103.32854412,
145.88634428,
111.83442419,
-185.79275061,
-22.16584397,
112.24998967
] | matpes-20240214_1245944_3 | 0 | r2SCAN | null | -4.421693 | [
1.0800499201,
1.1308715254,
1.1850444875,
2.0000710068,
1.7472191897,
0.9639336142,
1.6104581843,
0.3473962343,
2.2142366112,
2.1114223166,
0.9876196779,
1.4736807619,
1.6822246685,
1.5434960272,
2.1121900549,
0.5166808575,
0.7819925695,
0.9171158119
] | [
9.414565,
9.343099,
13.277779,
13.267681,
12.984265,
13.024979,
13.044606,
13.234913,
12.940367,
13.064201,
6.338651,
6.388895,
6.307913,
6.338004,
6.314284,
6.265173,
6.18422,
6.266403
] | [
-0.211742,
1.023549,
2.269701,
2.387063,
2.247643,
-2.991978,
2.558312,
2.61066,
2.515756,
-2.678258,
-0.026517,
-0.021144,
0.036883,
0.006462,
0.040151,
0.130231,
-0.07435,
-0.05704
] | {
"original_mp_id": "mp-1245944",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 247,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.208839,
1.309158,
0.484265,
0.525984,
0.664357,
0.592297,
0.644471,
0.495091,
0.712519,
0.579687,
-1.012712,
-1.102952,
-0.90489,
-0.960448,
-0.801127,
-0.793734,
-0.797348,
-0.843457
] | {
"partial_charges": [
1.334232,
1.466499,
0.247622,
0.218035,
0.757767,
0.706571,
0.596194,
0.482396,
0.776808,
0.666672,
-1.062305,
-1.094299,
-0.930788,
-0.94482,
-0.877629,
-0.800138,
-0.654791,
-0.888028
],
"bond_order_sums": [
3.419... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:33.738237+00:00",
"license": null
} | 8 | [
"Mo",
"Ti",
"Zn"
] | 3 | {
"Ti": 4,
"Zn": 2,
"Mo": 2
} | {
"Ti": 2,
"Zn": 1,
"Mo": 1
} | Ti2ZnMo | ABC2 | Mo-Ti-Zn | 874.546205 | 0.976269 | 109.318276 | {
"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": [
[
9.0813826031,
0,
0
],
[
-4.4994178434,
8.9075266979,
0
],
[
2.2818457254,
4.6394488241,
10.8111938278
... | -95.102505 | [
[
-0.57919613,
0.75139588,
0.62974648
],
[
-0.85883358,
1.14749857,
0.69579444
],
[
0.79806259,
-1.1111139,
-0.70448676
],
[
0.75417573,
-0.73750584,
-0.59791693
],
[
-0.01174571,
0.0178236,
-0.02089138
],
[
0.44104622,
-0.56467... | [
-7.51137157,
-11.55676675,
-9.92067688,
-3.35073705,
6.19110657,
7.73111944
] | matpes-20240214_1093964_5 | 0 | r2SCAN | null | -0.971249 | [
1.1387030142,
1.5932601762,
1.5387591076,
1.2125182683,
0.0298679122,
0.8867959655,
0.4349893232,
0.6331853733
] | [
9.419517,
9.395983,
9.464034,
9.441682,
12.434947,
12.444825,
12.69032,
12.708693
] | [
1.969762,
2.011201,
1.611009,
1.940026,
-0.103859,
0.423131,
1.966833,
2.181896
] | {
"original_mp_id": "mp-1093964",
"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"
} | [
0.165509,
0.168733,
0.142852,
0.139505,
-0.05848,
-0.081732,
-0.24202,
-0.234368
] | {
"partial_charges": [
0.466069,
0.509387,
0.457919,
0.418358,
-0.236244,
-0.298465,
-0.661962,
-0.655061
],
"bond_order_sums": [
2.473024,
2.696962,
2.653028,
2.584462,
1.253113,
1.755357,
3.769087,
3.733908
],
"spin_moments": [
2.036172,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:43.757745+00:00",
"license": null
} | 5 | [
"Fe",
"Ti"
] | 2 | {
"Ti": 1,
"Fe": 4
} | {
"Ti": 1,
"Fe": 4
} | TiFe4 | AB4 | Fe-Ti | 64.142488 | 7.02212 | 12.828498 | {
"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": [
[
2.5549798115,
0,
0
],
[
0.0991746515,
2.4252274912,
0
],
[
-1.0547786712,
1.211016288,
10.351560946
... | -69.197642 | [
[
-0.00682267,
-0.31208205,
-0.22461974
],
[
-0.19903329,
0.35131749,
-0.18776208
],
[
-0.30538991,
-0.30464337,
0.91831371
],
[
0.34571038,
0.12264412,
-0.38706838
],
[
0.16553548,
0.14276381,
-0.1188635
]
] | [
15.52646628,
58.90186836,
58.15633191,
3.79727916,
-15.63594845,
20.90979629
] | matpes-20240214_1216986_8 | 0 | r2SCAN | null | -4.459842 | [
0.3845722069,
0.4453008286,
1.0145790506,
0.5332721423,
0.2488212857
] | [
9.444977,
14.302823,
13.984674,
13.983809,
14.283717
] | [
-0.876449,
2.56445,
2.766141,
2.781438,
2.630494
] | {
"original_mp_id": "mp-1216986",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 496,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.097822,
-0.056352,
0.003339,
0.004941,
-0.04975
] | {
"partial_charges": [
0.255867,
-0.163854,
0.034379,
0.027073,
-0.153466
],
"bond_order_sums": [
4.011347,
4.065462,
3.829125,
3.76766,
3.963976
],
"spin_moments": [
-1.004596,
2.592844,
2.802592,
2.816955,
2.658283
],
"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 14:56:40.444652+00:00",
"license": null
} | 4 | [
"Mn",
"Mo",
"Nb"
] | 3 | {
"Mn": 1,
"Nb": 2,
"Mo": 1
} | {
"Mn": 1,
"Nb": 2,
"Mo": 1
} | MnNb2Mo | ABC2 | Mn-Mo-Nb | 67.383909 | 8.297059 | 16.845977 | {
"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": [
[
2.8020589437,
0,
0
],
[
1.7600131244,
9.7900912975,
0
],
[
-1.3376963955,
-1.2935653502,
2.456360999
... | -88.812025 | [
[
0.18590789,
-0.66098309,
-0.46644833
],
[
-0.13249321,
0.54523497,
0.489967
],
[
-0.55228824,
0.1370034,
-0.00092509
],
[
0.49887357,
-0.02125527,
-0.02259359
]
] | [
-21.81032662,
8.33270271,
52.74685539,
85.04709352,
-9.22611166,
0.10293527
] | matpes-20240214_1097487_49 | 0 | r2SCAN | null | -5.345979 | [
0.83008098,
0.7449183071,
0.5690281957,
0.4998370691
] | [
13.037775,
10.911573,
10.763838,
12.286814
] | [
3.193012,
-0.328467,
0.232477,
-0.337486
] | {
"original_mp_id": "mp-1097487",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 867,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.166023,
0.077551,
0.011365,
0.077107
] | {
"partial_charges": [
-0.03413,
0.046439,
0.03571,
-0.048019
],
"bond_order_sums": [
3.838946,
4.81553,
4.88889,
4.912093
],
"spin_moments": [
3.160793,
-0.295336,
0.223539,
-0.329457
],
"dipoles": [
[
-0.008002,
-0.046305,
-0.02794
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:18.954909+00:00",
"license": null
} | 2 | [
"W"
] | 1 | {
"W": 2
} | {
"W": 1
} | W | A | W | 32.603509 | 18.72642 | 16.301755 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6956150083,
0,
0
],
[
-0.3237131404,
2.7198961489,
0
],
[
-0.0303176088,
-0.8691088562,
4.4468671683
... | -101.747724 | [
[
0.29945485,
0.20375986,
-0.06436103
],
[
-0.29945485,
-0.20375986,
0.06436103
]
] | [
92.86218213,
-74.32991626,
93.18958994,
182.36431457,
-40.90912539,
-98.02841661
] | matpes-20240214_2646990_9 | 0 | r2SCAN | null | -7.452394 | [
0.3678771941,
0.3678771941
] | [
13.999071,
14.000929
] | [
0.000001,
0.000001
] | {
"original_mp_id": "mp-2646990",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 131,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000014,
-0.000014
] | {
"partial_charges": [
-0.000128,
0.000128
],
"bond_order_sums": [
5.875304,
5.874577
],
"spin_moments": [
0.000001,
0.000001
],
"dipoles": [
[
0.027641,
0.01303,
0.004696
],
[
-0.028394,
-0.013063,
-0.006449
]
],
"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 14:58:10.412801+00:00",
"license": null
} | 36 | [
"Fe",
"O",
"P",
"Ti",
"W"
] | 5 | {
"Ti": 3,
"Fe": 2,
"P": 6,
"W": 1,
"O": 24
} | {
"Ti": 3,
"Fe": 2,
"P": 6,
"W": 1,
"O": 24
} | Ti3Fe2P6WO24 | AB2C3D6E24 | Fe-O-P-Ti-W | 463.358551 | 3.615809 | 12.871071 | {
"crystal_system": "Trigonal",
"symbol": "R3",
"number": 146,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4371,
-4.372747,
0
],
[
7.4371,
4.372747,
0
],
[
4.866082,
0,
7.124087
]
],
"pbc": [
... | -404.339445 | [
[
-0.32493341,
0,
-0.11726549
],
[
0.35701022,
0,
0.12884172
],
[
0.26578741,
0,
0.09592024
],
[
-0.36762822,
0,
-0.13267366
],
[
0.05683344,
0,
0.02051067
],
[
0.37656252,
0.10026854,
0.38741802
],
[
0.46755241,
... | [
-79.45047702,
-67.07539132,
-68.68714842,
-0.00227052,
-4.46605302,
-0.00081941
] | mp-758943 | 0 | r2SCAN | -2.453901 | -5.748192 | [
0.3454459669,
0.3795477388,
0.2825661688,
0.3908360375,
0.0604212503,
0.5494959816,
0.549495984,
0.5494959913,
0.5421335693,
0.5421335751,
0.5421335622,
0.0408462679,
0.7712657773,
0.7712657698,
0.7712657858,
0.6221291,
0.8957124064,
0.6694474455,
0.6221291004,
0.6694474445,
... | [
7.688014,
7.767367,
7.717931,
12.443893,
12.474599,
1.169401,
1.169401,
1.169401,
1.164938,
1.164938,
1.164938,
11.795896,
7.426352,
7.426352,
7.426352,
7.482178,
7.482899,
7.471203,
7.482178,
7.471203,
7.443403,
7.471203,
7.485292,
7.443403,
7.482899,
7.482178,
7... | [
-0.275722,
-0.53544,
-0.37251,
3.744219,
3.730976,
-0.008011,
-0.008011,
-0.008011,
-0.004838,
-0.004838,
-0.004838,
-2.268271,
-0.000383,
-0.000383,
-0.000383,
0.034475,
-0.068868,
0.027033,
0.034475,
0.027033,
-0.00287,
0.027033,
-0.015004,
-0.00287,
-0.068868,
0.... | {
"original_mp_id": "mp-758943",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.588385,
1.477865,
1.519492,
0.773522,
0.770622,
0.510312,
0.510312,
0.510312,
0.517034,
0.517034,
0.517034,
1.255186,
-0.46019,
-0.46019,
-0.46019,
-0.436061,
-0.400362,
-0.444929,
-0.436061,
-0.444929,
-0.457817,
-0.444929,
-0.395486,
-0.457817,
-0.400362,
-0.436... | {
"partial_charges": [
2.313528,
2.162309,
2.26144,
1.269128,
1.268861,
1.841435,
1.841435,
1.841435,
1.850996,
1.850996,
1.850996,
1.765502,
-0.941394,
-0.941394,
-0.941394,
-0.93517,
-0.863418,
-0.949212,
-0.93517,
-0.949212,
-0.934... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:54.301566+00:00",
"license": null
} | 6 | [
"Ag",
"O"
] | 2 | {
"Ag": 2,
"O": 4
} | {
"Ag": 1,
"O": 2
} | AgO2 | AB2 | Ag-O | 90.849238 | 5.112968 | 15.14154 | {
"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": [
[
4.4443967651,
0,
0
],
[
0.7790066036,
3.7722987261,
0
],
[
-2.428735074,
-0.4452189526,
5.4187908477
... | -64.134675 | [
[
0.40302076,
0.51696935,
-0.22006873
],
[
0.42615637,
0.62831425,
-0.13458346
],
[
0.10784331,
-0.25513619,
0.47983648
],
[
0.23159366,
-1.4773003,
0.02391593
],
[
-0.54423123,
0.92108462,
-0.27828611
],
[
-0.62438287,
-0.33393... | [
54.84193479,
20.6423331,
21.62012518,
-6.61794133,
-18.00928032,
30.91244953
] | matpes-20240214_1214896_0 | 0 | r2SCAN | null | -2.382365 | [
0.6914573651,
0.7710387514,
0.5540466609,
1.4955346106,
1.1054536028,
0.7197592377
] | [
10.289405,
10.221189,
6.347444,
6.39067,
6.395589,
6.355703
] | [
0.049974,
0.113536,
0.444196,
0.424114,
0.443021,
0.525159
] | {
"original_mp_id": "mp-1214896",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.459483,
0.520108,
-0.22206,
-0.260766,
-0.263948,
-0.232817
] | {
"partial_charges": [
0.484424,
0.584672,
-0.19472,
-0.283247,
-0.29831,
-0.29282
],
"bond_order_sums": [
1.97446,
2.110114,
2.473026,
2.403719,
2.341393,
2.175621
],
"spin_moments": [
0.13718,
0.26735,
0.38814,
0.369645,
0.385418,
0.452... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:30.667913+00:00",
"license": null
} | 19 | [
"F",
"Mg",
"Mn",
"O"
] | 4 | {
"Mg": 1,
"Mn": 6,
"O": 11,
"F": 1
} | {
"Mg": 1,
"Mn": 6,
"O": 11,
"F": 1
} | MgMn6O11F | ABC6D11 | F-Mg-Mn-O | 210.164072 | 4.337143 | 11.061267 | {
"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": [
[
-4.58922393,
4.37841736,
2.88137913
],
[
0.45836112,
4.85720049,
-2.91452458
],
[
-5.03443194,
-0.44277543,
... | -200.901565 | [
[
-0.08177616,
-0.00745239,
-0.0137703
],
[
0.06073859,
-0.11145063,
-0.13199148
],
[
0.21106315,
0.14440677,
0.04671017
],
[
-0.21388831,
-0.00439186,
0.10345566
],
[
-0.13868672,
-0.36633522,
-0.68904934
],
[
-0.54699219,
-0.3... | [
-101.46130273,
-110.57310357,
-159.64795329,
4.49761165,
1.69558105,
3.26213277
] | mp-2230532 | 0.1511 | r2SCAN | -2.103355 | -4.791412 | [
0.0832616336,
0.1831179129,
0.2599669373,
0.2376353744,
0.7926061397,
1.4140491016,
0.2837245762,
0.876589253,
0.2299493583,
0.3121543589,
0.3232490188,
0.2859989698,
0.3169338846,
0.3044167491,
0.6867114279,
1.637703165,
0.9063329681,
0.5341980591,
0.4067279475
] | [
6.259883,
11.079984,
11.185442,
11.217595,
11.09176,
11.131406,
11.221323,
7.01748,
7.206503,
7.05069,
7.186011,
7.058669,
7.205089,
7.189425,
7.085243,
6.873355,
7.080587,
7.084917,
7.774641
] | [
0.002083,
2.995379,
3.802224,
3.74952,
-2.693968,
-0.712468,
3.715764,
0.057905,
-0.005364,
0.017035,
0.021221,
-0.024062,
0.008672,
0.015559,
0.025746,
-0.019201,
-0.012401,
0.060423,
-0.004066
] | {
"original_mp_id": "mp-2230532",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.799943,
0.895843,
0.834978,
0.821283,
0.891035,
0.859652,
0.821004,
-0.472737,
-0.546295,
-0.502744,
-0.536107,
-0.505562,
-0.549435,
-0.542151,
-0.502361,
-0.43422,
-0.539767,
-0.503874,
-0.288483
] | {
"partial_charges": [
1.417489,
1.553607,
1.516523,
1.452269,
1.524371,
1.478795,
1.439184,
-0.830297,
-1.001897,
-0.857207,
-0.970495,
-0.854143,
-0.992998,
-0.993611,
-0.879603,
-0.696758,
-0.88626,
-0.883628,
-0.535339
],
"bond_order_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:21.519470+00:00",
"license": null
} | 4 | [
"Lu",
"Mn"
] | 2 | {
"Lu": 1,
"Mn": 3
} | {
"Lu": 1,
"Mn": 3
} | LuMn3 | AB3 | Lu-Mn | 64.60447 | 8.733449 | 16.151117 | {
"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": [
[
3.9584474603,
0,
0
],
[
-0.310472815,
6.1216666739,
0
],
[
-1.105868574,
0.3087670331,
2.666048229
... | -79.749404 | [
[
0.14832868,
0.3427998,
0.06801898
],
[
-1.36185908,
-1.86577556,
-0.36591565
],
[
1.07983081,
1.24880123,
0.75383135
],
[
0.1336996,
0.27417453,
-0.45593467
]
] | [
163.05897655,
77.70460102,
51.43652222,
37.31679076,
54.44074938,
60.23726646
] | matpes-20240214_1185494_96 | 0 | r2SCAN | null | -2.783102 | [
0.3796573216,
2.3387331735,
1.8148831352,
0.5485651094
] | [
7.985433,
13.44665,
13.309634,
13.258283
] | [
-0.078116,
2.564933,
2.230952,
-3.701011
] | {
"original_mp_id": "mp-1185494",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 99,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.15895,
