builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:58.633975+00:00",
"license": null
} | 16 | [
"Cu",
"Mg",
"Ni"
] | 3 | {
"Mg": 14,
"Cu": 1,
"Ni": 1
} | {
"Mg": 14,
"Cu": 1,
"Ni": 1
} | Mg14CuNi | ABC14 | Cu-Mg-Ni | 332.696975 | 2.308452 | 20.793561 | {
"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": [
[
6.28231844,
-0.06370203,
0
],
[
-3.19632679,
5.53619983,
0
],
[
0,
0,
9.62203863
]
],
"pb... | -30.000476 | [
[
0.0145946,
0.0084262,
0
],
[
0.01485311,
0.00857545,
0
],
[
0.00934215,
0.02513991,
0
],
[
-0.03073251,
-0.0173619,
0
],
[
0.02644288,
-0.00447942,
0
],
[
-0.0304021,
-0.01793418,
0
],
[
0.01129854,
0.01258671,... | [
-3.63434394,
-3.32083881,
4.1661889,
0,
0,
-0.27150277
] | mp-1027871 | 0 | PBE | 0.02565 | -1.833728 | [
0.0168523944,
0.0171508956,
0.0268195981,
0.0352976308,
0.026819603,
0.0352976274,
0.0387923386,
0.0387923386,
0.0387923385,
0.0387923385,
0.0142171268,
0.0142171268,
0.0389130603,
0.0389130603,
0.047072441,
0.036959862
] | [
7.782191,
7.875643,
7.731627,
7.937774,
7.728574,
7.94348,
7.03773,
7.03773,
7.038684,
7.038684,
7.96324,
7.96324,
7.62299,
7.62299,
19.538729,
19.136693
] | [
-0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0
] | {
"original_mp_id": "mp-1027871",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.005277,
0.006341,
0.026343,
-0.005829,
0.026343,
-0.005831,
0.020111,
0.020111,
0.020106,
0.020106,
0.00191,
0.00191,
0.004666,
0.004666,
0.004774,
-0.151004
] | {
"partial_charges": [
-0.067472,
-0.072507,
0.360604,
-0.044881,
0.360595,
-0.044887,
0.252411,
0.252411,
0.252414,
0.252414,
0.036793,
0.036793,
0.076213,
0.076213,
-0.763861,
-0.963256
],
"bond_order_sums": [
2.120907,
2.115778,
2.0390... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:37.578833+00:00",
"license": null
} | 18 | [
"Eu",
"Mg",
"Na",
"O",
"Ti"
] | 5 | {
"Na": 2,
"Eu": 2,
"Mg": 1,
"Ti": 3,
"O": 10
} | {
"Na": 2,
"Eu": 2,
"Mg": 1,
"Ti": 3,
"O": 10
} | Na2Eu2MgTi3O10 | AB2C2D3E10 | Eu-Mg-Na-O-Ti | 240.958514 | 4.671036 | 13.386584 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.864848,
0,
-0.51411
],
[
-0.068388,
3.864242,
-0.51411
],
[
0.173336,
0.17643,
16.087184
]
... | -147.423237 | [
[
-0.00215773,
-0.00219625,
-0.01622081
],
[
0.00215773,
0.00219625,
0.01622081
],
[
-0.00919421,
-0.00935836,
-0.06911781
],
[
0.00919421,
0.00935836,
0.06911781
],
[
0,
0,
0
],
[
0.00134006,
0.00136399,
0.01007396
],
[... | [
-3.77726568,
-3.77503057,
-0.33593134,
0.47433976,
0.46601944,
0.06309767
] | mp-2229436 | 0 | PBE | -2.633994 | -5.849942 | [
0.0165104206,
0.0165104206,
0.070351859,
0.070351859,
0,
0.0102538237,
0.0102538237,
0,
0.0597077496,
0.0597077496,
0.0597077496,
0.0597077496,
0.0331833734,
0.0331833734,
0.2779944277,
0,
0,
0.2779944277
] | [
6.123299,
6.123299,
15.346969,
15.346969,
6.318439,
7.962938,
7.962938,
7.976486,
7.276082,
7.276082,
7.276082,
7.276082,
7.142175,
7.142253,
7.302405,
7.422549,
7.422549,
7.302405
] | [
0.000414,
0.000414,
6.72589,
6.72589,
0.013942,
0.070974,
0.070974,
0.017248,
0.003578,
0.003578,
0.003578,
0.003578,
-0.000053,
-0.000053,
-0.005912,
0.012169,
0.012169,
-0.005912
] | {
"original_mp_id": "mp-2229436",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.611639,
0.61164,
0.860657,
0.860655,
0.796583,
1.281148,
1.281148,
1.353239,
-0.801539,
-0.801539,
-0.801538,
-0.801538,
-0.779754,
-0.779754,
-0.618538,
-0.826985,
-0.826985,
-0.618537
] | {
"partial_charges": [
0.877255,
0.877254,
1.535897,
1.535893,
1.46071,
2.077619,
2.077622,
2.127619,
-1.261139,
-1.261139,
-1.261133,
-1.261133,
-1.157591,
-1.157593,
-1.219152,
-1.385916,
-1.385916,
-1.219155
],
"bond_order_sums": [