-0.089109,
-0.085365,
0.015525
] | {
"partial_charges": [
0.50324,
-0.236885,
-0.160285,
-0.10607
],
"bond_order_sums": [
3.554971,
4.350176,
4.45813,
3.76315
],
"spin_moments": [
-0.113196,
2.576474,
2.211185,
-3.657706
],
"dipoles": [
[
0.040296,
0.024947,
-0.001477
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:55.592695+00:00",
"license": null
} | 17 | [
"Nb",
"O",
"U"
] | 3 | {
"U": 1,
"Nb": 4,
"O": 12
} | {
"U": 1,
"Nb": 4,
"O": 12
} | UNb4O12 | AB4C12 | Nb-O-U | 357.881537 | 3.719573 | 21.051855 | {
"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": [
[
6.4402173043,
0,
0
],
[
3.2473294491,
2.9408530553,
0
],
[
-0.5418111639,
-0.9761997624,
18.8958071609
... | -242.676543 | [
[
0.06881224,
0.25933007,
-2.23384703
],
[
0.03727419,
-0.64532309,
0.75153014
],
[
-0.14662311,
0.12905675,
0.8330815
],
[
0.03407452,
0.20879316,
-0.02573631
],
[
0.06945653,
-0.6418033,
0.58568692
],
[
-0.03174013,
0.33678302... | [
28.71086368,
40.61398566,
0.39910415,
-24.91681896,
-7.8799987,
44.66323452
] | matpes-20240214_1100959_4 | 0 | r2SCAN | null | -3.466597 | [
2.2499021674,
0.9912763525,
0.8556744514,
0.2131150258,
0.8716449126,
0.4207139741,
1.7025486107,
3.355361686,
3.6343060541,
0.4353861796,
2.9176853888,
2.0797612444,
3.5994972404,
0.4567763019,
6.8343145882,
3.1190405734,
0.5521949095
] | [
12.670771,
10.689279,
10.686682,
10.640432,
10.67327,
7.230153,
6.124969,
5.965089,
6.081625,
7.233738,
6.030649,
5.863854,
6.001778,
6.104984,
5.939806,
6.064564,
5.998358
] | [
-1.065961,
0.195804,
0.693169,
0.256068,
0.394495,
0.030882,
0.436031,
0.938676,
0.379735,
0.019076,
0.909543,
0.078012,
0.8707,
-0.433152,
-0.03986,
-0.15567,
0.853816
] | {
"original_mp_id": "mp-1100959",
"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"
} | [
0.881566,
0.246194,
0.253595,
0.284734,
0.246795,
-0.875814,
-0.117475,
0.02679,
-0.078207,
-0.875612,
-0.016881,
0.115544,
0.00593,
-0.09032,
0.082828,
-0.086368,
-0.003298
] | {
"partial_charges": [
1.297728,
-0.03683,
-0.010099,
0.065396,
-0.029344,
-0.557514,
-0.213992,
0.059232,
-0.135059,
-0.548478,
-0.025233,
0.24563,
0.026517,
-0.161917,
0.181918,
-0.166326,
0.00837
],
"bond_order_sums": [
5.348516,
4.144... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:05.291822+00:00",
"license": null
} | 14 | [
"Ba",
"Na",
"O",
"P",
"Y"
] | 5 | {
"Ba": 1,
"Na": 1,
"Y": 2,
"P": 2,
"O": 8
} | {
"Ba": 1,
"Na": 1,
"Y": 2,
"P": 2,
"O": 8
} | BaNaY2(PO4)2 | ABC2D2E8 | Ba-Na-O-P-Y | 208.725913 | 4.201121 | 14.908994 | {
"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": [
[
5.382569,
0,
0
],
[
-2.691283,
4.661442,
0
],
[
0,
0,
8.318911
]
],
"pbc": [
true,
... | -173.647548 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.03369048
],
[
0,
0,
0.03369048
],
[
0,
0,
0.27121253
],
[
0,
0,
-0.27121253
],
[
0,
0,
0.53203585
],
[
0,
0,
-0.53203585
],
[
0.52420594,
-0.30... | [
-48.1095325,
-48.109543,
-44.61700652,
0,
0,
-0.00001548
] | matpes-20240214_1214445_0 | 0.1008 | r2SCAN | null | -5.43936 | [
0,
0,
0.03369048,
0.03369048,
0.27121253,
0.27121253,
0.53203585,
0.53203585,
0.7594008806,
0.7594008806,
0.7594009875,
0.7594009875,
0.7594010117,
0.7594010117
] | [
8.380575,
6.154173,
9.650307,
9.647747,
1.243698,
1.243988,
7.556363,
7.557821,
7.590054,
7.590054,
7.594934,
7.59752,
7.597821,
7.594944
] | [
0.014265,
0.093136,
1.171432,
1.169245,
0.004734,
0.004734,
0.032616,
0.032617,
0.079131,
0.079131,
0.079106,
0.079156,
0.079157,
0.079106
] | {
"original_mp_id": "mp-1214445",
"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"
} | [
1.186315,
0.510738,
0.767572,
0.76759,
0.309124,
0.309128,
-0.444257,
-0.444268,
-0.493652,
-0.493659,
-0.493658,
-0.493655,
-0.493663,
-0.493655
] | {
"partial_charges": [
1.521587,
0.673887,
1.117016,
1.116993,
1.534182,
1.534301,
-0.898899,
-0.898851,
-0.950018,
-0.950079,
-0.949995,
-0.950089,
-0.949996,
-0.950037
],
"bond_order_sums": [
1.906653,
0.78927,
2.233121,
2.233091,
5.564... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:36.711881+00:00",
"license": null
} | 16 | [
"Ir",
"O",
"W"
] | 3 | {
"Ir": 2,
"W": 2,
"O": 12
} | {
"Ir": 1,
"W": 1,
"O": 6
} | IrWO6 | ABC6 | Ir-O-W | 206.202943 | 7.602831 | 12.887684 | {
"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": [
[
5.4125955497,
0,
0
],
[
-0.0356437595,
5.1616439242,
0
],
[
-0.0853543388,
5.3693293235,
7.3807626922
... | -299.380851 | [
[
-2.97033286,
1.40612626,
-0.42586423
],
[
1.37909924,
-1.71418344,
-1.84546492
],
[
-0.32475808,
1.47152398,
-0.06174114
],
[
2.48195439,
-1.1698693,
0.4821614
],
[
1.13714151,
-0.64420388,
-0.16322471
],
[
0.16617091,
-1.4696... | [
-95.62506357,
-62.48356733,
-26.29127175,
-7.98148494,
0.99254667,
-12.64613065
] | matpes-20240214_1047152_5 | 0 | r2SCAN | null | -5.215855 | [
3.3138238789,
2.8715989188,
1.5081984626,
2.7858878995,
1.3170921603,
1.5714616814,
1.2850042705,
0.6436040685,
1.4474356761,
0.8129161658,
1.2729898212,
0.8853257555,
1.8832832283,
1.11109089,
1.4437326763,
1.2817737676
] | [
6.786552,
6.821828,
10.955358,
10.947729,
6.918216,
6.793807,
6.874696,
6.876078,
6.871647,
6.899575,
6.858645,
6.911163,
6.906775,
6.914323,
6.863286,
6.800323
] | [
1.105031,
-1.176274,
0.003399,
-0.010068,
0.044446,
-0.439686,
0.134282,
-0.183949,
0.131445,
-0.168338,
-0.155333,
0.109833,
-0.082153,
-0.078102,
0.221538,
0.340691
] | {
"original_mp_id": "mp-1047152",
"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"
} | 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 14:57:39.535058+00:00",
"license": null
} | 11 | [
"Mg",
"Mo",
"O",
"Sr"
] | 4 | {
"Sr": 2,
"Mg": 1,
"Mo": 2,
"O": 6
} | {
"Sr": 2,
"Mg": 1,
"Mo": 2,
"O": 6
} | Sr2Mg(MoO3)2 | AB2C2D6 | Mg-Mo-O-Sr | 150.138828 | 5.390892 | 13.648984 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.97299422,
1e-7,
1.3e-7
],
[
2.98649604,
-4.18127902,
2.50347265
],
[
2.98649592,
-4.65403304,
-3.2250... | -145.714251 | [
[
-0.00003384,
-0.08444499,
-0.03020413
],
[
0.00003384,
0.08444499,
0.03020413
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00011,
0.18872019,
0.26650978
],
[
-0.00011,
-0.18872019,
-0.26650978
],
[
... | [
-80.65847663,
-57.08694964,
-80.52904549,
-2.31301769,
-0.10887303,
-0.01929019
] | mp-2217968 | 0.7528 | r2SCAN | -2.124678 | -5.130989 | [
0.0896841511,
0.0896841511,
0,
0,
0,
0.3265620692,
0.3265620692,
0.2896005737,
0.2879525674,
0.2879525674,
0.2896005737
] | [
8.43325,
8.433176,
6.283436,
10.257006,
10.247077,
7.347512,
7.347524,
7.411743,
7.41376,
7.413766,
7.41175
] | [
0.036427,
0.036427,
0.007081,
2.606651,
2.51339,
0.09957,
0.09957,
0.150052,
0.15039,
0.15039,
0.150052
] | {
"original_mp_id": "mp-2217968",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.783764,
0.783764,
0.689915,
1.023428,
1.013782,
-0.635381,
-0.635381,
-0.75608,
-0.755865,
-0.755865,
-0.75608
] | {
"partial_charges": [
1.436159,
1.436159,
1.432382,
1.52224,
1.503166,
-1.164078,
-1.164078,
-1.250519,
-1.250456,
-1.250456,
-1.250519
],
"bond_order_sums": [
1.720133,
1.720133,
1.405131,
3.260832,
3.478312,
1.640226,
1.640226,
2.17962... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:45.856873+00:00",
"license": null
} | 24 | [
"Eu",
"Mo",
"O",
"Tl"
] | 4 | {
"Eu": 2,
"Tl": 2,
"Mo": 4,
"O": 16
} | {
"Eu": 1,
"Tl": 1,
"Mo": 2,
"O": 8
} | EuTl(MoO4)2 | ABC2D8 | Eu-Mo-O-Tl | 391.009431 | 5.743564 | 16.29206 | {
"crystal_system": "Tetragonal",
"symbol": "P4/nnc",
"number": 126,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.369416,
0,
0
],
[
0,
6.369416,
0
],
[
0,
0,
9.638024
]
],
"pbc": [
true,
tr... | -441.022655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.4683722,
0.83676749,
0.70235253
],
[
-0.83676749,
0.4683... | [
-67.10759235,
-67.10759235,
-73.05544986,
0,
0,
0
] | mp-510531 | 0.4764 | r2SCAN | -2.318501 | -5.439108 | [
0,
0,
0,
0,
0,
0,
0,
0,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694,
1.1886342694
] | [
14.767108,
14.767108,
12.161006,
12.161006,
9.351239,
9.351239,
9.351239,
9.351239,
7.046152,
7.046199,
7.046152,
7.046152,
7.046199,
7.046199,
7.046152,
7.046199,
7.046199,
7.046152,
7.046199,
7.046199,
7.046152,
7.046152,
7.046199,
7.046152
] | [
6.116742,
6.116742,
-0.00324,
-0.00324,
0.009723,
0.009723,
0.009723,
0.009723,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618,
-0.016618
] | {
"original_mp_id": "mp-510531",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.304706,
1.304706,
0.481315,
0.481315,
1.58916,
1.58916,
1.58916,
1.58916,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542,
-0.620542
] | {
"partial_charges": [
2.326268,
2.326268,
0.805851,
0.805851,
2.314079,
2.314079,
2.314079,
2.314079,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
-0.970034,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:57.415558+00:00",
"license": null
} | 9 | [
"Li",
"O",
"Ta"
] | 3 | {
"Li": 1,
"Ta": 2,
"O": 6
} | {
"Li": 1,
"Ta": 2,
"O": 6
} | LiTa2O6 | AB2C6 | Li-O-Ta | 137.450976 | 5.615629 | 15.272331 | {
"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": [
[
5.8407086597,
0,
0
],
[
0.5942327311,
4.7908587237,
0
],
[
2.780055589,
1.5397983554,
4.9121194529
... | -156.619315 | [
[
0.00863467,
-0.45974588,
-0.26182944
],
[
2.9624914,
2.08853073,
2.05328046
],
[
-2.77866527,
-4.97866002,
-1.36224278
],
[
0.89155957,
0.76691412,
-0.46009859
],
[
-0.04326804,
0.91656451,
0.81944083
],
[
0.15899968,
-1.07198... | [
28.03089131,
48.59773862,
18.59949485,
-17.37302758,
87.99744175,
25.67061636
] | matpes-20240214_1222341_0 | 0.2412 | r2SCAN | null | -6.178896 | [
0.5291459981,
4.1658464389,
5.8620595075,
1.2628247887,
1.2302218898,
1.320459722,
1.466326475,
3.7292340919,
4.2361041329
] | [
2.073649,
8.210502,
8.138871,
7.221353,
7.184293,
7.115291,
7.154389,
6.94335,
6.958304
] | [
-0.00031,
-0.03042,
-0.041571,
0.006564,
0.018615,
0.102177,
0.081775,
0.421496,
0.441674
] | {
"original_mp_id": "mp-1222341",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 644,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.455654,
1.649189,
1.656737,
-0.649815,
-0.653405,
-0.644426,
-0.678929,
-0.598009,
-0.536996
] | {
"partial_charges": [
0.874141,
2.337696,
2.467083,
-1.039036,
-1.00299,
-0.987497,
-1.021702,
-0.850696,
-0.776999
],
"bond_order_sums": [
0.360661,
4.444948,
4.100167,
1.993908,
2.076826,
1.831659,
1.854443,
1.793802,
1.874951
],
"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 14:56:35.176189+00:00",
"license": null
} | 4 | [
"La",
"Ta"
] | 2 | {
"La": 3,
"Ta": 1
} | {
"La": 3,
"Ta": 1
} | La3Ta | AB3 | La-Ta | 109.909293 | 9.029672 | 27.477323 | {
"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": [
[
14.8919127983,
0,
0
],
[
-0.1770569077,
2.978907089,
0
],
[
-1.9527368028,
-1.9594028554,
2.4775759273
... | -135.277649 | [
[
-0.24671137,
-0.06353504,
-0.38217826
],
[
0.52964146,
0.04356796,
0.54272193
],
[
0.150103,
0.01077728,
0.01517516
],
[
-0.4330331,
0.00918979,
-0.17571884
]
] | [
37.97989738,
101.56147363,
31.31457108,
30.22460156,
10.51473276,
-28.55893611
] | matpes-20240214_1185109_28 | 0 | r2SCAN | null | -4.372872 | [
0.4593075482,
0.7595823435,
0.1512525896,
0.467417617
] | [
10.752066,
10.810877,
11.017493,
11.419564
] | [
0.112154,
0.08417,
-0.097478,
0.460785
] | {
"original_mp_id": "mp-1185109",
"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"
} | [
0.00932,
0.000011,
0.007751,
-0.017083
] | {
"partial_charges": [
0.195608,
0.207009,
-0.045128,
-0.357489
],
"bond_order_sums": [
4.098832,
4.252959,
4.045639,
4.89879
],
"spin_moments": [
0.09838,
0.069369,
-0.106213,
0.498094
],
"dipoles": [
[
0.154141,
0.007688,
0.103682
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:21.018120+00:00",
"license": null
} | 10 | [
"F",
"K",
"Mn",
"Rb"
] | 4 | {
"K": 1,
"Rb": 2,
"Mn": 1,
"F": 6
} | {
"K": 1,
"Rb": 2,
"Mn": 1,
"F": 6
} | KRb2MnF6 | ABC2D6 | F-K-Mn-Rb | 185.203249 | 3.39779 | 18.520325 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.297161,
0,
0
],
[
0,
6.297161,
0
],
[
-3.14858,
-3.14858,
4.670453
]
],
"pbc": [
... | -97.229989 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.40718457,
-0.40718457,
0
],
[
0.40718457,
0.40718457,
0
],
[
0.40718457,
-0.40718457,
0
],
[
-0.40718457,
0.40718457,
0
],
[
-2... | [
-37.36096614,
-37.36096614,
-26.76322495,
-0.00000287,
-0.00000287,
0
] | mp-1205717 | 0.855 | r2SCAN | -2.995253 | -4.062844 | [
0,
0,
0,
0,
0.5758459413,
0.5758459413,
0.5758459413,
0.5758459413,
0.19287337,
0.19287337
] | [
8.113967,
8.077609,
8.077609,
11.025999,
7.755944,
7.755944,
7.761972,
7.761972,
7.834493,
7.834493
] | [
0.003012,
0.000574,
0.000574,
3.74072,
0.024423,
0.024423,
0.025731,
0.025731,
0.077407,
0.077407
] | {
"original_mp_id": "mp-1205717",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.884784,
0.700996,
0.700996,
0.76019,
-0.482879,
-0.482879,
-0.48325,
-0.48325,
-0.557354,
-0.557354
] | {
"partial_charges": [
0.898362,
0.915626,
0.915626,
1.565996,
-0.677527,
-0.677527,
-0.6778,
-0.6778,
-0.792478,
-0.792478
],
"bond_order_sums": [
0.895174,
0.591921,
0.591921,
2.685915,
0.967523,
0.967523,
0.967768,
0.967768,
0.854116,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:50.856954+00:00",
"license": null
} | 2 | [
"Li",
"U"
] | 2 | {
"Li": 1,
"U": 1
} | {
"Li": 1,
"U": 1
} | LiU | AB | Li-U | 47.342334 | 8.592354 | 23.671167 | {
"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": [
[
4.1775491094,
0,
0
],
[
-1.3547182691,
2.0676562794,
0
],
[
0.2988548879,
-0.1159267189,
5.4808732065
... | -80.810471 | [
[
-0.29581792,
-0.20697626,