0.4... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.314103+00:00",
"license": null
} | 3 | [
"B",
"Li",
"Si"
] | 3 | {
"Li": 1,
"Si": 1,
"B": 1
} | {
"Li": 1,
"Si": 1,
"B": 1
} | LiSiB | ABC | B-Li-Si | 36.925523 | 2.06131 | 12.308508 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.2211766806,
0,
0
],
[
0.5850755477,
4.0125491876,
0
],
[
-0.0082692688,
0.580630527,
4.1430786919
... | -11.878949 | [
[
-0.24290887,
0.02635014,
0.08450281
],
[
0.15327841,
-2.02522031,
-0.27405991
],
[
0.08963046,
1.99887017,
0.18955711
]
] | [
238.68415854,
-16.49564077,
-27.10453058,
-1.10498307,
-5.54646853,
73.24895464
] | matpes-20240214_1100392_33 | 0 | PBE | null | -3.488199 | [
0.2585338931,
2.0494195298,
2.0098376735
] | [
2.177834,
3.370619,
4.451547
] | [
0.000069,
0.000106,
0.000137
] | {
"original_mp_id": "mp-1100392",
"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"
} | [
0.401536,
-0.025387,
-0.376148
] | {
"partial_charges": [
0.639899,
-0.075643,
-0.564256
],
"bond_order_sums": [
0.713914,
4.93059,
3.838942
],
"spin_moments": [
0.000073,
0.000126,
0.000113
],
"dipoles": [
[
-0.003628,
-0.016499,
0.004309
],
[
-0.028396,
0.04007... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.791256+00:00",
"license": null
} | 7 | [
"As",
"C"
] | 2 | {
"As": 4,
"C": 3
} | {
"As": 4,
"C": 3
} | As4C3 | A3B4 | As-C | 114.867078 | 4.853207 | 16.409583 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.502451075,
0,
0
],
[
-2.9012294876,
2.857913255,
0
],
[
-1.0595229132,
0.8859373116,
6.1811521795
... | -37.962329 | [
[
-0.36325617,
-1.11566728,
0.1342743
],
[
-0.34092467,
-2.73515339,
-0.20893521
],
[
0.12308427,
1.50523857,
-0.74729407
],
[
0.15046293,
3.59192254,
1.50561115
],
[
0.50640093,
0.16158244,
2.63713814
],
[
0.18903998,
0.0091540... | [
-5.07216552,
203.6922697,
76.61603254,
30.88571174,
9.88588839,
20.32415529
] | matpes-20240214_568505_31 | 0 | PBE | null | -3.909774 | [
1.180973375,
2.7642264052,
1.6850345151,
3.8976161383,
2.6901762686,
1.5881833111,
2.2626347344
] | [
4.418421,
4.440979,
4.471059,
4.357263,
4.592272,
5.073034,
4.646971
] | [
-0.000054,
-0.000033,
-0.000053,
-0.000054,
-0.000102,
-0.000036,
-0.000091
] | {
"original_mp_id": "mp-568505",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 625,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.10681,
0.102773,
0.118552,
0.098859,
-0.132694,
-0.15907,
-0.135229
] | {
"partial_charges": [
0.175279,
0.173666,
0.199348,
0.223736,
-0.192536,
-0.381593,
-0.1979
],
"bond_order_sums": [
3.491531,
3.478729,
3.363871,
3.692947,
3.920117,
3.379504,
4.030465
],
"spin_moments": [
-0.00007,
-0.000048,
-0.000078,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:18.722330+00:00",
"license": null
} | 13 | [
"C",
"Fe",
"N"
] | 3 | {
"Fe": 1,
"C": 6,
"N": 6
} | {
"Fe": 1,
"C": 6,
"N": 6
} | Fe(CN)6 | AB6C6 | C-Fe-N | 445.784604 | 0.789507 | 34.291123 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.3842183015,
0,
0
],
[
0.2098061747,
7.3546854364,
0
],
[
-0.235586347,
-3.7795508918,
6.4589639462
... | -98.022585 | [
[
-1.51202684,
1.02673565,
0.73974663
],
[
0.43503796,
0.70483692,
0.77453237
],
[
-2.55601557,
-1.03455904,
-2.05269197
],
[
0.97706607,
0.83904305,
-1.33278622
],
[
-0.85398057,
-0.40851441,
0.80136825
],
[
3.66975451,
-2.9469... | [
12.07856425,
4.00426041,
0.67764439,
1.86731285,
-3.8863146,
-9.09041807
] | matpes-20240214_1212727_11 | 0.2831 | PBE | null | -5.2605 | [
1.9717089888,
1.1339988989,
3.4375968823,
1.8533673282,
1.2403055709,
4.792693123,
0.5554374435,
0.359917942,
2.6498719791,
0.9933820028,
1.1177499143,
3.8434839483,
0.8281589865
] | [
12.741371,
3.214131,
3.190535,
3.197719,
3.19784,
3.185311,
3.205345,
5.988135,
6.032385,
6.028783,
5.999271,
6.047039,
5.972136
] | [
2.173345,
-0.09201,
-0.071751,
-0.09162,
-0.081672,
-0.078921,
-0.082127,
0.008141,
0.046999,
0.010016,
0.058862,
-0.001129,
0.202657
] | {
"original_mp_id": "mp-1212727",
"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"
} | [
0.692687,
0.085253,
0.083357,
0.08657,
0.077745,
0.088596,
0.057239,
-0.191886,
-0.199813,
-0.209552,
-0.189946,
-0.2025,
-0.17775
] | {
"partial_charges": [
0.544256,
0.006516,
0.003894,
0.015394,
0.011558,
-0.004786,
0.008091,
-0.095402,
-0.098497,
-0.122959,
-0.095336,
-0.09646,
-0.076268
],
"bond_order_sums": [
4.297732,
3.538459,
3.618676,
3.577299,
3.636442,
3.5898... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:26.792983+00:00",
"license": null
} | 38 | [
"C",
"H",
"O",
"U"
] | 4 | {
"U": 2,
"H": 8,
"C": 8,
"O": 20
} | {
"U": 1,
"H": 4,
"C": 4,
"O": 10
} | UH4(C2O5)2 | AB4C4D10 | C-H-O-U | 435.888584 | 3.429337 | 11.470752 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.798557,
0,
0
],
[
1.42062,
6.648475,
0
],
[
0.10954,
0.088606,
9.643545
]
],
"pbc": [
... | -275.275402 | [
[
-0.02912106,
0.03600091,
0
],
[
0.02912106,
-0.03600091,
0
],
[
0.02934144,
-0.02418578,
0.11048963
],
[
0.0175207,
-0.03374754,
-0.11048963
],
[
-0.02934144,
0.02418578,
-0.11048963
],
[
-0.0175207,
0.03374754,
0.11048963... | [
-0.94141596,
-2.77236184,
-0.70633868,
2.16475365,
2.67617657,
4.28439478
] | matpes-20240214_1197308_0 | 0.1689 | PBE | null | -5.684427 | [
0.0463044453,
0.0463044453,
0.1168496059,
0.116849603,
0.1168496059,
0.116849603,
0.1585441665,
0.1585441643,
0.1585441665,
0.1585441643,
0.2353756906,
0.2353756771,
0.2353756906,
0.2353756771,
0.2076507011,
0.2076507127,
0.2076507011,
0.2076507127,
0.0502955636,
0.0502955642,
... | [
11.299327,
11.299324,
0.352352,
0.352355,
0.35236,
0.352357,
0.369663,
0.36966,
0.369648,
0.369651,
2.403241,
2.383234,
2.383239,
2.403332,
2.38626,
2.405265,
2.405229,
2.386494,
7.220754,
7.220755,
7.220761,
7.22076,
7.157626,
7.157767,
7.1578,
7.157635,
7.155125... | [
1.990764,
1.990764,
0.000069,
0.000069,
0.000069,
0.000069,
0.00047,
0.00047,
0.00047,
0.00047,
0.005398,
0.005398,
0.005398,
0.005398,
0.005013,
0.005016,
0.005016,
0.005013,
0.005547,
0.005547,
0.005547,
0.005547,
-0.007141,
-0.00714,
-0.00714,
-0.00714,
0.00105... | {
"original_mp_id": "mp-1197308",
"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"
} | [
1.656261,
1.656271,
0.316218,
0.31625,
0.316222,
0.316226,
0.322545,
0.322552,
0.322549,
0.322542,
0.227982,
0.227973,
0.227977,
0.227966,
0.23288,
0.232896,
0.232908,
0.232891,
-0.612423,
-0.612439,
-0.61242,
-0.612419,
-0.344864,
-0.34486,
-0.34486,
-0.344871,
-... | {
"partial_charges": [
2.322545,
2.322595,
0.423,
0.42306,
0.422999,
0.423007,
0.422105,
0.422127,
0.422111,
0.422103,
0.505239,
0.505246,
0.505223,
0.505194,
0.509615,
0.509644,
0.509641,
0.509611,
-0.809707,
-0.809779,
-0.8097,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:39.472679+00:00",
"license": null
} | 5 | [
"Ni",
"Si",
"U"
] | 3 | {
"U": 1,
"Si": 2,
"Ni": 2
} | {
"U": 1,
"Si": 2,
"Ni": 2
} | U(SiNi)2 | AB2C2 | Ni-Si-U | 74.383075 | 9.188324 | 14.876615 | {
"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": [
[
4.002679,
0,
0
],
[
0.000001,
4.00268,
0
],
[
-2.001341,
-2.001339,
4.64272
]
],
"pbc": [... | -35.964716 | [
[
0,
0,
0
],
[
7e-8,
-7e-8,
-0.33623502
],
[
-7e-8,
7e-8,
0.33623502
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-5.94889846,
-5.94890143,
14.98423132,
0.00000323,
-0.00000323,
-0.00000149