-0.35453747
],
[
0.29581792,
0.20697626,
0.35453747
]
] | [
-16.28697211,
126.02248168,
-6.95614764,
3.4614712,
5.39457206,
-135.5629344
] | matpes-20240214_1185249_28 | 0 | r2SCAN | null | -2.840202 | [
0.506008134,
0.506008134
] | [
2.166778,
14.833222
] | [
-0.010137,
3.004302
] | {
"original_mp_id": "mp-1185249",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 672,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.052057,
-0.052057
] | {
"partial_charges": [
0.329564,
-0.329564
],
"bond_order_sums": [
0.974493,
7.28172
],
"spin_moments": [
-0.046812,
3.040977
],
"dipoles": [
[
0.007118,
0.023303,
0.035641
],
[
0.007926,
-0.006456,
0.086309
]
],
"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 14:56:10.091242+00:00",
"license": null
} | 2 | [
"B",
"Zr"
] | 2 | {
"Zr": 1,
"B": 1
} | {
"Zr": 1,
"B": 1
} | ZrB | AB | B-Zr | 28.553016 | 5.933983 | 14.276508 | {
"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": [
[
3.1116587801,
0,
0
],
[
-0.6092242109,
3.090151023,
0
],
[
-0.5947355163,
0.3390681875,
2.9694793744
... | -30.292773 | [
[
0.05783964,
-0.2254396,
-0.11480165
],
[
-0.05783964,
0.2254396,
0.11480165
]
] | [
24.64243649,
20.77146936,
27.98121851,
104.81687302,
-56.19710242,
-48.69491316
] | matpes-20240214_451_44 | 0 | r2SCAN | null | -6.217186 | [
0.2595146548,
0.2595146548
] | null | null | {
"original_mp_id": "mp-451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 61,
"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 14:56:32.321450+00:00",
"license": null
} | 2 | [
"C",
"Hf"
] | 2 | {
"Hf": 1,
"C": 1
} | {
"Hf": 1,
"C": 1
} | HfC | AB | C-Hf | 27.380616 | 11.553204 | 13.690308 | {
"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": [
[
3.0845447314,
0,
0
],
[
-0.2684386397,
3.0936477566,
0
],
[
0.9408813821,
-0.1476046467,
2.8693351833
... | -55.148632 | [
[
-0.92426619,
-0.02641614,
-0.7309064
],
[
0.92426619,
0.02641614,
0.7309064
]
] | [
60.37634676,
-91.58881046,
63.41524095,
-15.39232314,
165.58959925,
-73.74926542
] | matpes-20240214_1002124_83 | 0 | r2SCAN | null | -7.027791 | [
1.1786390321,
1.1786390321
] | [
8.162302,
5.837698
] | [
-0.000002,
0.000001
] | {
"original_mp_id": "mp-1002124",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 74,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.626913,
-0.626913
] | {
"partial_charges": [
1.389147,
-1.389147
],
"bond_order_sums": [
4.023308,
3.500636
],
"spin_moments": [
-0.000002,
0.000002
],
"dipoles": [
[
0.027592,
-0.011496,
0.018302
],
[
0.122202,
-0.017215,
0.048976
]
],
"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 14:57:09.568151+00:00",
"license": null
} | 10 | [
"Mo",
"O"
] | 2 | {
"Mo": 2,
"O": 8
} | {
"Mo": 1,
"O": 4
} | MoO4 | AB4 | Mo-O | 175.209336 | 3.031604 | 17.520934 | {
"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": [
[
8.9982770647,
0,
0
],
[
3.3380720865,
4.1968260891,
0
],
[
1.5977050969,
0.7259531691,
4.6395612211
... | -111.292865 | [
[
0.47235102,
-1.00121039,
-0.52207823
],
[
3.84605145,
-0.92469221,
3.55045036
],
[
-0.15192101,
-0.30077785,
-1.49928885
],
[
-2.73245804,
-1.80726234,
-1.91134201
],
[
-0.0874499,
0.54596648,
-1.25832571
],
[
-0.62281637,
1.3... | [
-92.53210349,
-19.14580802,
-90.13215264,
-50.2464029,
-22.02240433,
3.30668006
] | matpes-20240214_1180203_12 | 0.1329 | r2SCAN | null | -4.465384 | [
1.2239703466,
5.3153424347,
1.5366894169,
3.7928554395,
1.3744491532,
2.5550483232,
0.3792153077,
1.2657918207,
2.5595684242,
3.0839112291
] | [
9.404398,
9.370854,
7.044696,
6.194331,
6.779658,
6.783707,
6.978669,
6.780007,
6.77423,
5.88945
] | [
-0.034705,
-0.071157,
0.055951,
0.710136,
0.068637,
0.061958,
0.048875,
0.096495,
0.040996,
1.022814
] | {
"original_mp_id": "mp-1180203",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 27,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.538195,
1.5904,
-0.600556,
-0.059411,
-0.512252,
-0.507269,
-0.571739,
-0.486386,
-0.506186,
0.115204
] | {
"partial_charges": [
2.225412,
2.151946,
-0.915892,
-0.098869,
-0.665998,
-0.682496,
-0.874955,
-0.672092,
-0.637349,
0.170294
],
"bond_order_sums": [
4.119735,
4.41229,
1.905681,
2.152805,
1.695766,
1.592556,
1.811044,
1.796848,
1.5009... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:58:18.869593+00:00",
"license": null
} | 16 | [
"Ba",
"Mg",
"Sr"
] | 3 | {
"Ba": 1,
"Sr": 1,
"Mg": 14
} | {
"Ba": 1,
"Sr": 1,
"Mg": 14
} | BaSrMg14 | ABC14 | Ba-Mg-Sr | 426.389275 | 2.201193 | 26.64933 | {
"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": [
[
6.76422819,
0.03382356,
0
],
[
-3.35282204,
5.80725741,
0
],
[
0,
0,
10.82343123
]
],
"pb... | -99.379977 | [
[
0.0738127,
0.04261578,
0
],
[
0.04623802,
0.02669553,
0
],
[
-0.04082828,
-0.02357222,
0
],
[
-0.0316241,
-0.01825818,
0
],
[
-0.01994834,
-0.01642443,
0
],
[
0.06630461,
0.01245432,
0
],
[
-0.02419814,
-0.0090... | [
-1.31340343,
-10.13741739,
-3.44231184,
0,
0,
7.64182148
] | mp-1026581 | 0 | r2SCAN | 0.122622 | -1.618822 | [
0.0852315633,
0.0533910649,
0.0471444377,
0.036516364,
0.0258398562,
0.067464149,
0.0258398514,
0.0674641423,
0.0804649187,
0.0804649187,
0.0804649215,
0.0804649215,
0.0517951031,
0.0517951031,
0.0713924004,
0.0713924004
] | [
9.581793,
9.041005,
8.050993,
8.049054,
8.437949,
8.191752,
8.430808,
8.193014,
8.159459,
8.159459,
8.160597,
8.160597,
7.822432,
7.822432,
7.869325,
7.869325
] | [
-0.000108,
-0.000046,
0.000015,
0.000012,
-0.000033,
0.000006,
-0.000033,
0.000006,
0.000004,
0.000004,
0.000004,
0.000004,
0.000016,
0.000016,
-0.000017,
-0.000017
] | {
"original_mp_id": "mp-1026581",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.211931,
-0.090065,
0.014196,
0.01243,
0.023804,
0.001158,
0.023808,
0.00116,
0.014054,
0.014054,
0.014056,
0.014056,
0.0453,
0.0453,
0.03931,
0.03931
] | {
"partial_charges": [
0.077567,
0.337378,
0.030628,
0.019714,
-0.106778,
-0.001864,
-0.106789,
-0.001861,
-0.063477,
-0.063477,
-0.06347,
-0.06347,
-0.012955,
-0.012955,
0.015905,
0.015905
],
"bond_order_sums": [
2.804171,
2.337165,
1.97... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:00.229320+00:00",
"license": null
} | 20 | [
"Mo",
"N",
"Ru"
] | 3 | {
"Mo": 4,
"Ru": 4,
"N": 12
} | {
"Mo": 1,
"Ru": 1,
"N": 3
} | MoRuN3 | ABC3 | Mo-N-Ru | 296.142743 | 5.361182 | 14.807137 | {
"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": [
[
8.3264139583,
0,
0
],
[
-2.127010598,
5.1538008017,
0
],
[
-1.8944205799,
-3.2373022372,
6.9010546588
... | -308.340292 | [
[
-2.16950454,
0.70245758,
-0.47579197
],
[
1.28936521,
-0.35416881,
-0.53016896
],
[
-1.18171732,
-0.61924515,
2.47664881
],
[
1.43420668,
1.61846099,
-1.24131624
],
[
-0.23499281,
-0.68543169,
0.945427
],
[
-0.82376241,
-2.204... | [
27.56888795,
-96.07092588,
-65.84206461,
-0.73911645,
35.44953674,
-41.5856693
] | matpes-20240214_1247498_0 | 0 | r2SCAN | null | -5.012376 | [
2.3295009336,
1.4383940061,
2.813131655,
2.4934375438,
1.1911634794,
2.7600566499,
1.9645238173,
1.8046041802,
0.6174919162,
1.4758192217,
1.7122803821,
2.343666834,
1.7590994467,
1.8836872983,
2.0876684186,
1.519852257,
1.6815780979,
1.1535929036,
1.4781026413,
0.8319752271
] | [
10.090395,
10.011785,
10.051015,
10.08833,
12.789919,
12.833504,
12.758697,
12.665855,
5.888747,
5.869564,
6.307142,
6.32796,
5.897488,
5.882704,
6.164756,
6.171243,
6.132987,
6.097256,
5.961907,
6.008747
] | [
-0.000151,
0.000035,
0.000127,
-0.000005,
0.000632,
0.000021,
0.002129,
0.000208,
0.000602,
0.000013,
0.000072,
0.000049,
0.000298,
0.000016,
0.000055,
0.000047,
-0.000008,
0.000043,
0.000053,
0.000047
] | {
"original_mp_id": "mp-1247498",
"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"
} | [
1.308595,
1.39874,
1.377024,
1.314026,
0.933906,
0.907935,
0.92077,
1.058311,
-0.660924,
-0.688315,
-0.87915,
-0.855582,
-0.734078,
-0.745471,
-0.851379,
-0.830335,
-0.775993,
-0.738761,
-0.718618,
-0.740702
] | {
"partial_charges": [
1.496909,
1.567319,
1.521362,
1.474434,
1.036077,
0.949239,
1.111326,
1.219271,
-0.742015,
-0.704107,
-1.058946,
-1.079525,
-0.702725,
-0.698495,
-0.982588,
-0.976475,
-0.945782,
-0.939768,
-0.745328,
-0.800184
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:03.930362+00:00",
"license": null
} | 6 | [
"Ce",
"Ir",
"Pt"
] | 3 | {
"Ce": 2,
"Ir": 2,
"Pt": 2
} | {
"Ce": 1,
"Ir": 1,
"Pt": 1
} | CeIrPt | ABC | Ce-Ir-Pt | 184.979101 | 9.46914 | 30.82985 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.1446124181,
0,
0
],
[
-1.689772045,
14.2753963706,
0
],
[
-1.4392876929,
-0.9943712832,
1.5909776036
... | -260.042908 | [
[
0.11179595,
0.60687529,
0.86584926
],
[
-0.12303776,
-0.60904182,
-0.86372501
],
[
-1.06509119,
0.26220478,
-0.91824221
],
[
1.06664449,
-0.26034409,
0.91674478
],
[
-0.18052918,
0.00463554,
-0.00680306
],
[
0.19021767,
-0.004... | [
13.48212207,
-22.14509382,
68.65051772,
-107.54701049,
-197.65713214,
128.9334214
] | matpes-20240214_1226519_1 | 0 | r2SCAN | null | -4.104086 | [
1.0632454529,
1.0639977076,
1.4305031793,
1.430360271,
0.1807167803,
0.1903671561
] | [
11.171718,
11.171346,
9.276863,
9.275971,
10.551956,
10.552146
] | [
-1.511344,
1.512385,
0.115179,
-0.118541,
-0.006109,
0.00633
] | {
"original_mp_id": "mp-1226519",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 524,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.045933,
-0.045893,
0.019529,
0.019639,
0.026246,
0.026413
] | {
"partial_charges": [
0.545729,
0.546052,
-0.172504,
-0.171835,
-0.373554,
-0.373889
],
"bond_order_sums": [
4.709517,
4.706888,
4.318866,
4.316734,
4.04474,
4.045553
],
"spin_moments": [
-1.578962,
1.57992,
0.102561,
-0.106042,
-0.017009,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:22.866045+00:00",
"license": null
} | 4 | [
"Pb",
"Pt",
"Y"
] | 3 | {
"Y": 2,
"Pt": 1,
"Pb": 1
} | {
"Y": 2,
"Pt": 1,
"Pb": 1
} | Y2PtPb | ABC2 | Pb-Pt-Y | 1,444.528472 | 0.666842 | 361.132118 | {
"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": [
[
12.9516307563,
0,
0
],
[
-0.7376721837,
13.9313097521,
0
],
[
-5.4972637041,
6.9023510344,
8.0058915602... | -140.909659 | [
[
-1.97126197,
1.94104427,
3.17646062
],
[
-0.18027375,
0.23640664,
0.25289493
],
[
1.98891075,
-1.9513123,
-3.19271859
],
[
0.16262497,
-0.2261386,
-0.23663695
]
] | [
0.97732667,
-0.190306,
3.16547702,
1.01517263,
-1.8022453,
-0.48106829
] | matpes-20240214_1096689_16 | 0.5423 | r2SCAN | null | -2.358727 | [
4.2122949425,
0.3903108633,
4.2375509034,
0.3654895257
] | [
9.482269,
10.099527,
11.149905,
15.268299
] | [
0.103298,
0.877109,
0.017286,
1.002307
] | {
"original_mp_id": "mp-1096689",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.50313,
0.340471,
-0.297657,
-0.545944
] | {
"partial_charges": [
1.316967,
0.703014,
-0.888884,
-1.131096
],
"bond_order_sums": [
2.929209,
1.877849,
2.420352,
2.401142
],
"spin_moments": [
0.117801,
1.183834,
0.003043,
0.693556
],
"dipoles": [
[
0.064433,
-0.073453,
-0.039274
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:40.054247+00:00",
"license": null
} | 2 | [
"Pd",
"Ti"
] | 2 | {
"Ti": 1,
"Pd": 1
} | {
"Ti": 1,
"Pd": 1
} | TiPd | AB | Pd-Ti | 35.664404 | 7.183622 | 17.832202 | {
"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": [
[
2.8594315754,
0,
0
],
[
-0.1817707886,
3.0355982486,
0
],
[
-0.261702154,
-0.0123793594,
4.1087618681
... | -36.261689 | [
[
0.06777171,
1.20823007,
0.07262723
],
[
-0.06777171,
-1.20823007,
-0.07262723
]
] | [
-34.43006644,
-150.15266054,
-52.2789576,
3.79518518,
30.99516935,
4.72707096
] | matpes-20240214_1056985_0 | 0 | r2SCAN | null | -4.794536 | [
1.2123067356,
1.2123067356
] | [
8.89735,
11.10265
] | [
0.884506,
0.095652
] | {
"original_mp_id": "mp-1056985",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.014671,
-0.014671
] | {
"partial_charges": [
0.564052,
-0.564052
],
"bond_order_sums": [
3.29505,
3.777574
],
"spin_moments": [
0.916847,
0.06331
],
"dipoles": [
[
0.002242,
0.050527,
0.000664
],
[
-0.004083,
-0.053416,
-0.001798
]
],
"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 14:56:25.483904+00:00",
"license": null
} | 3 | [
"O",
"Sr"
] | 2 | {
"Sr": 1,
"O": 2
} | {
"Sr": 1,
"O": 2
} | SrO2 | AB2 | O-Sr | 54.363677 | 3.653757 | 18.121226 | {
"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": [
[
3.523212046,
0,
0
],
[
0.0102433433,
4.4925887789,
0
],
[
-0.1443671491,
0.7414995237,
3.434577906
... | -32.79072 | [
[
-0.38081296,
0.20404908,
0.03851059
],
[
0.30601029,
0.85524862,
0.00091252
],
[
0.07480267,
-1.0592977,
-0.03942311
]
] | [
-37.65553778,
40.84076394,
-26.56911564,
6.8748744,
18.32673151,
10.95226912
] | matpes-20240214_2697_12 | 3.234 | r2SCAN | null | -4.347068 | [
0.4337483177,
0.9083464825,
1.0626670402
] | [
8.375988,
6.796849,
6.827163
] | [
0,
0,
0
] | {
"original_mp_id": "mp-2697",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 143,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.07575,
-0.511627,
-0.564123
] | {
"partial_charges": [
1.421029,
-0.697827,
-0.723203
],
"bond_order_sums": [
1.59021,
1.95987,
2.060641
],
"spin_moments": [
0,
0,
0
],
"dipoles": [
[
0.022211,
-0.006393,
-0.004745
],
[
0.023269,
-0.09207,
0.033537
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:05.224119+00:00",
"license": null
} | 14 | [
"Mo",
"Re",
"Te"
] | 3 | {
"Re": 2,
"Te": 8,
"Mo": 4
} | {
"Re": 1,
"Te": 4,
"Mo": 2
} | Re(Te2Mo)2 | AB2C4 | Mo-Re-Te | 574.678312 | 5.134585 | 41.048451 | {
"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": [
[
7.2973504856,
0,
0
],
[
1.1212387108,
7.0268309146,
0
],
[
0.2256769417,
3.27860831,
11.2072768073