] | matpes-20240214_20596_0 | 0 | PBE | null | -5.820099 | [
0,
0.33623502,
0.33623502,
0,
0
] | [
12.491478,
4.150882,
4.225433,
16.565922,
16.566284
] | [
1.653174,
0.002085,
0.003052,
-0.037989,
-0.03799
] | {
"original_mp_id": "mp-20596",
"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"
} | [
0.911965,
-0.765621,
-0.765629,
0.309642,
0.309642
] | {
"partial_charges": [
1.262499,
-0.442477,
-0.442488,
-0.188766,
-0.188767
],
"bond_order_sums": [
3.893917,
5.031977,
5.031979,
4.152358,
4.152359
],
"spin_moments": [
1.707154,
-0.012675,
-0.012675,
-0.049736,
-0.049736
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:34.892999+00:00",
"license": null
} | 15 | [
"Ba",
"Mo",
"S"
] | 3 | {
"Ba": 1,
"Mo": 6,
"S": 8
} | {
"Ba": 1,
"Mo": 6,
"S": 8
} | Ba(Mo3S4)2 | AB6C8 | Ba-Mo-S | 302.829362 | 5.3161 | 20.188624 | {
"crystal_system": "Trigonal",
"symbol": "R-3",
"number": 148,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.71522212,
-0.00286245,
0.14824431
],
[
0.14494917,
6.71366041,
0.14815288
],
[
-0.00292375,
-0.00277012,
... | -115.619048 | [
[
0,
0,
0
],
[
-0.09344613,
0.27929102,
0.07926592
],
[
0.28101288,
0.07518434,
-0.09163966
],
[
0.07301178,
-0.09956725,
0.27888065
],
[
0.09344613,
-0.27929102,
-0.07926592
],
[
-0.28101288,
-0.07518434,
0.09163966
],
... | [
4.98607905,
5.01978612,
4.95004732,
-0.78339362,
-0.80080446,
-0.76596616
] | mp-3835 | 0 | PBE | -0.922917 | -5.301275 | [
0,
0.3049897361,
0.3049897556,
0.3049897937,
0.3049897361,
0.3049897556,
0.3049897937,
0.1558407885,
0.1558407885,
0.1111688272,
0.1111688384,
0.1111688355,
0.1111688272,
0.1111688384,
0.1111688355
] | [
8.498599,
11.070193,
11.070193,
11.070193,
11.070193,
11.070193,
11.070193,
6.80709,
6.807131,
6.910986,
6.91101,
6.911021,
6.911021,
6.910996,
6.910986
] | [
0.000313,
0.003321,
0.003321,
0.003321,
0.003321,
0.003321,
0.003321,
0.001376,
0.001376,
0.000883,
0.000883,
0.000883,
0.000883,
0.000883,
0.000883
] | {
"original_mp_id": "mp-3835",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.541388,
0.499085,
0.499086,
0.499083,
0.499083,
0.499084,
0.499081,
-0.474351,
-0.474351,
-0.431197,
-0.431197,
-0.431199,
-0.431197,
-0.431197,
-0.431199
] | {
"partial_charges": [
1.389958,
0.450065,
0.450067,
0.450063,
0.450062,
0.450064,
0.45006,
-0.480726,
-0.480725,
-0.521479,
-0.521481,
-0.521484,
-0.521479,
-0.521481,
-0.521484
],
"bond_order_sums": [
1.73583,
4.844781,
4.844777,
4.8447... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.039292+00:00",
"license": null
} | 10 | [
"O",
"Si",
"Zn"
] | 3 | {
"Zn": 2,
"Si": 2,
"O": 6
} | {
"Zn": 1,
"Si": 1,
"O": 3
} | ZnSiO3 | ABC3 | O-Si-Zn | 150.016807 | 3.132371 | 15.001681 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.2662352821,
0,
0
],
[
3.0845034084,
10.2405341564,
0
],
[
2.8154324015,
2.6293741262,
2.7817432848
... | -57.585576 | [
[
-1.0172998,
-0.84015852,
0.50739441
],
[
-0.65698434,
0.05535978,
-0.06029155
],
[
-1.10636675,
1.13897186,
0.10632096
],
[
0.48441972,
-2.04676218,
0.34295775
],
[
-0.59977761,
0.44754798,
-0.30108943
],
[
0.68809877,
0.10565... | [
59.96636874,
-39.8143004,
94.35790836,
120.09991654,
-26.41211428,
-89.00273586
] | matpes-20240214_1020623_1 | 0 | PBE | null | -4.66305 | [
1.4135820843,
0.6620635915,
1.5914171137,
2.1310837395,
0.8066518584,
0.6980847255,
1.4367660779,
1.071580335,
0.5526557949,
2.3876764421
] | [
10.815546,
10.800435,
0.845002,
0.863033,
7.479435,
7.399505,
7.378839,
7.565102,
7.508512,
7.34459
] | [
0.000001,
-0.000012,
-0.000004,
-0.000004,
-0.000006,
-0.000007,
-0.000001,
-0.000008,
-0.000009,
0.000008
] | {
"original_mp_id": "mp-1020623",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 596,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.741325,
0.775046,
0.375729,
0.304998,
-0.33897,
-0.348371,
-0.427065,
-0.3266,
-0.336985,
-0.419107
] | {
"partial_charges": [
1.014174,
0.89859,
1.766103,
1.62516,
-0.852904,
-0.825103,
-0.90636,
-0.911267,
-0.864958,
-0.943436
],
"bond_order_sums": [
1.570881,
2.350457,
3.739845,
3.994946,
2.313304,
2.369184,
2.127801,
2.522143,
2.299209,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:23.424107+00:00",
"license": null
} | 4 | [
"Mn",
"Sn",
"V"
] | 3 | {
"Mn": 2,
"V": 1,
"Sn": 1
} | {
"Mn": 2,
"V": 1,
"Sn": 1
} | Mn2VSn | ABC2 | Mn-Sn-V | 55.543472 | 8.356814 | 13.885868 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7397830068,
0,
0
],
[
-0.8995545608,
2.4174906058,
0
],
[
0.9794553981,
0.2632210117,
8.3859460446
... | -28.665329 | [
[
-0.2619504,
-0.24034643,
-0.16079223
],
[
0.1458465,
0.31539369,
-0.42295828
],
[
0.05204607,
-0.1647636,
0.37071507
],
[
0.06405784,
0.08971634,
0.21303544
]
] | [
128.93907822,
226.77445383,
14.16606037,
33.6137763,
-4.23495935,
-27.5535935
] | matpes-20240214_1206646_59 | 0 | PBE | null | -3.520378 | [
0.3901776002,
0.5473920787,
0.4090055017,
0.2398677286
] | [
13.225581,
12.986115,
10.56536,
14.222944
] | [
1.175888,
-0.053053,
-0.185938,
0.005862
] | {
"original_mp_id": "mp-1206646",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 480,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.132273,
0.022829,
0.265307,
-0.155864
] | {
"partial_charges": [
-0.148237,
0.002917,
0.111716,
0.033604
],
"bond_order_sums": [
4.465242,
3.950376,
4.03074,
4.706878
],
"spin_moments": [
1.172889,
-0.037949,
-0.193698,
0.001517
],
"dipoles": [
[
-0.014315,
-0.019242,
-0.062317... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:03.901282+00:00",
"license": null
} | 22 | [
"C",
"Mn",
"N"
] | 3 | {
"Mn": 2,
"C": 8,
"N": 12
} | {
"Mn": 1,
"C": 4,
"N": 6
} | Mn(C2N3)2 | AB4C6 | C-Mn-N | 350.542963 | 1.771856 | 15.933771 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnnm",
"number": 58,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.261533,
0,
0
],
[
0,
7.443409,
0
],
[
0,
0,
7.521227
]
],
"pbc": [
true,
tr... | -186.099479 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04272266,
-0.02402445,
-0.05116745
],
[
0.04272266,
-0.02402445,
0.05116745
],
[
0.04272266,
0.02402445,
-0.05116745
],
[
-0.04272266,
0.02402445,
-0.05116745
],
[
-0.04272266,
-0.02... | [
-0.92394336,
-1.67161519,
-3.4634296,
0,
0,
0
] | mp-581026 | 1.5984 | PBE | 0.260255 | -5.8272 | [
0,
0,
0.0708555419,
0.0708555419,
0.0708555419,
0.0708555419,
0.0708555419,
0.0708555419,
0.0708555419,
0.0708555419,
0.0365080542,
0.0365080542,
0.0274391302,
0.0365080542,
0.0365080542,
0.0274391302,
0.0365080542,
0.0365080542,
0.0274391302,
0.0365080542,
0.0274391302,
0.... | [
11.482374,
11.482374,
2.425638,
2.425638,
2.425638,
2.425638,
2.425638,
2.425638,
2.425638,
2.425638,
6.290172,
6.290171,
6.327223,
6.290171,
6.290072,
6.327365,
6.290072,
6.290072,
6.327365,
6.290072,
6.327223,
6.290172
] | [
4.509154,
4.509154,
0.033195,
0.033195,
0.033195,
0.033195,
0.033195,
0.033195,
0.033195,
0.033195,
0.060371,
0.060371,
0.058296,
0.060371,
0.06037,
0.058297,
0.06037,
0.06037,
0.058297,
0.06037,
0.058296,
0.060371
] | {
"original_mp_id": "mp-581026",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.678282,
0.678282,
0.333229,
0.333234,
0.33323,
0.333231,
0.33323,
0.333236,
0.333237,
0.333237,
-0.35434,
-0.35434,
-0.296926,
-0.35434,
-0.35434,
-0.296926,
-0.35434,
-0.354341,
-0.296926,
-0.35434,
-0.296926,
-0.35434
] | {
"partial_charges": [
0.958518,
0.958518,
0.484328,