... | -403.849047 | [
[
-0.28865537,
0.25267596,
1.59967892
],
[
-1.04446563,
0.17206261,
-0.90779288
],
[
1.77212315,
-0.4953931,
0.29531418
],
[
-0.35336296,
-0.03664581,
0.72843383
],
[
0.43388749,
0.23905986,
-1.12671712
],
[
-0.0094575,
0.562636... | [
3.58556515,
-3.85841395,
16.17105924,
-16.03990837,
3.09129881,
51.68663453
] | matpes-20240214_1219145_0 | 0 | r2SCAN | null | -3.348899 | [
1.645034866,
1.3944898375,
1.8636108089,
0.8104468777,
1.2308125118,
1.071966494,
0.6958840215,
1.3579257227,
0.8162107211,
1.5699968886,
1.5953251804,
0.8121195226,
1.1139946536,
1.3468056823
] | [
12.932255,
12.936238,
6.372144,
6.051062,
6.252869,
6.341954,
6.22839,
6.303294,
6.41378,
6.3514,
11.501753,
11.43433,
11.406508,
11.474022
] | [
0.783684,
0.297762,
0.01844,
0.002036,
0.002938,
-0.030086,
0.005586,
0.070993,
0.018163,
-0.012136,
-0.160604,
0.773379,
-0.163139,
-0.179081
] | {
"original_mp_id": "mp-1219145",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 487,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.000002,
-0.013863,
-0.147169,
-0.068644,
-0.143495,
-0.127115,
-0.147817,
-0.111709,
-0.2027,
-0.190808,
0.293525,
0.282011,
0.314132,
0.263654
] | {
"partial_charges": [
-0.25877,
-0.188642,
-0.161496,
0.130753,
-0.022612,
-0.068057,
0.060936,
-0.057733,
-0.143136,
-0.060751,
0.128357,
0.131731,
0.298068,
0.211351
],
"bond_order_sums": [
5.242903,
5.430303,
2.675903,
4.149096,
3.895... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:30.260882+00:00",
"license": null
} | 4 | [
"H",
"Tc"
] | 2 | {
"Tc": 3,
"H": 1
} | {
"Tc": 3,
"H": 1
} | Tc3H | AB3 | H-Tc | 51.927054 | 9.433853 | 12.981763 | {
"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": [
[
4.1896444245,
0,
0
],
[
2.0959510237,
3.6289511179,
0
],
[
2.0941186696,
1.2094006469,
3.4153514382
... | -78.76113 | [
[
3.52583502,
0.54331345,
-0.90349088
],
[
-0.92964746,
-0.14176413,
0.94670192
],
[
-0.25886087,
1.04394172,
0.63890705
],
[
-2.33732669,
-1.44549105,
-0.68211808
]
] | [
191.14827405,
103.93979589,
-1.9952046,
-3.64807352,
-54.53802094,
-36.33930899
] | matpes-20240214_972237_1 | 0 | r2SCAN | null | -4.650442 | [
3.6800812306,
1.3343859988,
1.2510097855,
2.8315765055
] | [
12.832193,
12.827733,
13.041691,
1.298382
] | [
0.001777,
0.002186,
-0.00048,
0.000017
] | {
"original_mp_id": "mp-972237",
"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"
} | [
0.038961,
0.057908,
-0.018268,
-0.078601
] | {
"partial_charges": [
0.059783,
0.099362,
-0.111222,
-0.047924
],
"bond_order_sums": [
4.944869,
4.72418,
5.818406,
1.433182
],
"spin_moments": [
0.00175,
0.002148,
-0.000412,
0.000015
],
"dipoles": [
[
0.057488,
0.01848,
-0.002966
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:45.334647+00:00",
"license": null
} | 16 | [
"Cd",
"Mg",
"Ni"
] | 3 | {
"Mg": 12,
"Cd": 2,
"Ni": 2
} | {
"Mg": 6,
"Cd": 1,
"Ni": 1
} | Mg6CdNi | ABC6 | Cd-Mg-Ni | 321.042547 | 3.278581 | 20.065159 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.906335,
0,
0
],
[
0,
6.141094,
0
],
[
0,
0,
10.655152
]
],
"pbc": [
true,
t... | -113.688769 | [
[
0,
-0.02861047,
0.03903897
],
[
0,
0.02861047,
0.03903897
],
[
0,
0,
0.04044513
],
[
0,
0.0746908,
-0.07647264
],
[
0,
-0.0746908,
-0.07647264
],
[
0,
0,
-0.01828336
],
[
0,
-0.02861047,
0.03903897
],
[... | [
-23.25186187,
-10.42848201,
-18.20399838,
0,
0,
0
] | mp-1021760 | 0 | r2SCAN | 0.031718 | -1.962738 | [
0.048400415,
0.048400415,
0.04044513,
0.1068961191,
0.1068961191,
0.01828336,
0.048400415,
0.048400415,
0.04044513,
0.1068961191,
0.1068961191,
0.01828336,
0.00565928,
0.00565928,
0.0470463,
0.0470463
] | [
6.726608,
6.726608,
7.994475,
6.705645,
6.705645,
8.125291,
6.726608,
6.726608,
7.994475,
6.705645,
6.705645,
8.125291,
14.398018,
14.398018,
18.617714,
18.617714
] | [
-0.000002,
-0.000002,
-0.000005,
0.000001,
0.000001,
-0.000001,
-0.000002,
-0.000002,
-0.000005,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-1021760",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.027364,
0.027364,
0.008045,
0.024154,
0.024154,
0.007239,
0.027364,
0.027364,
0.008045,
0.024154,
0.024154,
0.007239,
0.041796,
0.041796,
-0.160116,
-0.160116
] | {
"partial_charges": [
0.367217,
0.367217,
0.098412,
0.39503,
0.39503,
0.08961,
0.367217,
0.367217,
0.098412,
0.39503,
0.39503,
0.08961,
-0.732502,
-0.732502,
-0.980013,
-0.980013
],
"bond_order_sums": [
1.995736,
1.995736,
2.106589,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:05.313796+00:00",
"license": null
} | 2 | [
"P",
"Sm"
] | 2 | {
"Sm": 1,
"P": 1
} | {
"Sm": 1,
"P": 1
} | SmP | AB | P-Sm | 58.574981 | 5.140621 | 29.28749 | {
"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": [
[
4.1056672379,
0,
0
],
[
-1.3184172436,
3.9442954756,
0
],
[
0.958028975,
1.2635708666,
3.617087098
... | -47.53854 | [
[
-0.03843329,
0.23455686,
0.25459457
],
[
0.03843329,
-0.23455686,
-0.25459457
]
] | [
28.2129743,
8.34629002,
22.49252394,
0.24913777,
28.92414984,
12.48275407
] | matpes-20240214_710_21 | 0 | r2SCAN | null | -3.874064 | [
0.3482993446,
0.3482993446
] | [
14.435705,
6.564295
] | [
5.328422,
-0.326202
] | {
"original_mp_id": "mp-710",
"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"
} | [
0.834901,
-0.834901
] | {
"partial_charges": [
1.581745,
-1.581745
],
"bond_order_sums": [
2.684007,
3.009313
],
"spin_moments": [
5.332488,
-0.330268
],
"dipoles": [
[
-0.027082,
-0.021282,
-0.031191
],
[
-0.078962,
-0.047749,
-0.065913
]
],
"rsquar... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:47.647432+00:00",
"license": null
} | 4 | [
"Au",
"Pt",
"Yb"
] | 3 | {
"Yb": 2,
"Pt": 1,
"Au": 1
} | {
"Yb": 2,
"Pt": 1,
"Au": 1
} | Yb2PtAu | ABC2 | Au-Pt-Yb | 85.784154 | 14.288124 | 21.446039 | {
"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": [
[
15.6940826624,
0,
0
],
[
-2.5270746511,
3.032213809,
0
],
[
2.7132830413,
-0.851972924,
1.8026495964
... | -175.361585 | [
[
0.56187624,
-0.37278878,
-0.06885065
],
[
0.23786367,
0.37254194,
-0.34001153
],
[
-0.83698343,
0.01154459,
0.53423684
],
[
0.03724352,
-0.01129774,
-0.12537465
]
] | [
12.76044805,
2.73296484,
-13.80836214,
111.70567985,
8.42916807,
-60.04490638
] | matpes-20240214_977553_1 | 0 | r2SCAN | null | -3.847277 | [
0.6778029179,
0.5576508434,
0.993017392,
0.1312765081
] | [
22.809535,
22.873145,
11.286124,
12.031196
] | [
-0.000089,
0.000014,
0,
0.000004
] | {
"original_mp_id": "mp-977553",
"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"
} | [
0.02535,
0.029985,
-0.04594,
-0.009395
] | {
"partial_charges": [
0.816874,
0.734472,
-0.879819,
-0.671527
],
"bond_order_sums": [
3.05762,
2.855602,
3.984555,
3.277414
],
"spin_moments": [
-0.000092,
0.000025,
-0.000006,
0.000003
],
"dipoles": [
[
-0.038726,
-0.030324,
0.047008... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:06.551024+00:00",
"license": null
} | 5 | [
"Cs",
"F",
"Tl"
] | 3 | {
"Cs": 1,
"Tl": 1,
"F": 3
} | {
"Cs": 1,
"Tl": 1,
"F": 3
} | CsTlF3 | ABC3 | Cs-F-Tl | 109.880795 | 5.958493 | 21.976159 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3866972,
-3.3869438,
0.00320134
],
[
3.3866972,
3.3869438,
0.00320134
],
[
-0.00501803,
0,
4.78968562... | -99.278847 | [
[
-0.00082359,
0,
-0.0005836
],
[
-0.00085079,
0,
-0.00060287
],
[
-0.00001774,
0.00172516,
0.00120816
],
[
0.00170985,
0,
-0.00122986
],
[
-0.00001774,
-0.00172516,
0.00120816
]
] | [
-23.13075916,
-23.1505007,
-23.14058514,
0,
0.01399034,
0
] | mp-2695837 | 0 | r2SCAN | -2.342753 | -3.420894 | [
0.0010094005,
0.0010427348,
0.0021062152,
0.0021062152,
0.0021062152
] | [
8.068351,
11.588185,
7.781154,
7.781154,
7.781154
] | [
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-2695837",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.801909,
0.479026,
-0.426978,
-0.426978,
-0.426978
] | {
"partial_charges": [
0.882189,
1.179044,
-0.687078,
-0.687078,
-0.687078
],
"bond_order_sums": [
0.754007,
2.218029,
0.969855,
0.969855,
0.969855
],
"spin_moments": [
0,
0,
0,
0,
0
],
"dipoles": [
[
0.000981,
0,
0.000695
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:33.302020+00:00",
"license": null
} | 3 | [
"C",
"N",
"Si"
] | 3 | {
"Si": 1,
"C": 1,
"N": 1
} | {
"Si": 1,
"C": 1,
"N": 1
} | SiCN | ABC | C-N-Si | 35.520208 | 2.529264 | 11.840069 | {
"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": [
[
3.2735367639,
0,
0
],
[
-1.3751599595,
4.8321457413,
0
],
[
-1.9881808711,
2.4697149777,
2.2455268367
... | -22.655485 | [
[
-1.39064857,
0.66199726,
0.49693264
],
[
1.2490296,
-0.36703123,
1.88128999
],
[
0.14161897,
-0.29496603,
-2.37822263
]
] | [
81.79229755,
9.37256111,
108.57317285,
19.20439094,
24.88723098,
63.60082
] | matpes-20240214_8003_34 | 0 | r2SCAN | null | -3.917518 | [
1.6183590041,
2.2878021969,
2.4006257037
] | [
1.493952,
4.805387,
6.700661
] | [
0.253387,
0.250395,
0.221691
] | {
"original_mp_id": "mp-8003",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 495,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.332636,
-0.010733,
-0.321903
] | {
"partial_charges": [
1.036887,
-0.519631,
-0.517256
],
"bond_order_sums": [
3.930926,
3.508232,
3.451508
],
"spin_moments": [
0.359369,
0.19542,
0.170683
],
"dipoles": [
[
-0.010979,
-0.081112,
-0.082713
],
[
0.010053,
-0.0510... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:58:03.902730+00:00",
"license": null
} | 16 | [
"Mg",
"Nb",
"Zn"
] | 3 | {
"Mg": 14,
"Nb": 1,
"Zn": 1
} | {
"Mg": 14,
"Nb": 1,
"Zn": 1
} | Mg14NbZn | ABC14 | Mg-Nb-Zn | 344.644107 | 2.402248 | 21.540257 | {
"crystal_system": "Hexagonal",
"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.32183745,
0,
0
],
[
-3.16091873,
5.47487125,
0
],
[
0,
0,
9.95757582
]
],
"pbc": [
... | -90.770716 | [
[
0.03194666,
0.01844441,
0
],
[
0.0271118,
0.015653,
0
],
[
0,
-0.03688882,
0
],
[
0,
-0.03130601,
0
],
[
-0.03194666,
0.01844441,
0
],
[
-0.0271118,
0.015653,
0
],
[
-0.10944197,
0.06318635,
-0.0922432
],... | [
-12.92938525,
-12.92938251,
-3.35597774,
0,
0,
1e-8
] | mp-1027996 | 0 | r2SCAN | 0.077183 | -1.950077 | [
0.0368888241,
0.0313060075,
0.03688882,
0.03130601,
0.0368888241,
0.0313060075,
0.1564572388,
0.1564572388,
0.1564572297,
0.1564572297,
0.1564572388,
0.1564572388,
0.06002647,
0.06002647,
0,
0
] | [
7.798797,
7.03693,
7.797808,
7.036848,
7.796078,
7.038172,
6.978923,
6.979039,
6.977638,
6.977593,
6.978105,
6.978147,
8.425046,
8.423578,
17.501168,
14.276131
] | [
0.000065,
0.000005,
0.000065,
0.000005,
0.000064,
0.000005,
0.000028,
0.000028,
0.000028,
0.000028,
0.000028,
0.000028,
0.000073,
0.000073,
0.001399,
0.000158
] | {
"original_mp_id": "mp-1027996",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.007978,
-0.013438,
0.007978,
-0.013438,
0.007985,
-0.013446,
-0.006491,
-0.006491,
-0.006484,
-0.006484,
-0.006484,
-0.006484,
0.028382,
0.028382,
0.015014,
-0.01648
] | {
"partial_charges": [
0.119865,
0.13362,
0.119865,
0.13362,
0.119875,
0.133638,
0.158258,
0.158258,
0.15827,
0.15827,
0.15827,
0.15827,
0.02784,
0.02784,
-0.925262,
-0.840496
],
"bond_order_sums": [
2.047461,
2.141492,
2.047461,
2.14... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:45.564215+00:00",
"license": null
} | 3 | [
"K",
"Mn",
"N"
] | 3 | {
"K": 1,
"Mn": 1,
"N": 1
} | {
"K": 1,
"Mn": 1,
"N": 1
} | KMnN | ABC | K-Mn-N | 55.092022 | 3.256546 | 18.364007 | {
"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": [
[
6.8733084578,
0,
0
],
[
-3.0632046388,
2.3219079266,
0
],
[
2.3856491253,
-0.182317766,
3.4520564067
... | -27.717009 | [
[
-0.08857991,
0.42236193,
0.11079126
],
[
-0.27799163,
0.48254916,
0.13949708
],
[
0.36657153,
-0.90491108,
-0.25028834
]
] | [
68.45408173,
68.46708087,
169.89568373,
-78.33232895,
-2.48487935,
131.17602612
] | matpes-20240214_1246694_4 | 0 | r2SCAN | null | -2.168757 | [
0.4455454002,
0.5741014488,
1.0079102155
] | [
8.355371,
11.970823,
6.673806
] | [
0.186467,
4.421469,
0.313282
] | {
"original_mp_id": "mp-1246694",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.009279,
0.144563,
-1.153842
] | {
"partial_charges": [
0.848906,
0.588957,
-1.437863
],
"bond_order_sums": [
1.50904,
3.376195,
3.063026
],
"spin_moments": [
0.185331,
4.501888,
0.233999
],
"dipoles": [
[
-0.052765,
-0.027275,
-0.015957
],
[
-0.036808,
-0.0463... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:58:06.293062+00:00",
"license": null
} | 14 | [
"Mg",
"Si"
] | 2 | {
"Mg": 6,
"Si": 8
} | {
"Mg": 3,
"Si": 4
} | Mg3Si4 | A3B4 | Mg-Si | 256.454879 | 2.399069 | 18.318206 | {
"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": [
[
-5.83356,
0,
0
],
[
-0.190485,
-5.930877,
0
],
[
2.332653,
1.808221,
7.412392
]
],
"pbc":... | -92.822425 | [
[
0.10205082,
-0.00132791,
-0.06182399
],
[
-0.03200709,
-0.05046085,
-0.03398147
],
[
-0.01174405,
0.09280119,
0.07439419
],
[
-0.02511484,
0.06543727,
-0.03127436
],
[
-0.03013359,
-0.03250302,
0.0245261
],
[
-0.01909879,
-0.0... | [
-11.4740547,
-12.23486925,
-11.06466143,
0.03813358,
-5.038389,
0.50249177
] | mp-1075098 | 0 | r2SCAN | 0.170606 | -3.230604 | [
0.1193245111,
0.0687422104,
0.1195176936,
0.0767520494,
0.0506557908,
0.0884942216,
0.1740040765,
0.2455666314,
0.1505540879,
0.1666056753,
0.0798656252,
0.2344914445,
0.2078939788,
0.1736320796
] | [
6.434244,
6.464878,
6.413543,
6.43535,
6.444706,
6.49012,
4.862978,
5.167121,
5.803613,
5.077127,
4.436899,
5.234602,
5.39241,
5.342411
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0
] | {
"original_mp_id": "mp-1075098",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.434948,
0.435515,
0.421981,
0.423054,
0.404235,
0.328322,
-0.259753,
-0.305493,
-0.411627,
-0.298437,
-0.161783,
-0.35176,
-0.35016,
-0.309042
] | {
"partial_charges": [
0.974079,
0.954055,
0.925477,
0.97745,
0.922644,
0.67972,
-0.514727,
-0.707459,
-1.119926,
-0.584765,
-0.071063,
-0.787206,
-0.893608,
-0.754672
],
"bond_order_sums": [
1.715861,
1.619186,
1.811636,
1.6076,
1.844112... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:14.798246+00:00",
"license": null
} | 2 | [
"As",
"Mn"
] | 2 | {
"Mn": 1,
"As": 1
} | {
"Mn": 1,
"As": 1
} | MnAs | AB | As-Mn | 28.781099 | 7.492313 | 14.390549 | {
"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": [
[
3.2094857257,
0,
0
],
[
-0.0902242085,
3.1592561158,
0
],
[
-0.0344823944,
1.1919525073,
2.8384881663
... | -29.528368 | [
[
0.3404776,
-0.66947221,
0.01939303
],
[
-0.3404776,
0.66947221,
-0.01939303
]
] | [
139.17023394,
108.52212036,
105.67710631,
0.14862516,
0.85170272,
16.76159449
] | matpes-20240214_1009131_19 | 0 | r2SCAN | null | -3.035798 | [
0.751328241,
0.751328241
] | [
12.338163,
5.661837
] | [
3.047791,
-0.305224
] | {
"original_mp_id": "mp-1009131",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 29,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.322987,
-0.322987
] | {
"partial_charges": [
0.301631,
-0.301631
],
"bond_order_sums": [
3.705811,
4.198105
],
"spin_moments": [
2.976807,
-0.234238
],
"dipoles": [
[
0.019673,
0.005019,
0.014993
],
[
-0.02199,
-0.00741,
-0.011941
]
],
"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 14:56:29.781209+00:00",
"license": null
} | 4 | [
"Pr",
"Sb"
] | 2 | {
"Pr": 1,
"Sb": 3
} | {
"Pr": 1,
"Sb": 3
} | PrSb3 | AB3 | Pr-Sb | 139.306006 | 6.033799 | 34.826501 | {
"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": [
[
5.496787946,
0,
0
],
[
2.5137376389,
7.1991375047,
0
],
[
1.8492852905,
0.898744713,
3.5203057769
... | -109.34477 | [
[
0.28688583,
0.43815183,
-0.51764277
],
[
-0.04276009,
-0.52862086,
-0.19066292
],
[
-0.14638578,
0.12282851,
-0.03015472
],
[
-0.09773997,
-0.03235948,
0.7384604
]
] | [
25.85122807,
-26.20455424,
16.54270157,
8.44380062,
-1.67657849,
-8.10805601
] | matpes-20240214_975802_7 | 0 | r2SCAN | null | -2.967591 | [
0.7363657671,
0.5635785553,
0.1934552832,
0.7456031116
] | [
11.589679,
5.228561,
5.428968,
5.752792
] | [
2.432559,
0.024724,
0.009753,
0.021653
] | {
"original_mp_id": "mp-975802",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 296,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.412988,
-0.016821,
-0.137782,
-0.258385
] | {
"partial_charges": [
0.990647,
0.03551,
-0.356461,
-0.669696
],
"bond_order_sums": [
2.669674,
3.611979,
3.493278,
2.733771
],
"spin_moments": [
2.520749,
-0.001625,
-0.013516,
-0.01692
],
"dipoles": [
[
0.003174,
0.106173,
-0.022795
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:54.512355+00:00",
"license": null
} | 3 | [
"C",
"H",
"N"
] | 3 | {
"H": 1,
"C": 1,
"N": 1
} | {
"H": 1,
"C": 1,
"N": 1
} | HCN | ABC | C-H-N | 46.343912 | 0.968339 | 15.447971 | {
"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": [
[
3.923445,
0,
0
],
[
-1.545345,
3.60629,
0
],
[
-1.18905,
-1.803145,
3.275401
]
],
"pbc": ... | -21.562775 | [
[
0.07015826,
0.1063921,
0
],
[
0.30108333,
0.45658037,
0
],
[
-0.37124159,
-0.56297247,
0
]
] | [
-14.93692213,
-28.16632414,
-4.75769149,
0,
0,
-15.43638323
] | matpes-20240214_644385_0 | 7.2384 | r2SCAN | null | -4.547152 | [
0.1274419883,
0.546915721,
0.6743577093
] | [
0.6443,
3.037168,
6.318531
] | [
0,
0.000002,
-0.000002
] | {
"original_mp_id": "mp-644385",
"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"
} | [
0.165946,
0.142465,
-0.308411
] | {
"partial_charges": [
0.201283,
0.12751,
-0.328794
],
"bond_order_sums": [
1.029442,
3.701257,
2.96986
],
"spin_moments": [
0,
0.000002,
-0.000003
],
"dipoles": [
[
-0.027928,
-0.042352,
0
],
[
-0.015947,
-0.024184,
0.000... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:52.888437+00:00",
"license": null
} | 12 | [
"Cr",
"N"
] | 2 | {
"Cr": 4,
"N": 8
} | {
"Cr": 1,
"N": 2
} | CrN2 | AB2 | Cr-N | 246.428351 | 2.156552 | 20.535696 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.969501,
0,
0
],
[
0,
5.603391,
0
],
[
0,
2.75213,
4.903108
]
],
"pbc": [
true,
... | -131.379808 | [
[
0.16808078,
0.2069421,
0.0857786
],
[
0.16808078,
-0.2069421,
-0.0857786
],
[
0.21500984,
-0.14823306,
-0.06392072
],
[
0.21500984,
0.14823306,
0.06392072
],
[
-0.23034151,
0.04952263,
0.01145129
],
[
-0.23034151,
-0.04952263,... | [
-27.73354683,
-29.04830346,
-30.15715639,
0.46751229,
0,
0
] | mp-1016070 | 0 | r2SCAN | 0.160811 | -4.134791 | [
0.2800609747,
0.2800609747,
0.2688645195,
0.2688645195,
0.2358830943,
0.2358830943,
0.0708856193,
0.0708856193,
0.0507622208,
0.0507622208,
0.2506045915,
0.2506045915
] | [
10.192943,
10.192943,
10.186963,
10.186963,
5.88422,
5.88422,
5.913575,
5.913575,
5.916806,
5.916806,
5.905493,
5.905493
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001
] | {
"original_mp_id": "mp-1016070",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.452332,
1.452332,
1.450957,
1.450957,
-0.721866,
-0.721866,
-0.726724,
-0.726724,
-0.728378,
-0.728378,
-0.726321,
-0.726321
] | {
"partial_charges": [
1.77713,
1.77713,
1.777528,
1.777528,
-0.879959,
-0.879959,
-0.891761,
-0.891761,
-0.89446,
-0.89446,
-0.888477,
-0.888477
],
"bond_order_sums": [
3.935723,
3.935723,
3.932567,
3.932567,
2.420422,
2.420422,
2.392174... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:14.746998+00:00",
"license": null
} | 5 | [
"C",
"K",
"O"
] | 3 | {
"K": 3,
"C": 1,
"O": 1
} | {
"K": 3,
"C": 1,
"O": 1
} | K3CO | ABC3 | C-K-O | 143.142831 | 1.685621 | 28.628566 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.231062,
0,
0
],
[
0,
5.231062,
0
],
[
0,
0,
5.231062
]
],
"pbc": [
true,
tr... | -33.223258 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-9.10100896,
-9.10097271,
-9.10100896,
0,
0,
0
] | mp-1070737 | 0.708 | r2SCAN | 0.14589 | -2.428996 | [
0,
0,
0,
0,
0
] | [
8.211654,
8.211652,
8.211653,
4.875531,
7.489511
] | [
0.049628,
0.049626,
0.049627,
2.781759,
0.069359
] | {
"original_mp_id": "mp-1070737",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.529531,
0.529532,
0.529531,
-0.274116,
-1.314479
] | {
"partial_charges": [
0.793632,
0.793632,
0.793632,
-0.80798,
-1.572916
],
"bond_order_sums": [
0.774934,
0.774934,
0.774934,
0.481178,
1.510983
],
"spin_moments": [
0.068009,
0.068008,
0.068009,
2.742731,
0.053241
],
"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 14:57:24.397557+00:00",
"license": null
} | 14 | [
"Li",
"Mn",
"Ni",
"O"
] | 4 | {
"Li": 2,
"Mn": 1,
"Ni": 3,
"O": 8
} | {
"Li": 2,
"Mn": 1,
"Ni": 3,
"O": 8
} | Li2MnNi3O8 | AB2C3D8 | Li-Mn-Ni-O | 151.958728 | 4.07484 | 10.854195 | {
"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": [
[
5.9922959857,
0,
0
],
[
0.2472981612,
10.1975747044,
0
],
[
1.1500746016,
0.7364838546,
2.4867693069
... | -119.375649 | [
[
0.13617269,
-0.16192708,
-0.45245291
],
[
-0.21869033,
0.03069835,
0.21389576
],
[
-1.19375917,
0.70075419,
-0.96311831
],
[
0.25317298,
-0.84541517,
0.23710848
],
[
-1.24374979,
0.91875607,
-0.96988554
],
[
1.23898829,
0.3503... | [
-103.87868595,
-41.82797631,
-49.196805,
-7.55400656,
10.44826793,
32.87080487
] | matpes-20240214_758714_19 | 0 | r2SCAN | null | -4.172833 | [
0.4994767427,
0.3074398238,
1.6863316014,
0.9138073094,
1.8252956519,
1.5910926489,
1.2861965855,
0.3490594822,
1.0952965533,
1.2345697524,
1.9391920298,
0.4547578827,
0.7392799354,
1.2008964763
] | [
2.092002,
2.094465,
11.249021,
14.756407,
14.727033,
14.703652,
7.221007,
7.282994,
7.109272,
6.31252,
7.125788,
6.212109,
7.09043,
7.023298
] | [
0.001348,
0.003367,
3.560938,
1.586803,
0.886278,
1.158492,
0.068512,
0.202822,
0.161512,
0.582944,
0.073595,
0.677487,
-0.003852,
0.039752
] | {
"original_mp_id": "mp-758714",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 280,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.456737,
0.379027,
0.76514,
0.632894,
0.700267,
0.717819,
-0.608187,
-0.566786,
-0.53868,
-0.113691,
-0.575743,
-0.081486,
-0.545183,
-0.622127
] | {
"partial_charges": [
0.85297,
0.850422,
1.379559,
1.030008,
1.041869,
1.068354,
-1.121008,
-1.108031,
-0.885263,
-0.244031,
-0.954816,
-0.086688,
-0.907988,
-0.91536
],
"bond_order_sums": [
0.452577,
0.450156,
2.874378,
2.392997,
2.7315... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:58.356041+00:00",
"license": null
} | 4 | [
"N",
"Tl"
] | 2 | {
"Tl": 2,
"N": 2
} | {
"Tl": 1,
"N": 1
} | TlN | AB | N-Tl | 73.305725 | 9.894046 | 18.326431 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3mc",
"number": 186,
"point_group": "6mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.864724,
-3.229796,
0
],
[
-1.864724,
3.229796,
0
],
[
0,
0,
-6.085808
]
],
"pbc": [
... | -121.23466 | [
[
0,
0,
-0.05090192
],
[
0,
0,
-0.05090192
],
[
0,
0,
0.05090192
],
[
0,
0,
0.05090192
]
] | [
-33.32936101,
-33.32934635,
-36.26487429,
0,
0,
0
] | mp-1017982 | 0 | r2SCAN | 0.844834 | -2.5464 | [
0.05090192,
0.05090192,
0.05090192,
0.05090192
] | [
11.865735,
11.865966,
6.134034,
6.134265
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-1017982",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.554431,
0.554436,
-0.554436,
-0.554432
] | {
"partial_charges": [
0.916271,
0.916282,
-0.916283,
-0.916271
],
"bond_order_sums": [
3.030103,
3.030103,
2.664049,
2.664039
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
0,
-0.000025,
-0.009201
],
[
0,
0.00001... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:29.118433+00:00",
"license": null
} | 4 | [
"Mg",
"Pd",
"Sc"
] | 3 | {
"Mg": 1,
"Sc": 1,
"Pd": 2
} | {
"Mg": 1,
"Sc": 1,
"Pd": 2
} | MgScPd2 | ABC2 | Mg-Pd-Sc | 67.696685 | 6.919683 | 16.924171 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.23478784,
3.23478784
],
[
3.23478784,
0,
3.23478784
],
[
3.23478784,
3.23478784,
0
]
],
... | -64.794524 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-1.70154099,
-1.70154099,
-1.70154099,
0,
0,
0
] | mp-977566 | 0 | r2SCAN | -0.827279 | -4.350079 | [
0,
0,
0,
0
] | [
6.44867,
9.378554,
11.583185,
11.58959
] | [
0,
0,
0,
0
] | {
"original_mp_id": "mp-977566",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.086138,
-0.088559,
0.087348,
0.087348
] | {
"partial_charges": [
0.838442,
1.010676,
-0.924559,
-0.924559
],
"bond_order_sums": [
1.817783,
2.735924,
3.222085,
3.222085
],
"spin_moments": [
0,
0,
0,
0
],
"dipoles": [
[
0,
0,
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 14:57:02.487199+00:00",
"license": null
} | 4 | [
"In",
"Pd",
"Ti"
] | 3 | {
"Ti": 1,
"In": 1,
"Pd": 2
} | {
"Ti": 1,
"In": 1,
"Pd": 2
} | TiInPd2 | ABC2 | In-Pd-Ti | 71.526055 | 8.718137 | 17.881514 | {
"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": [
[
5.9265387225,
0,
0
],
[
-1.6116518455,
4.19115174,
0
],
[
0.6178507622,
0.0086562179,
2.8795840688
... | -82.285711 | [
[
-0.5099039,
0.82176205,
0.33641396
],
[
0.67827449,
-0.30856021,
-0.16399126
],
[
0.31621186,
-1.02168002,
-0.47395028
],
[
-0.48458246,
0.50847817,
0.30152757
]
] | [
-23.56736935,
25.91775,
34.14671278,
49.71950889,
-23.64559262,
-7.80890242
] | matpes-20240214_866168_0 | 0 | r2SCAN | null | -4.163006 | [
1.0239478534,
0.7629933292,
1.1698071942,
0.7643880463
] | [
8.76774,
12.70109,
10.938915,
10.592256
] | [
0.705285,
0.025598,
0.09045,
0.053613
] | {
"original_mp_id": "mp-866168",
"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"
} | [
0.16275,
-0.43892,
0.06646,
0.20971
] | {
"partial_charges": [
0.614057,
0.03052,
-0.48278,
-0.161796
],
"bond_order_sums": [
3.22476,
3.919989,
3.732638,
3.501634
],
"spin_moments": [
0.716477,
0.015608,
0.064385,
0.078476
],
"dipoles": [
[
0.001281,
0.042344,
-0.006043
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:43.958210+00:00",
"license": null
} | 14 | [
"Mg",
"Si"
] | 2 | {
"Mg": 6,
"Si": 8
} | {
"Mg": 3,
"Si": 4
} | Mg3Si4 | A3B4 | Mg-Si | 251.144011 | 2.449801 | 17.938858 | {
"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": [
[
1.437034,
10.110652,
0
],
[
-1.437034,
10.110652,
0
],
[
0,
0.019084,
8.642644
]
],
"pbc"... | -92.145221 | [
[
0,
0.01822708,
0.0313504
],
[
0,
0.12062788,
0.00834904
],
[
0,
-0.15607888,
-0.02548994
],
[
0,
-0.16011741,
0.00155861
],
[
0,
0.07174004,
-0.03164457
],
[
0,
0.04826944,
0.00467393
],
[
0,
0.02091087,
-0... | [
-13.95448168,
-11.70251256,
-5.0123699,
1.76857413,
0,
0
] | mp-1075127 | 0 | r2SCAN | 0.218978 | -3.182232 | [
0.0362639494,
0.1209164666,
0.1581466213,
0.1601249957,
0.0784092606,
0.0484952004,
0.0209111089,
0.2973003687,
0.2902936264,
0.0645358904,
0.1154625532,
0.0612577391,
0.2039359844,
0.1669912259
] | [
6.459579,
6.45552,
6.455365,
6.418681,
6.486078,
6.466285,
5.649315,
4.4148,
4.444859,
5.697983,
5.460839,
6.235344,
4.677098,
4.678256
] | [
0,
0,
0,
0,
0,
0,
0,
0.000001,
0,
0.000001,
0,
-0.000006,
0,
0.000001
] | {
"original_mp_id": "mp-1075127",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.388475,
0.394836,
0.412702,
0.437629,
0.335586,
0.396716,
-0.38906,
-0.149514,
-0.150172,
-0.395233,
-0.331111,
-0.605921,
-0.171077,
-0.173857
] | {
"partial_charges": [
0.878944,
0.892183,
0.953066,
0.970163,
0.718093,
0.865894,
-0.970522,
-0.211205,
-0.215854,
-0.986029,
-0.720674,
-1.386849,
-0.389707,
-0.397505
],
"bond_order_sums": [
1.880567,
1.875528,
1.737529,
1.689289,
2.13... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:53.586801+00:00",
"license": null
} | 3 | [
"S",
"W"
] | 2 | {
"W": 1,
"S": 2
} | {
"W": 1,