0.484334,
0.484329,
0.484331,
0.484329,
0.484337,
0.484337,
0.484337,
-0.520954,
-0.520955,
-0.406016,
-0.520955,
-0.520955,
-0.406016,
-0.520954,
-0.520955,
-0.406016,
-0.520954,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.641027+00:00",
"license": null
} | 2 | [
"Co",
"Re"
] | 2 | {
"Co": 1,
"Re": 1
} | {
"Co": 1,
"Re": 1
} | CoRe | AB | Co-Re | 26.117107 | 15.586139 | 13.058554 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6588226366,
0,
0
],
[
0.3432567408,
2.635676787,
0
],
[
0.1100984901,
-0.836733649,
3.726864037
... | -18.507352 | [
[
-0.01642833,
0.02582185,
-0.40255627
],
[
0.01642833,
-0.02582185,
0.40255627
]
] | [
14.18817838,
-63.79270683,
208.74566425,
325.84349733,
-132.62473223,
-42.57755166
] | matpes-20240214_1225995_71 | 0 | PBE | null | -6.103419 | [
0.4037179814,
0.4037179814
] | [
9.055959,
12.944041
] | [
0.548496,
0.045878
] | {
"original_mp_id": "mp-1225995",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 923,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.007744,
-0.007744
] | {
"partial_charges": [
0.042089,
-0.042089
],
"bond_order_sums": [
3.99,
6.022524
],
"spin_moments": [
0.550902,
0.043472
],
"dipoles": [
[
-0.006626,
-0.007983,
-0.006282
],
[
0.009174,
0.011561,
0.007893
]
],
"rsquared_momen... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:03.765969+00:00",
"license": null
} | 4 | [
"Ag",
"Bi",
"Ca"
] | 3 | {
"Ca": 2,
"Ag": 1,
"Bi": 1
} | {
"Ca": 2,
"Ag": 1,
"Bi": 1
} | Ca2AgBi | ABC2 | Ag-Bi-Ca | 122.602141 | 5.377081 | 30.650535 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.9045033834,
0,
0
],
[
2.3971644088,
5.2856300446,
0
],
[
1.3962626806,
0.9826813079,
3.9284200132
... | -12.057557 | [
[
-0.14166557,
0.13937397,
0.12694121
],
[
0.06968986,
0.11751047,
-0.04693887
],
[
0.36671479,
-0.54982936,
-0.23671631
],
[
-0.29473907,
0.29294493,
0.15671397
]
] | [
-6.11276972,
9.8185876,
19.18045572,
11.23599436,
20.32122666,
-11.52673481
] | matpes-20240214_983598_2 | 0 | PBE | null | -2.620651 | [
0.2358141387,
0.1444598375,
0.7020161492,
0.4441251173
] | [
8.742243,
8.740202,
12.259809,
6.257746
] | [
0.000083,
0.000108,
-0.000029,
-0.000064
] | {
"original_mp_id": "mp-983598",
"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"
} | [
0.114482,
0.100026,
0.052999,
-0.267507
] | {
"partial_charges": [
0.825791,
0.831552,
-0.774434,
-0.882909
],
"bond_order_sums": [
1.783266,
1.807734,
3.22183,
3.492589
],
"spin_moments": [
0.000066,
0.000081,
-0.000067,
0.000018
],
"dipoles": [
[
0.053864,
0.041915,
-0.035213
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.910262+00:00",
"license": null
} | 4 | [
"K",
"Rh"
] | 2 | {
"K": 3,
"Rh": 1
} | {
"K": 3,
"Rh": 1
} | K3Rh | AB3 | K-Rh | 239.639822 | 1.525837 | 59.909955 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.2900207656,
0,
0
],
[
0.5091867691,
4.9705552913,
0
],
[
3.1324457334,
-2.6529903653,
7.6648206919
... | -7.810379 | [
[
0.01450857,
0.14567935,
-0.15245536
],
[
0.02860091,
0.08672897,
0.15837505
],
[
0.30159278,
-0.12922642,
-0.0931603
],
[
-0.34470225,
-0.10318191,
0.08724061
]
] | [
-9.75856221,
-23.99012882,
-21.42964546,
-1.05869301,
2.97472493,
-5.0272047
] | matpes-20240214_1185110_3 | 0 | PBE | null | -1.458851 | [
0.2113660531,
0.182818442,
0.3410813892,
0.3702392088
] | [
8.400069,
8.441486,
8.458111,
16.700334
] | [
-0.015202,
-0.000018,
0.000276,
0.402047
] | {
"original_mp_id": "mp-1185110",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 28,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.193695,
0.189449,
0.185679,
-0.568823
] | {
"partial_charges": [
0.529576,
0.434188,
0.408752,
-1.372517