"S": 2
} | WS2 | AB2 | S-W | 49.305612 | 8.351258 | 16.435204 | {
"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": [
[
7.6295102417,
0,
0
],
[
3.1939709739,
2.40171694,
0
],
[
1.2759910137,
-0.9332362919,
2.690778021
... | -66.221731 | [
[
0.4162208,
-0.54545269,
0.74403894
],
[
0.53775816,
-0.3270315,
-0.78875155
],
[
-0.95397896,
0.87248419,
0.0447126
]
] | [
-40.73778323,
-50.34929306,
9.99652533,
-11.92012294,
-2.5705455,
-18.39816073
] | matpes-20240214_9813_5 | 0 | r2SCAN | null | -4.188362 | [
1.0121029274,
1.0090899109,
1.29356242
] | [
12.725836,
6.61795,
6.656214
] | [
-0.000023,
0.000003,
0.000003
] | {
"original_mp_id": "mp-9813",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.689657,
-0.343441,
-0.346216
] | {
"partial_charges": [
0.667765,
-0.341444,
-0.326321
],
"bond_order_sums": [
4.511425,
3.49271,
3.37913
],
"spin_moments": [
-0.000024,
0.000003,
0.000004
],
"dipoles": [
[
-0.084201,
-0.010852,
-0.034193
],
[
0.101892,
-0.0000... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:32.675849+00:00",
"license": null
} | 5 | [
"Cl",
"Co",
"O"
] | 3 | {
"Co": 1,
"Cl": 2,
"O": 2
} | {
"Co": 1,
"Cl": 2,
"O": 2
} | Co(ClO)2 | AB2C2 | Cl-Co-O | 97.241328 | 2.763622 | 19.448266 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.926953,
3.580871,
0
],
[
-3.926953,
3.580871,
0
],
[
0,
0.420397,
3.457614
]
],
"pbc": ... | -37.214056 | [
[
0,
0,
0
],
[
0,
-0.26098091,
0.04657732
],
[
0,
0.26098091,
-0.04657732
],
[
0.75490607,
0,
0
],
[
-0.75490607,
0,
0
]
] | [
-44.75049478,
-19.50548594,
-23.21927462,
-0.71978488,
0,
0
] | mp-1069855 | 0 | r2SCAN | 0.048347 | -2.617334 | [
0,
0.2651046626,
0.2651046626,
0.75490607,
0.75490607
] | [
7.576659,
7.282215,
7.282519,
6.429304,
6.429304
] | [
1.416282,
-0.0183,
-0.018308,
-0.189837,
-0.189837
] | {
"original_mp_id": "mp-1069855",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.722464,
-0.076019,
-0.076019,
-0.285213,
-0.285213
] | {
"partial_charges": [
1.020765,
-0.186869,
-0.186869,
-0.323514,
-0.323514
],
"bond_order_sums": [
3.551879,
1.326818,
1.326818,
1.505204,
1.505204
],
"spin_moments": [
1.467913,
-0.052399,
-0.052399,
-0.181557,
-0.181557
],
"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 14:57:20.063006+00:00",
"license": null
} | 10 | [
"I",
"Te",
"Th"
] | 3 | {
"Th": 2,
"Te": 4,
"I": 4
} | {
"Th": 1,
"Te": 2,
"I": 2
} | Th(TeI)2 | AB2C2 | I-Te-Th | 443.263452 | 5.552172 | 44.326345 | {
"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": [
[
6.0573952729,
0,
0
],
[
-2.3186467502,
9.9268874972,
0
],
[
2.9511527207,
3.2336513681,
7.3716195041
... | -351.912649 | [
[
-0.6690656,
-0.44742724,
-0.13460318
],
[
0.60606132,
0.45013685,
-0.034694
],
[
0.77910702,
0.54668841,
0.02601094
],
[
-0.64474136,
-0.48784571,
-0.0104968
],
[
-0.11635459,
0.28422861,
-0.18875646
],
[
0.01968685,
-0.581408... | [
16.75615699,
6.8162714,
14.93853756,
22.26951956,
2.26246195,
-26.06831395
] | matpes-20240214_542180_0 | 0 | r2SCAN | null | -3.161401 | [
0.8160624537,
0.7557361848,
0.9521305243,
0.8085759339,
0.3604903529,
0.6498371642,
0.8625323275,
0.5965766726,
0.7522350418,
0.7685000187
] | [
10.004005,
10.001917,
6.704601,
6.699307,
6.214992,
6.178138,
7.562193,
7.552595,
7.555723,
7.52653
] | [
-0.023199,
0.015487,
-0.055869,
0.090236,
0.678335,
-0.664089,
-0.04958,
0.092775,
0.045411,
-0.131126
] | {
"original_mp_id": "mp-542180",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 24,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.583976,
0.590736,
-0.274434,
-0.277058,
-0.061659,
-0.044655,
-0.162483,
-0.111848,
-0.153116,
-0.08946
] | {
"partial_charges": [
1.270566,
1.269287,
-0.490536,
-0.486994,
-0.165972,
-0.12929,
-0.315878,
-0.336633,
-0.30513,
-0.30942
],
"bond_order_sums": [
3.828215,
3.799834,
2.469643,
2.408644,
1.996324,
2.101529,
1.863416,
2.499188,
1.95648... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:29.465499+00:00",
"license": null
} | 2 | [
"Pt",
"Rh"
] | 2 | {
"Pt": 1,
"Rh": 1
} | {
"Pt": 1,
"Rh": 1
} | PtRh | AB | Pt-Rh | 30.390433 | 16.282203 | 15.195216 | {
"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": [
[
2.5778103166,
0,
0
],
[
-0.9535006495,
2.5003746263,
0
],
[
-0.7314983752,
0.0932120036,
4.7149907037
... | -75.169624 | [
[
0.00586337,
-0.02780598,
-0.27823887
],
[
-0.00586337,
0.02780598,
0.27823887
]
] | [
171.77474252,
-40.15229817,
-114.81931508,
6.60065806,
21.95763283,
-67.30095733
] | matpes-20240214_1219734_11 | 0 | r2SCAN | null | -5.543059 | [
0.2796862893,
0.2796862893
] | [
10.165153,
14.834847
] | [
0.314228,
1.135386
] | {
"original_mp_id": "mp-1219734",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 29,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.055493,
-0.055493
] | {
"partial_charges": [
0.016946,
-0.016946
],
"bond_order_sums": [
4.329414,
4.166986
],
"spin_moments": [
0.532184,
0.91743
],
"dipoles": [
[
0.007412,
-0.000611,
0.000737
],
[
-0.005387,
0.003229,
-0.000281
]
],
"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 14:56:38.115660+00:00",
"license": null
} | 2 | [
"Bi",
"Pb"
] | 2 | {
"Bi": 1,
"Pb": 1
} | {
"Bi": 1,
"Pb": 1
} | BiPb | AB | Bi-Pb | 58.770175 | 11.759091 | 29.385087 | {
"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": [
[
3.0439955823,
0,
0
],
[
-0.914557781,
3.3895034884,
0
],
[
-0.9005198868,
0.8120365428,
5.6960904845
... | -114.32845 | [
[
0.03833915,
-0.04807283,
-0.17285764
],
[
-0.03833915,
0.04807283,
0.17285764
]
] | [
138.34752994,
23.23160768,
40.18657281,
-4.12943028,
5.2089101,
13.11070879
] | matpes-20240214_1227326_10 | 0 | r2SCAN | null | -2.395895 | [
0.1834683927,
0.1834683927
] | [
5.122825,
13.877175
] | [
0.000002,
0.000001
] | {
"original_mp_id": "mp-1227326",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 296,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.001661,
0.001661
] | {
"partial_charges": [
-0.050346,
0.050346
],
"bond_order_sums": [
3.156999,
2.942328
],
"spin_moments": [
0.000002,
0.000001
],
"dipoles": [
[
-0.00693,
-0.000889,
-0.005167
],
[
0.000834,
-0.007329,
-0.004123
]
],
"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 14:57:25.786570+00:00",
"license": null
} | 9 | [
"Lu",
"Te"
] | 2 | {
"Lu": 8,
"Te": 1
} | {
"Lu": 8,
"Te": 1
} | Lu8Te | AB8 | Lu-Te | 306.44537 | 8.276193 | 34.049486 | {
"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": [
[
5.3954749005,
0,
0
],
[
-1.5827064379,
12.1726384047,
0
],
[
0.0560894496,
6.2864682713,
4.6659347983
... | -325.104884 | [
[
0.5864635,
0.44264592,
1.5425306
],
[
-0.196261,
1.20927942,
-0.25653486
],
[
-0.408382,
0.15791018,
0.12326076
],
[
-0.25371234,
0.12867805,
-1.23796461
],
[
-0.72145329,
0.26541509,
0.18021724
],
[
0.22160661,
-0.91668548,
... | [
-16.42947637,
29.94648076,
14.07649127,
-18.16184009,
11.61095321,
14.21498589
] | matpes-20240214_11584_12 | 0 | r2SCAN | null | -3.548416 | [
1.7085887449,
1.2516729725,
0.4548677806,
1.2702300452,
0.7895684095,
0.9624962512,
1.1104782815,
0.6660701715,
0.7580441676
] | [
8.907442,
8.94282,
8.796952,
8.952179,
8.651175,
9.088978,
8.60386,
8.541296,
7.515298
] | [
0.006566,
0.232109,
0.264604,
0.15586,
0.137648,
0.346802,
0.05628,
0.301244,
0.038624
] | {
"original_mp_id": "mp-11584",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 270,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.054452,
0.07575,
0.092007,
0.05326,
0.031281,
0.000299,
0.025021,
0.042062,
-0.265228
] | {
"partial_charges": [
0.013214,
0.126408,
0.266696,
0.068954,
-0.070591,
0.157275,
0.225494,
-0.159614,
-0.627836
],
"bond_order_sums": [
3.986812,
3.311302,
3.378486,
3.265256,
3.496167,
3.86123,
3.597564,
3.326644,
3.6283
],
"spin_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 14:56:39.995018+00:00",
"license": null
} | 2 | [
"Co",
"Nb"
] | 2 | {
"Nb": 1,
"Co": 1
} | {
"Nb": 1,
"Co": 1
} | NbCo | AB | Co-Nb | 30.475817 | 8.273299 | 15.237908 | {
"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": [
[
2.9572774143,
0,
0
],
[
-0.2700474152,
2.6623160256,
0
],
[
-0.171496613,
-0.679329524,
3.8708262714
... | -37.259774 | [
[
0.13554633,
-0.63954767,
0.02798159
],
[
-0.13554633,
0.63954767,
-0.02798159
]
] | [
-40.95991987,
-8.8100433,
-53.87852732,
66.46944036,
45.82995844,
-4.93319481
] | matpes-20240214_1009264_28 | 0 | r2SCAN | null | -5.752511 | [
0.6543523509,
0.6543523509
] | [
10.332059,
9.667941
] | [
-0.121822,
1.168363
] | {
"original_mp_id": "mp-1009264",
"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"
} | [
0.125411,
-0.125411
] | {
"partial_charges": [
0.423355,
-0.423355
],
"bond_order_sums": [
4.725666,
3.865629
],
"spin_moments": [
-0.137784,
1.184325
],
"dipoles": [
[
0.00757,
-0.032021,
0.009105
],
[
-0.007845,
0.024454,
-0.033025
]
],
"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 14:57:27.509199+00:00",
"license": null
} | 24 | [
"Ba",
"Cl",
"Ir",
"Li",
"Nb",
"O"
] | 6 | {
"Ba": 6,
"Li": 1,
"Nb": 2,
"Ir": 1,
"Cl": 2,
"O": 12
} | {
"Ba": 6,
"Li": 1,
"Nb": 2,
"Ir": 1,
"Cl": 2,
"O": 12
} | Ba6LiNb2Ir(ClO6)2 | ABC2D2E6F12 | Ba-Cl-Ir-Li-Nb-O | 484.572703 | 5.043689 | 20.190529 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.116006,
-0.068713,
-0.278112
],
[
-3.11747,
5.26164,
0.278686
],
[
-0.671824,
0.389608,
15.199557
... | -419.994989 | [
[
-0.03791864,
0.02011884,
-0.26833538
],
[
0.06252717,
-0.03462544,
0.21521398
],
[
0.03791864,
-0.02011884,
0.26833538
],
[
0.0542901,
-0.03133684,
0.00247549
],
[
-0.0542901,
0.03133684,
-0.00247549
],
[
-0.06252717,
0.034625... | [
-24.38221433,
-26.02497842,
-26.350057,
0.76227229,
-1.63880287,
-1.5623072
] | mp-1235210 | 2.0204 | r2SCAN | -2.707423 | -5.6662 | [
0.2717470646,
0.226772188,
0.2717470646,
0.0627338868,
0.0627338868,
0.226772188,
0,
0.0685588627,
0.0685588627,
0,
0.0231005198,
0.0231005198,
0.0953372804,
0.0929435836,
0.0939975956,
0.0939975956,
0.1135905963,
0.0953372804,
0.1135905963,
0.0977985723,
0.0905812015,
0.09... | [
8.368454,
8.418815,
8.368454,
8.425041,
8.425041,
8.418815,
2.098374,
8.349794,
8.349794,
7.780048,
7.848396,
7.848513,
7.284006,
7.285367,
7.285681,
7.285681,
7.287643,
7.284006,
7.287643,
7.286926,
7.220606,
7.286926,
7.285367,
7.220606
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1235210",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.899056,
0.881892,
0.899056,
0.867272,
0.867272,
0.881892,
0.391236,
1.562543,
1.562543,
0.767831,
-0.273262,
-0.273262,
-0.745161,
-0.791033,
-0.791048,
-0.791048,
-0.789902,
-0.745161,
-0.789902,
-0.745233,
-0.654658,
-0.745233,
-0.791033,
-0.654658
] | {
"partial_charges": [
1.533242,
1.444848,
1.533242,
1.448804,
1.448804,
1.444848,
0.864496,
2.430742,
2.430742,
0.937509,
-0.78055,
-0.78055,
-1.170358,
-1.184235,
-1.184459,
-1.184459,
-1.189561,
-1.170358,
-1.189561,
-1.170433,
-1.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:03.235578+00:00",
"license": null
} | 6 | [
"B",
"C",
"La",
"Pt"
] | 4 | {
"La": 1,
"B": 2,
"Pt": 2,
"C": 1
} | {
"La": 1,
"B": 2,
"Pt": 2,
"C": 1
} | LaB2Pt2C | ABC2D2 | B-C-La-Pt | 90.396504 | 10.336634 | 15.066084 | {
"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": [
[
4.3431483271,
0,
0
],
[
-1.0198717314,
5.5322883834,
0
],
[
-1.5947257883,
0.6301549104,
3.7622024639
... | -156.950289 | [
[
-0.68617603,
0.8150246,
0.31253131
],
[
-2.38406524,
-2.78784876,
0.56465397
],
[
0.05595252,
0.10559052,
0.60535436
],
[
1.47477834,
-0.57160253,
-0.4264596
],
[
0.83979812,
0.62693367,
-0.0565389
],
[
0.69971229,
1.8119025,
... | [
-24.28537159,
127.01447402,
99.91830188,
54.59558917,
3.87737507,
-32.8879985
] | matpes-20240214_9219_5 | 0 | r2SCAN | null | -5.815097 | [
1.1103055717,
3.7114285502,
0.61703642,
1.6381600639,
1.0495253004,
2.1844153563
] | [
9.28675,
2.178763,
2.154989,
10.436193,
10.666229,
6.277076
] | [
0.000012,
0.000002,
0.000018,
0.000009,
0.000009,
0.000019
] | {
"original_mp_id": "mp-9219",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 54,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.566876,
-0.635076,
-0.578946,
0.614999,
0.341044,
-0.308896
] | {
"partial_charges": [
1.207019,
-0.147679,
-0.09985,
0.123876,
-0.41544,
-0.667925
],
"bond_order_sums": [
2.982292,
4.019635,
3.87865,
4.618239,
4.138468,
4.191065
],
"spin_moments": [
0.000016,
0.000001,
0.000012,
0.000018,
0.000011,
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:58:07.094930+00:00",
"license": null
} | 16 | [
"Nb",
"Pt"
] | 2 | {
"Nb": 4,
"Pt": 12
} | {
"Nb": 1,
"Pt": 3
} | NbPt3 | AB3 | Nb-Pt | 252.251695 | 17.856903 | 15.765731 | {
"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": [
[
4.82655055,
0,
-0.88917896
],
[
0,
5.58163898,
0
],
[
-0.0352188,
0,
9.36992951
]
],
"pbc... | -728.093175 | [
[
-0.00292981,
0,
-0.02259003
],
[
0.00292981,
0,
0.02259003
],
[
0.00233961,
0,
0.01358879
],
[
-0.00233961,
0,
-0.01358879
],
[
0.00794033,
0,
-0.00377423
],
[
-0.00794033,
0,
0.00377423
],
[
-0.01115016,
0,
... | [
-0.75843257,
0.13126746,
-0.61013816,
0,
-0.10145922,
0
] | mp-12700 | 0 | r2SCAN | -0.701468 | -6.746919 | [
0.0227792283,
0.0227792283,
0.0137887269,
0.0137887269,
0.0087916809,
0.0087916809,
0.013685416,
0.013685416,
0.0192910231,
0.0192910231,
0.0192910231,
0.0192910231,
0.0289562837,
0.0289562837,
0.0289562837,
0.0289562837
] | [
9.348648,
9.348648,
9.33487,
9.33487,
10.521114,
10.521114,
10.577888,
10.577828,
10.559014,
10.559346,
10.556346,
10.556015,
10.552059,
10.552527,
10.55009,
10.549621
] | [
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-12700",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.141951,
0.141951,
0.151568,
0.151568,
-0.050772,
-0.050772,
-0.052639,
-0.052639,
-0.044975,
-0.044975,
-0.044975,
-0.044975,
-0.050079,
-0.050079,
-0.050079,
-0.050079
] | {
"partial_charges": [
0.920992,
0.920992,
0.938625,
0.938625,
-0.305672,
-0.305672,
-0.360095,
-0.360095,
-0.292821,
-0.292821,
-0.292821,
-0.292821,
-0.304104,
-0.304104,
-0.304104,
-0.304104
],
"bond_order_sums": [
4.229744,
4.229744,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:18.652615+00:00",
"license": null
} | 22 | [
"F",
"Li",
"O",
"V"
] | 4 | {
"Li": 4,
"V": 4,
"O": 2,
"F": 12
} | {
"Li": 2,
"V": 2,
"O": 1,
"F": 6
} | Li2V2OF6 | AB2C2D6 | F-Li-O-V | 274.666168 | 2.971502 | 12.484826 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.466162,
0.771403,
-0.123686
],
[
-2.319281,
5.870352,
-0.244316
],
[
-0.989593,
-3.138145,
7.070992
... | -182.978491 | [
[
0.04139682,
0.00277315,
-0.01067656
],
[
-0.04022593,
0.04875757,
0.05754831
],
[
0.03990982,
-0.04797764,
-0.05766386
],
[
-0.04150117,
-0.00328061,
0.01134597
],
[
-0.15167567,
-0.08407708,
-0.36058387
],
[
-0.20558859,
0.06... | [
-66.82463509,
-64.68763756,
-69.01533284,
-1.26998396,
-1.35010178,
2.10304464
] | mp-759649 | 0.535 | r2SCAN | -3.078698 | -4.948928 | [
0.0428412885,
0.0854823611,
0.0849692204,
0.0431490504,
0.4001189718,
0.2388116806,
0.2395415272,
0.4004915506,
0.3799318683,
0.3799585997,
0.5816124537,
0.3994257396,
0.335215631,
0.2929917809,
0.2554502952,
0.3343233419,
0.3343855687,
0.2542749016,
0.2926723844,
0.3348571874,... | [
2.072374,
2.077176,
2.077187,
2.072379,
8.976392,
9.027936,
9.028147,
8.976367,
7.156396,
7.156278,
7.741908,
7.8047,
7.784193,
7.79156,
7.814187,
7.75314,
7.753111,
7.814136,
7.791524,
7.78414,
7.804774,
7.741994
] | [
0.000344,
0.000233,
0.000233,
0.000344,
1.827085,
1.986395,
1.986488,
1.827077,
-0.017133,
-0.01714,
0.018776,
0.024512,
0.029126,
0.022724,
0.047378,
0.060499,
0.060487,
0.047383,
0.022731,
0.02913,
0.024526,
0.0188
] | {
"original_mp_id": "mp-759649",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.446914,
0.451904,
0.451913,
0.446903,
1.192588,
1.15932,
1.159284,
1.192609,
-0.710528,
-0.710551,
-0.428633,
-0.461257,
-0.396646,
-0.434826,
-0.449677,
-0.369166,
-0.369184,
-0.449693,
-0.434809,
-0.396597,
-0.46124,
-0.428626
] | {
"partial_charges": [
0.879824,
0.86951,
0.869491,
0.879807,
1.87473,
1.804138,
1.804006,
1.874847,
-1.192006,
-1.191997,
-0.655471,
-0.737372,
-0.700588,
-0.703175,
-0.761415,
-0.678151,
-0.678161,
-0.76139,
-0.703129,
-0.700605,
-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 14:57:02.164195+00:00",
"license": null
} | 5 | [
"I",
"O",
"Pu"
] | 3 | {
"Pu": 2,
"I": 2,
"O": 1
} | {
"Pu": 2,
"I": 2,
"O": 1
} | Pu2I2O | AB2C2 | I-O-Pu | 153.221565 | 8.21275 | 30.644313 | {
"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": [
[
3.5895556846,
0,
0
],
[
-0.4025701776,
3.4371163484,
0
],
[
-1.6297904038,
-2.0695552159,
12.4189524645... | -233.818227 | [
[
0.55817017,
-0.01874465,
0.61499112
],
[
-0.37387205,
0.05183729,
-0.88912493
],
[
0.11558686,
-0.19132033,
-0.38981293
],
[
-0.37954777,
0.17049583,
-0.38671395
],
[
0.07966279,
-0.01226814,
1.0506607
]
] | [
29.58731874,
38.08899209,
4.70776665,
13.85487953,
-9.86747251,
-18.61100203
] | matpes-20240214_1209624_2 | 0 | r2SCAN | null | -3.621366 | [
0.8307342405,
0.9659247153,
0.4493527693,
0.568043147,
1.0537478702
] | [
15.280964,
14.469999,
7.436156,
7.459642,
7.35324
] | [
6.166621,
-0.58547,
-0.026139,
-0.158108,
0.047787
] | {
"original_mp_id": "mp-1209624",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.291195,
0.763742,
-0.1054,
-0.113189,
-0.836349
] | {
"partial_charges": [
0.254333,
1.270196,
-0.285182,
-0.194695,
-1.044653
],
"bond_order_sums": [
3.712137,
3.563797,
1.960423,
1.961495,
2.535777
],
"spin_moments": [
6.61513,
-1.009729,
-0.025145,
-0.139165,
0.0036
],
"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 14:56:25.914901+00:00",
"license": null
} | 3 | [
"Ga",
"Mn",
"Pt"
] | 3 | {
"Mn": 1,
"Ga": 1,
"Pt": 1
} | {
"Mn": 1,
"Ga": 1,
"Pt": 1
} | MnGaPt | ABC | Ga-Mn-Pt | 57.130891 | 9.293556 | 19.04363 | {
"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": [
[
5.2180629624,
0,
0
],
[
-2.5198952633,
2.9493354927,
0
],
[
-1.230000932,
0.5984579006,
3.7122524543
... | -77.921351 | [
[
-0.35322272,
0.26311081,
-0.42816558
],
[
0.386228,
0.27474241,
0.29582742
],
[
-0.03300528,
-0.53785322,
0.13233817
]
] | [
46.52978912,
-15.06267093,
-7.89615752,
-74.68874446,
-4.914726,
-7.36774759
] | matpes-20240214_20269_25 | 0 | r2SCAN | null | -3.967005 | [
0.6142632597,
0.5587211489,
0.5548773072
] | null | null | {
"original_mp_id": "mp-20269",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 36,
"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 14:56:45.376800+00:00",
"license": null
} | 4 | [
"Ac",
"Pb",
"Rh"
] | 3 | {
"Ac": 1,
"Rh": 2,
"Pb": 1
} | {
"Ac": 1,
"Rh": 2,
"Pb": 1
} | AcRh2Pb | ABC2 | Ac-Pb-Rh | 161.076868 | 6.597864 | 40.269217 | {
"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": [
[
4.8358485374,
0,
0
],
[
-0.722065829,
5.2333447817,
0
],
[
0.9599000156,
-1.38942739,
6.3647469221
... | -171.889736 | [
[
0.11118035,
0.2270704,
0.26716401
],
[
0.17954548,
0.13393165,
0.55213823
],
[
-0.36864042,
-0.03912146,
-0.43297784
],
[
0.07791459,
-0.32188058,
-0.3863244
]
] | [
-54.15817397,
-48.16801587,
-44.29747371,
1.61973569,
-3.0637193,
-5.06362672
] | matpes-20240214_1183220_3 | 0 | r2SCAN | null | -4.216813 | [
0.3678296413,
0.5958446872,
0.5699965419,
0.50884608
] | [
9.4726,
15.802711,
15.690926,
14.033764
] | [
0.000008,
-0.000006,
-0.000009,
0.000011
] | {
"original_mp_id": "mp-1183220",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 304,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.361856,
-0.166291,
-0.094505,
-0.10106
] | {
"partial_charges": [
1.063524,
-0.653516,
-0.43817,
0.028162
],
"bond_order_sums": [
3.082381,
4.05812,
4.056786,
3.382264
],
"spin_moments": [
0.000016,
-0.000008,
-0.00001,
0.000006
],
"dipoles": [
[
0.023027,
-0.004407,
0.044037
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:02.182510+00:00",
"license": null
} | 5 | [
"Hf",
"Si",
"Te"
] | 3 | {
"Hf": 2,
"Si": 1,
"Te": 2
} | {
"Hf": 2,
"Si": 1,
"Te": 2
} | Hf2SiTe2 | AB2C2 | Hf-Si-Te | 130.313678 | 8.158667 | 26.062736 | {
"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": [
[
3.4652170147,
0,
0
],
[
-0.5482448749,
3.4208966139,
0
],
[
0.0679768368,
0.7561281593,
10.9930857741
... | -151.751046 | [
[
-0.13460439,
-0.16597975,
0.90590344
],
[
0.30392246,
0.37786832,
-0.7450836
],
[
-0.50997329,
-0.22725743,
-0.65850187
],
[
0.28572536,
-0.12518164,
1.05818941
],
[
0.05492986,
0.1405505,
-0.56050738
]
] | [
-6.98847573,
-38.0253454,
-9.36501935,
15.76145271,
-17.06551547,
-14.21164058
] | matpes-20240214_1212437_3 | 0 | r2SCAN | null | -4.780813 | [
0.9307677808,
0.8889898199,
0.8633327335,
1.1032108827,
0.5804655507
] | [
8.626977,
8.624353,
5.534337,
6.640337,
6.573995
] | [
0.093969,
0.100367,
0.023737,
-0.000567,
-0.006311
] | {
"original_mp_id": "mp-1212437",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.508504,
0.447479,
-0.739583,
-0.107909,
-0.10849
] | {
"partial_charges": [
0.783915,
0.718911,
-1.012607,
-0.251372,
-0.238848
],
"bond_order_sums": [
4.09686,
3.882678,
4.358309,
2.675251,
2.657044
],
"spin_moments": [
0.103601,
0.108826,
0.014864,
-0.005145,
-0.010949
],
"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 14:57:02.449585+00:00",
"license": null
} | 4 | [
"Pt",
"Ti",
"W"
] | 3 | {
"Ti": 2,
"Pt": 1,
"W": 1
} | {
"Ti": 2,
"Pt": 1,
"W": 1
} | Ti2PtW | ABC2 | Pt-Ti-W | 78.574453 | 10.031099 | 19.643613 | {
"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": [
[
2.8223581575,
0,
0
],
[
0.6361173925,
6.0523345847,
0
],
[
-0.9750287742,
-1.2997236859,
4.5998780149
... | -127.204941 | [
[
0.33873917,
0.66418008,
1.35169965
],
[
-0.23346711,
-0.20372723,
-0.61372283
],
[
0.05484445,
-0.42788437,
-0.24931584
],
[
-0.16011651,
-0.03256847,
-0.48866099
]
] | [
-108.19182407,
-144.13702809,
-111.96637678,
-42.54549787,
25.99116885,
-25.63586413
] | matpes-20240214_1096454_4 | 0 | r2SCAN | null | -5.553253 | [
1.543687581,
0.6875081001,
0.4982482673,
0.5152548546
] | null | null | {
"original_mp_id": "mp-1096454",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 284,
"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 14:57:12.790760+00:00",
"license": null
} | 21 | [
"Ca",
"Cl",
"H",
"W"
] | 4 | {
"Ca": 1,
"H": 12,
"W": 6,
"Cl": 2
} | {
"Ca": 1,
"H": 12,
"W": 6,
"Cl": 2
} | CaH12(W3Cl)2 | AB2C6D12 | Ca-Cl-H-W | 269.696269 | 7.549303 | 12.842679 | {
"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": [
[
2.8106746031,
0,
0
],
[
0.015087973,
10.5762537221,
0
],
[
0.171697036,
-5.2718231326,
9.0726155593
... | -352.926146 | [
[
0.7014818,
0.59694436,
-0.37731708
],
[
-0.39075323,
0.45863386,
0.49129509
],
[
0.03015314,
0.40510008,
-0.087385
],
[
0.40257147,
0.26291712,
-0.22851638
],
[
0.30251921,
-0.76339656,
-0.1494301
],
[
0.12460373,
0.63000562,
... | [
-96.65205015,
27.2393998,
20.64359589,
5.39181037,
-16.98968565,
22.62980282
] | matpes-20240214_1214410_24 | 0 | r2SCAN | null | -3.064098 | [
0.9953830738,
0.7774342221,
0.4155134473,
0.5323616594,
0.8346385655,
0.8128437753,
0.4691204477,
4.4403699281,
1.1291990879,
2.7037296143,
1.5341809782,
0.8058491852,
3.1599553209,
1.0008370557,
0.4421598234,
1.015659816,
3.872734733,
1.2252715943,
1.8559640724,
0.1364155939,
... | [
8.962662,
1.048473,
1.062442,
0.983165,
0.920792,
1.088277,
0.938487,
1.466056,
1.477901,
1.423369,
1.463959,
1.433877,
1.48781,
13.370195,
13.438462,
13.503354,
13.593029,
13.718355,
13.688373,
7.457673,
7.473291
] | [
0.011858,
-0.001723,
-0.001354,
0.002288,
0.006594,
0.00898,
-0.002086,
-0.010479,
0.004777,
0.008494,
-0.00448,
-0.003341,
0.004135,
0.100391,
0.096317,
0.13249,
-0.704203,
0.757442,
-0.652215,
-0.156915,
0.178088
] | {
"original_mp_id": "mp-1214410",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.25552,
0.004019,
0.00778,
0.001369,
0.020976,
0.007144,
0.027692,
-0.105522,
-0.093373,
-0.098138,
-0.10162,
-0.087717,
-0.101227,
0.267331,
0.250046,
0.259662,
0.186462,
0.140722,
0.174323,
-0.253589,
-0.25082
] | {
"partial_charges": [
0.668782,
0.0461,
0.059302,
0.068941,
0.092894,
0.050515,
0.08981,
-0.116356,
-0.100468,
-0.093031,
-0.12469,
-0.106763,
-0.126651,
0.147077,
0.1131,
0.086841,
-0.003224,
-0.094295,
-0.012313,
-0.320302,
-0.3252... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:48.861784+00:00",
"license": null
} | 9 | [
"Pd",
"S",
"Ta"
] | 3 | {
"Ta": 2,
"Pd": 1,
"S": 6
} | {
"Ta": 2,
"Pd": 1,
"S": 6
} | Ta2PdS6 | AB2C6 | Pd-S-Ta | 211.514268 | 5.187015 | 23.501585 | {
"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": [
[
3.297078977,
0,
0
],
[
-1.9349305928,
16.3332079228,
0
],
[
1.0308222129,
8.757079551,
3.9277046889
... | -173.358284 | [
[
-1.35643317,
-2.7168245,
2.86964951
],
[
-0.26242248,
-2.093468,
0.13422628
],
[
-0.03955416,
0.22332494,
0.55013007
],
[
-0.5269948,
0.66426799,
-0.52218061
],
[
0.06674538,
0.49226627,
-1.40369208
],
[
1.67742535,
2.28490563... | [
30.80457291,
14.62523966,
22.01507625,
-0.88826994,
3.94099104,
37.55405129
] | matpes-20240214_8435_0 | 0 | r2SCAN | null | -4.773878 | [
4.1780299926,
2.1141169597,
0.5950476068,
0.9958152797,
1.4890038555,
4.0688955516,
2.1921643857,
2.2202259158,
1.4468254575
] | [
9.011036,
8.982678,
9.74396,
6.836137,
6.786926,
6.567415,
6.970332,
6.478458,
6.623058
] | [
0,
0.000006,
-0.000001,
0,
0,
0,
0.000001,
0,
-0.000002
] | {
"original_mp_id": "mp-8435",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 170,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.86823,
0.732264,
0.50033,
-0.318494,
-0.361358,
-0.338834,
-0.436138,
-0.284729,
-0.361272
] | {
"partial_charges": [
0.955671,
0.932273,
0.238098,
-0.405997,
-0.395436,
-0.26139,
-0.485108,
-0.226931,
-0.351179
],
"bond_order_sums": [
5.045562,
4.955642,
3.328694,
2.42697,
2.393705,
3.15653,
3.021397,
2.978398,
2.493586
],
"spin_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:28.483276+00:00",
"license": null
} | 6 | [
"S",
"W"
] | 2 | {
"W": 2,
"S": 4
} | {
"W": 1,
"S": 2
} | WS2 | AB2 | S-W | 117.859102 | 6.987392 | 19.643184 | {
"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": [
[
6.1571308515,
0,
0
],
[
2.655433126,
3.0098176379,
0
],
[
3.3131867141,
0.2634629567,
6.3598161693
... | -136.193764 | [
[
2.72678856,
-2.15208491,
-0.00420445
],
[
-2.28181411,
2.31232963,
0.42429317
],
[
-0.74137743,
0.77990995,
0.59527388
],
[
1.3755337,
-0.9211379,
-0.71431784
],
[
0.09178064,
-0.25846806,
-0.14533988
],
[
-1.17091137,
0.23945... | [
9.83936028,
11.62255902,
26.6730227,
13.67160117,
-1.4101203,
-41.09338922
] | matpes-20240214_1042100_4 | 0 | r2SCAN | null | -4.813412 | [
3.4737390501,
3.2762125457,
1.2297361571,
1.803008033,
0.3104079648,
1.2052445235
] | [
12.564682,
12.559745,
6.75375,
6.770047,
6.670062,
6.681713
] | [
0.003549,
0.001462,
0.000206,
0.000392,
0.00016,
0.000054
] | {
"original_mp_id": "mp-1042100",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 602,
"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 14:57:32.169077+00:00",
"license": null
} | 36 | [
"Ir",
"Si",
"Y"
] | 3 | {
"Y": 8,
"Si": 10,
"Ir": 18
} | {
"Y": 4,
"Si": 5,
"Ir": 9
} | Y4Si5Ir9 | A4B5C9 | Ir-Si-Y | 595.903987 | 12.405913 | 16.552889 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.76472527,