],
"bond_order_sums": [
1.137126,
1.052759,
1.061641,
2.324854
],
"spin_moments": [
-0.019835,
-0.000279,
0.000182,
0.407034
],
"dipoles": [
[
-0.052545,
0.00539,
-0.055727
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.303029+00:00",
"license": null
} | 7 | [
"Cl",
"Mg",
"O",
"W"
] | 4 | {
"Mg": 1,
"W": 1,
"Cl": 4,
"O": 1
} | {
"Mg": 1,
"W": 1,
"Cl": 4,
"O": 1
} | MgWCl4O | ABCD4 | Cl-Mg-O-W | 184.622808 | 3.291494 | 26.374687 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.2863447122,
0,
0
],
[
1.3790493677,
6.683894048,
0
],
[
3.3583850062,
-0.1240825419,
4.393975229
... | -34.146828 | [
[
0.44570678,
-0.36608864,
-0.48787108
],
[
-1.25125879,
-1.20525718,
0.55109014
],
[
-0.28263544,
0.17234998,
0.2282138
],
[
-0.34545371,
-0.51275319,
-0.19067569
],
[
-0.51116359,
0.02345889,
-0.05401915
],
[
-0.38249036,
0.76... | [
47.5401425,
0.76157951,
31.4506699,
0.38579055,
-5.72335747,
32.43373725
] | matpes-20240214_2228106_0 | 0 | PBE | null | -3.855117 | [
0.7554426628,
1.822633746,
0.4020806462,
0.6470017916,
0.5145450455,
0.8549667063,
2.5847108728
] | [
6.287639,
12.061437,
7.70416,
7.694532,
7.60195,
7.621011,
7.029271
] | [
0.008681,
1.462701,
0.075313,
0.06603,
0.082364,
0.091109,
0.033906
] | {
"original_mp_id": "mp-2228106",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 116,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.627552,
0.985468,
-0.216987,
-0.27973,
-0.266004,
-0.231923,
-0.618376
] | {
"partial_charges": [
1.343028,
1.295334,
-0.517455,
-0.552761,
-0.412885,
-0.443139,
-0.712121
],
"bond_order_sums": [
1.302247,
4.626891,
1.687852,
1.572647,
1.301424,
1.664295,
2.268346
],
"spin_moments": [
0.007903,
1.607574,
0.050322,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:16.270850+00:00",
"license": null
} | 4 | [
"Al",
"Cr",
"Mn"
] | 3 | {
"Mn": 2,
"Al": 1,
"Cr": 1
} | {
"Mn": 2,
"Al": 1,
"Cr": 1
} | Mn2AlCr | ABC2 | Al-Cr-Mn | 55.998338 | 5.600148 | 13.999585 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9131170767,
0,
0
],
[
-0.5463185325,
5.4803139753,
0
],
[
-0.7993706183,
-1.4789716016,
3.5076137222
... | -27.773069 | [
[
-0.45132136,
0.31998711,
-0.95790504
],
[
0.23470507,
-0.9409007,
0.2257474
],
[
-0.58151653,
0.01019569,
-0.26674166
],
[
0.79813282,
0.61071789,
0.99889931
]
] | [
-113.73258124,
210.69887829,
165.43206179,
-191.05264839,
-46.23300551,
217.08268965
] | matpes-20240214_864988_14 | 0 | PBE | null | -2.95457 | [
1.1061938285,
0.995661833,
0.6398566558,
1.4169658327
] | [
13.311537,
13.76881,
1.848297,
12.071357
] | [
0.975967,
2.055585,
-0.025708,
-1.370081
] | {
"original_mp_id": "mp-864988",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 522,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.063853,
0.188952,
-0.52018,
0.39508
] | {
"partial_charges": [
-0.30506,
-0.278305,
0.400392,
0.182974
],
"bond_order_sums": [
5.011126,
4.373383,
3.419158,
4.319755
],
"spin_moments": [
0.969401,
2.005155,
0.002986,
-1.341779
],
"dipoles": [
[
-0.009879,
-0.096037,
-0.063945... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:54.055111+00:00",
"license": null
} | 2 | [
"Cd",
"Np"
] | 2 | {
"Np": 1,
"Cd": 1
} | {
"Np": 1,
"Cd": 1
} | NpCd | AB | Cd-Np | 156.694575 | 3.702812 | 78.347287 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8399741687,
0,
0
],
[
1.242093307,
2.4974770831,
0
],
[
-1.2567450629,
0.4165074489,
22.0921538125
... | -11.983025 | [
[
0.12353815,
0.00210931,
-0.09666426
],
[
-0.12353815,
-0.00210931,
0.09666426
]
] | [
-5.02254964,
-11.45948145,
-3.65532997,
0.07781993,
4.35487447,
12.90137036
] | matpes-20240214_1186147_14 | 0 | PBE | null | -2.333271 | [