-4.78864482,
0.00000121
],
[
2.76472446,
4.78864436,
-0.00000138
],
[
-7.1e-7,
-0.00000612,
... | -1,230.855476 | [
[
0,
0,
-0.00176071
],
[
0,
0,
0.01028629
],
[
0,
0,
-0.00514085
],
[
0,
0,
-0.00250039
],
[
0,
1e-8,
-0.02398851
],
[
0,
-1e-8,
0.02948002
],
[
0,
0,
-0.00224952
],
[
0,
0,
-0.0038538
],
... | [
-0.52406476,
-0.52406491,
-0.78026307,
3.5e-7,
4e-8,
9e-8
] | mp-1207756 | 0 | r2SCAN | -1.059637 | -6.846777 | [
0.00176071,
0.01028629,
0.00514085,
0.00250039,
0.02398851,
0.02948002,
0.00224952,
0.0038538,
0.0030445,
0.0022682,
0.01024126,
0.0119414,
0.02721553,
0.02332044,
0.00857161,
0.00894487,
0.02493135,
0.02112905,
0.0177660495,
0.0229566923,
0.0177660461,
0.0141521202,
0.02... | [
9.251284,
9.251048,
9.25112,
9.25107,
9.147224,
9.146764,
9.14715,
9.147044,
3.451023,
3.451795,
2.926289,
2.927596,
2.927086,
2.92561,
2.90842,
2.909472,
2.909782,
2.909368,
10.343402,
10.341446,
10.351643,
10.344068,
10.348531,
10.343155,
10.348271,
10.344072,
1... | [
0,
-0.000001,
0,
-0.000001,
0,
0,
0,
0,
0,
0.000001,
0,
0,
0,
0.000001,
0,
0.000001,
0,
-0.000001,
0.000001,
0,
0.000001,
0,
0,
0,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1207756",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.203218,
0.203287,
0.203436,
0.203189,
0.447467,
0.447365,
0.447537,
0.447631,
-0.645368,
-0.645444,
-0.710482,
-0.71026,
-0.710164,
-0.710399,
-0.698614,
-0.698335,
-0.69832,
-0.698331,
0.206082,
0.205795,
0.206079,
0.205769,
0.205803,
0.20598,
0.206083,
0.205771,... | {
"partial_charges": [
1.16231,
1.161725,
1.162144,
1.162759,
1.325704,
1.325342,
1.325643,
1.326404,
0.012141,
0.01121,
0.269972,
0.269704,
0.270506,
0.270488,
0.271385,
0.270923,
0.270449,
0.271197,
-0.695093,
-0.695225,
-0.695084,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:37.831232+00:00",
"license": null
} | 2 | [
"C",
"U"
] | 2 | {
"U": 1,
"C": 1
} | {
"U": 1,
"C": 1
} | UC | AB | C-U | 33.745916 | 12.303727 | 16.872958 | {
"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": [
[
3.318758003,
0,
0
],
[
-0.9408085021,
3.3733496432,
0
],
[
-2.0480442535,
2.046969948,
3.0142847748
... | -89.539117 | [
[
0.59519392,
0.39502498,
-0.03704803
],
[
-0.59519392,
-0.39502498,
0.03704803
]
] | [
82.77775293,
131.43647481,
32.17457013,
-31.54834459,
-29.36951478,
189.01836498
] | matpes-20240214_2489_36 | 0 | r2SCAN | null | -6.406633 | [
0.7153132836,
0.7153132836
] | [
12.335741,
5.664259
] | [
2.053284,
-0.02074
] | {
"original_mp_id": "mp-2489",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 270,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.890191,
-0.890191
] | {
"partial_charges": [
1.704199,
-1.704199
],
"bond_order_sums": [
5.022727,
4.355229
],
"spin_moments": [
2.121092,
-0.088548
],
"dipoles": [
[
-0.008107,
-0.052994,
0.041297
],
[
-0.013725,
-0.047242,
0.028534
]
],
"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 14:56:45.817710+00:00",
"license": null
} | 4 | [
"H",
"Pt"
] | 2 | {
"H": 1,
"Pt": 3
} | {
"H": 1,
"Pt": 3
} | HPt3 | AB3 | H-Pt | 52.969155 | 18.378763 | 13.242289 | {
"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": [
[
2.6898215071,
0,
0
],
[
0.9595116679,
4.9296806451,
0
],
[
-0.9307431778,
-2.5270957787,
3.9946690157
... | -156.936403 | [
[
-0.07565785,
0.08326479,
-0.50802148
],
[
0.5656717,
-1.23152968,
-0.56995854
],
[
-0.66269586,
1.5081145,
0.52521035
],
[
0.17268201,
-0.35984962,
0.55276967
]
] | [
34.49726409,
-74.04930761,
-50.43758929,
-1.08425279,
-34.75172046,
-7.5015249
] | matpes-20240214_1184545_3 | 0 | r2SCAN | null | -4.615838 | [
0.5203296644,
1.4702049389,
1.7289942336,
0.6818101889
] | [
1.003804,
10.010362,
9.986522,
9.999312
] | [
0.000016,
-0.000567,
-0.000612,
-0.000708
] | {
"original_mp_id": "mp-1184545",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 114,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.06868,
0.025944,
0.033206,
0.00953
] | {
"partial_charges": [
-0.010466,
-0.00552,
0.026191,
-0.010205
],
"bond_order_sums": [
1.276874,
4.154642,
4.054053,
3.950656
],
"spin_moments": [
0.00001,
-0.000567,
-0.000616,
-0.000698
],
"dipoles": [
[
0.007457,
0.009681,
-0.012527... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:37.030104+00:00",
"license": null
} | 6 | [
"Cr",
"Pb"
] | 2 | {
"Cr": 2,
"Pb": 4
} | {
"Cr": 1,
"Pb": 2
} | CrPb2 | AB2 | Cr-Pb | 159.705869 | 9.698691 | 26.617645 | {
"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": [
[
6.6744340383,
0,
0
],
[
2.4671266267,
3.2661791394,
0
],
[
-1.1559560014,
-0.5477428828,
7.3259918355
... | -250.637028 | [
[
0.14617935,
-0.28469863,
-0.0539583
],
[
0.40344228,
0.01405014,
0.49190267
],
[
0.00195283,
0.07892009,
-0.76600258
],
[
-0.00245523,
-0.19046716,
0.42479933
],
[
0.11711593,
-0.36575268,
-0.63087781
],
[
-0.66623516,
0.74794... | [
-6.59952628,
26.56572562,
-25.3124947,
16.27246704,
2.29729267,
17.96105126
] | matpes-20240214_1072023_10 | 0 | r2SCAN | null | -2.352918 | [
0.3245507825,
0.6363421379,
0.7700598332,
0.4655515417,
0.7385783473,
1.1351642378
] | [
11.907415,
11.916547,
14.020803,
14.070634,
14.000063,
14.084538
] | [
1.963116,
1.911789,
-0.045653,
-0.043511,
-0.033066,
-0.038891
] | {
"original_mp_id": "mp-1072023",
"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"
} | [
0.091436,
0.089352,
-0.032705,
-0.064929,
-0.02351,
-0.059644
] | {
"partial_charges": [
-0.014024,
-0.011467,
0.009782,
0.025338,
0.007772,
-0.0174
],
"bond_order_sums": [
4.259194,
4.177718,
2.846835,
3.024001,
2.77213,
2.778797
],
"spin_moments": [
1.948154,
1.892329,
-0.039531,
-0.035292,
-0.027423,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:05.239346+00:00",
"license": null
} | 4 | [
"Ac",
"Y"
] | 2 | {
"Ac": 1,
"Y": 3
} | {
"Ac": 1,
"Y": 3
} | AcY3 | AB3 | Ac-Y | 171.712501 | 4.774476 | 42.928125 | {
"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": [
[
5.9587498326,
0,
0
],
[
1.106512311,
7.0006681059,
0
],
[
-0.278804562,
1.6282017482,
4.1163023905
... | -125.218177 | [
[
-0.86002191,
0.34989233,
0.45505252
],
[
0.9069899,
-0.28135561,
-0.75875238
],
[
-0.37301209,
-0.89693922,
0.3716932
],
[
0.3260441,
0.8284025,
-0.06799334
]
] | [
13.31073822,
-27.21099841,
4.99819307,
-21.10521566,
-78.51691574,
57.5824061
] | matpes-20240214_1183226_4 | 0 | r2SCAN | null | -2.900216 | [
1.0339899053,
1.215523275,
1.0400931778,
0.8928485602
] | [
11.148945,
11.096046,
10.795987,
10.959021
] | [
0.255153,
0.816678,
0.131694,
0.508546
] | {
"original_mp_id": "mp-1183226",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.02855,
-0.030428,
0.031697,
0.02728
] | {
"partial_charges": [
-0.050996,
0.033711,
0.031048,
-0.013763
],
"bond_order_sums": [
4.309986,
3.935605,
3.590594,
3.629132
],
"spin_moments": [
0.167298,
0.864321,
0.149484,
0.530968
],
"dipoles": [
[
0.053445,
-0.062515,
-0.034944
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:16.768555+00:00",
"license": null
} | 6 | [
"C",
"Gd",
"U"
] | 3 | {
"Gd": 1,
"U": 1,
"C": 4
} | {
"Gd": 1,
"U": 1,
"C": 4
} | GdUC4 | ABC4 | C-Gd-U | 80.621764 | 9.130947 | 13.436961 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-3.61494,
0,
0
],
[
0,
3.61494,
0
],
[
0,
0,
-6.169502
]
],
"pbc": [
true,
tr... | -162.163327 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.60208174
],
[
0,
0,
-0.57543883
],
[
0,
0,
0.57543883
],
[
0,
0,
0.60208174
]
] | [
27.18509766,
27.18509766,
3.10016169,
0,
0,
0
] | mp-1224421 | 0 | r2SCAN | -0.222656 | -6.871076 | [
0,
0,
0.60208174,
0.57543883,
0.57543883,
0.60208174
] | [
16.196804,
12.033342,
5.096816,
4.782947,
4.976774,
4.913318
] | [
6.994586,
1.881438,
0.052914,
-0.011653,
-0.011546,
0.051362
] | {
"original_mp_id": "mp-1224421",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.921251,
1.046365,
-0.524802,
-0.459047,
-0.458993,
-0.524774
] | {
"partial_charges": [
1.853837,
2.050898,
-1.072252,
-0.880185,
-0.880098,
-1.0722
],
"bond_order_sums": [
2.852779,
4.021645,
4.617188,
4.378221,
4.378186,
4.617163
],
"spin_moments": [
6.886663,
2.097103,
0.009503,
-0.022834,
-0.022835,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:17.747259+00:00",
"license": null
} | 28 | [
"I",
"Li",
"O"
] | 3 | {
"Li": 4,
"I": 4,
"O": 20
} | {
"Li": 1,
"I": 1,
"O": 5
} | LiIO5 | ABC5 | I-Li-O | 939.487846 | 1.511861 | 33.553137 | {
"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": [
[
10.9895380324,
0,
0
],
[
-5.4552187124,
7.2328752294,
0
],
[
-0.6807831326,
2.175784113,
11.8195449375
... | -230.794377 | [
[
-0.37970278,
-0.19370951,
-0.08636968
],
[
-0.23311319,
-0.07057514,
-0.6310031
],
[
0.43170315,
-0.69854461,
0.70788042
],
[
0.39785845,
-0.04903596,
-0.36945786
],
[
-1.08657161,
-1.87445062,
-1.96507323
],
[
0.75754252,
-2.... | [
-28.06638747,
-10.4699001,
-5.82725962,
-7.12445125,
0.33659458,
1.02637182
] | matpes-20240214_1193215_4 | 0.4212 | r2SCAN | null | -2.501166 | [
0.4349221735,
0.6763782388,
1.0841710524,
0.5451559244,
2.9250155196,
3.0614508776,
2.6714573933,
2.2139080139,
2.5433039697,
1.2277915286,
1.1588852651,
1.0027496278,
1.183077202,
1.0750563324,
2.0675390618,
2.3039427537,
0.9408334065,
0.9972695072,
0.6674239545,
1.3831742419,... | [
2.083376,
2.090253,
2.094398,
2.082045,
3.718003,
3.595884,
3.830382,
3.813738,
6.951371,
7.026836,
6.973999,
7.000035,
6.872671,
6.833363,
6.792421,
6.860568,
6.595769,
6.877465,
6.689287,
6.752792,
6.880411,
6.83756,
6.85208,
6.764253,
6.839563,
6.774958,
6.8220... | [
-0.001588,
-0.00151,
-0.001257,
-0.001502,
-0.059979,
-0.057517,
-0.06559,
-0.069161,
0.127578,
0.053851,
0.104863,
0.10437,
0.497081,
0.550146,
0.558522,
0.481585,
0.738686,
0.416796,
0.573104,
0.470971,
0.298001,
0.488655,
0.369069,
0.506868,
0.487795,
0.500519,
... | {
"original_mp_id": "mp-1193215",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 221,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.499974,
0.541491,
0.538681,
0.49714,
1.246965,
1.268907,
1.23326,
1.232222,
-0.415745,
-0.442024,
-0.416845,
-0.411219,
-0.417243,
-0.348055,
-0.34109,
-0.402835,
-0.209484,
-0.365761,
-0.256974,
-0.281715,
-0.404073,
-0.376583,
-0.36752,
-0.317928,
-0.365423,
-0.... | {
"partial_charges": [
0.831623,
0.829176,
0.821459,
0.831042,
1.837641,
1.875837,
1.769454,
1.790354,
-0.639044,
-0.685196,
-0.662769,
-0.670882,
-0.592218,
-0.567236,
-0.557934,
-0.620376,
-0.305256,
-0.54807,
-0.358136,
-0.444523,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:57:49.771425+00:00",
"license": null
} | 36 | [
"Ge",
"Ni",
"O"
] | 3 | {
"Ni": 4,
"Ge": 8,
"O": 24
} | {
"Ni": 1,
"Ge": 2,
"O": 6
} | Ni(GeO3)2 | AB2C6 | Ge-Ni-O | 470.704053 | 4.232907 | 13.075113 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.973867,
0,
0
],
[
0,
5.370494,
0
],
[
0,
2.67946,
9.76684
]
],
"pbc": [
true,
... | -345.999813 | [
[
-0.11851303,
0.39592034,
0.01518262
],
[
-0.11851303,
-0.39592034,
-0.01518262
],
[
0.11851303,
-0.39592034,
-0.01518262
],
[
0.11851303,
0.39592034,
0.01518262
],
[
-0.25657291,
-0.1197949,
0.4517134
],
[
-0.25657291,
0.11979... | [
-73.23730788,
-91.87095187,
-80.14737618,
-5.62565114,
0,
0
] | mp-1043444 | 0 | r2SCAN | -1.22559 | -4.425948 | [
0.4135562427,
0.4135562427,
0.4135562427,
0.4135562427,
0.5331280071,
0.5331280071,
0.5331280071,
0.5331280071,
0.4161546325,
0.4161546325,
0.4161546325,
0.4161546325,
0.5853557386,
0.5853557386,
0.5853557386,
0.5853557386,
0.5706455496,
0.5706455496,
0.5706455496,
0.5706455496... | [
14.481593,
14.481593,
14.481593,
14.481593,
11.568262,
11.568262,
11.568253,
11.568253,
11.532163,
11.532163,
11.532163,
11.532163,
7.126559,
7.126559,
7.126559,
7.126559,
7.191953,
7.191953,
7.191953,
7.191953,
7.07064,
7.070641,
7.070595,
7.070593,
6.996104,
6.996... | [
0.778089,
0.778089,
0.778089,
0.778089,
0.017497,
0.017497,
0.017496,
0.017496,
0.018608,
0.018608,
0.018608,
0.018608,
-0.173201,
-0.173201,
-0.173201,
-0.173201,
-0.040141,
-0.040141,
-0.040141,
-0.040141,
-0.182704,
-0.182704,
-0.182705,
-0.182705,
-0.26589,
-0.2... | {
"original_mp_id": "mp-1043444",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.832829,
0.832829,
0.832829,
0.832829,
0.666535,
0.666535,
0.666535,
0.666535,
0.649628,
0.649628,
0.649628,
0.649628,
-0.326065,
-0.326065,
-0.326065,
-0.326065,
-0.344112,
-0.344112,
-0.344112,
-0.344112,
-0.331339,
-0.331339,
-0.331339,
-0.331339,
-0.365405,
-0.... | {
"partial_charges": [
1.340883,
1.340883,
1.340883,
1.340883,
1.703607,
1.703607,
1.703607,
1.703607,
1.727892,
1.727892,
1.727892,
1.727892,
-0.764829,
-0.764829,
-0.764829,
-0.764829,
-0.810322,
-0.810322,
-0.810322,
-0.810322,
-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 14:57:26.236089+00:00",
"license": null
} | 1 | [
"Eu"
] | 1 | {
"Eu": 1
} | {
"Eu": 1
} | Eu | A | Eu | 43.402719 | 5.813971 | 43.402719 | {
"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": [
[
3.41618408,
2e-8,
1.97233544
],
[
1.13872839,
3.22080933,
1.97233544
],
[
2e-8,
2e-8,
3.94466981
... | -39.690007 | [
[
0,
0,
0
]
] | [
-6.66090048,
-6.66090085,
-6.66090124,
-7.7e-7,
-0.00000108,
-7.6e-7
] | mp-623532 | 0 | r2SCAN | 0.017302 | -2.184296 | [
0
] | [
17
] | [
7.888612
] | {
"original_mp_id": "mp-623532",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0
] | {
"partial_charges": [
0
],
"bond_order_sums": [
2.245859
],
"spin_moments": [
7.888612
],
"dipoles": [
[
0,
0,
0
]
],
"rsquared_moments": [
69.473722
],
"rcubed_moments": [
188.244295
],
"rfourth_moments": [
680.207005
]
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.