0.1568760748,
0.1568760748
] | [
14.975091,
12.024909
] | [
3.185041,
-0.026809
] | {
"original_mp_id": "mp-1186147",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 520,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.088131,
0.088131
] | {
"partial_charges": [
0.01313,
-0.01313
],
"bond_order_sums": [
5.856739,
2.999486
],
"spin_moments": [
3.187485,
-0.029246
],
"dipoles": [
[
0.001575,
0.001346,
0.012696
],
[
-0.001882,
0.003552,
-0.027453
]
],
"rsquared_mom... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:23.105064+00:00",
"license": null
} | 4 | [
"C",
"Cd",
"N"
] | 3 | {
"Cd": 1,
"C": 1,
"N": 2
} | {
"Cd": 1,
"C": 1,
"N": 2
} | CdCN2 | ABC2 | C-Cd-N | 60.418339 | 4.18953 | 15.104585 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9110812543,
0,
0
],
[
1.244271577,
4.4349219256,
0
],
[
0.2189371314,
0.4565879737,
3.4832605549
... | -24.086675 | [
[
0.80966065,
-1.24837787,
0.09133182
],
[
0.02624808,
1.71647432,
-0.21418865
],
[
-0.37300588,
0.36052331,
0.37592345
],
[
-0.46290285,
-0.82861976,
-0.25306661
]
] | [
-88.69511836,
67.33706239,
30.32433409,
30.10878112,
-2.35096312,
-108.48857312
] | matpes-20240214_10969_18 | 0.489 | PBE | null | -4.139749 | [
1.4907512119,
1.7299855001,
0.6406472382,
0.9823097599
] | [
10.838965,
2.601764,
6.273584,
6.285687
] | [
-0.000019,
-0.000001,
-0.000015,
-0.000009
] | {
"original_mp_id": "mp-10969",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 37,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.814772,
0.171228,
-0.470483,
-0.515517
] | {
"partial_charges": [
1.007196,
0.395076,
-0.692117,
-0.710154
],
"bond_order_sums": [
2.005967,
4.590754,
3.063178,
3.219901
],
"spin_moments": [
-0.00002,
-0.000009,
-0.00001,
-0.000006
],
"dipoles": [
[
0.033353,
-0.012681,
-0.01441... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:50.946668+00:00",
"license": null
} | 4 | [
"Ir",
"Pd",
"Zn"
] | 3 | {
"Zn": 2,
"Ir": 1,
"Pd": 1
} | {
"Zn": 2,
"Ir": 1,
"Pd": 1
} | Zn2IrPd | ABC2 | Ir-Pd-Zn | 58.46953 | 12.196554 | 14.617383 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7264156303,
0,
0
],
[
1.8270031377,
5.0008514862,
0
],
[
-0.1739114231,
0.2862480782,
4.2883831931
... | -16.597809 | [
[
0.10318477,
-0.99113683,
0.58867064
],
[
0.25851973,
0.46781211,
-0.1370293
],
[
-0.1345135,
-0.03022558,
-0.50312157
],
[
-0.22719101,
0.5535503,
0.05148023
]
] | [
12.43237925,
63.58973145,
38.9974643,
-24.44150136,
13.39120861,
-10.75543903
] | matpes-20240214_1097530_6 | 0 | PBE | null | -3.418174 | [
1.1573817153,
0.5517768119,
0.5216692262,
0.6005696494
] | [
11.548703,
11.607051,
9.533414,
10.310832
] | [
0.000012,
0.000013,
0.000719,
0.000012
] | {
"original_mp_id": "mp-1097530",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 226,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.020346,
-0.002589,
-0.162652,
0.144895
] | {
"partial_charges": [
0.174937,
0.137636,
-0.390337,
0.077765
],
"bond_order_sums": [
3.128254,
3.218676,
4.794364,
3.576424
],
"spin_moments": [
-0.000011,
-0.000023,
0.000773,
0.000018
],
"dipoles": [
[
0.00111,
0.008148,
0.024437
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:32.623274+00:00",
"license": null
} | 17 | [
"As",
"Fe",
"Mg",
"O",
"Sr",
"V"
] | 6 | {
"Sr": 4,
"Mg": 1,
"V": 2,
"Fe": 2,
"As": 2,
"O": 6
} | {
"Sr": 4,
"Mg": 1,
"V": 2,
"Fe": 2,
"As": 2,
"O": 6
} | Sr4MgV2Fe2(AsO3)2 | AB2C2D2E4F6 | As-Fe-Mg-O-Sr-V | 346.629365 | 3.99625 | 20.389963 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9351578598,
0,
0
],
[
-1.7524387378,
3.6801103646,
0
],
[
0.47268483,
-1.5061681205,
23.9354914527
... | -106.58435 | [
[
-0.07050293,
-0.15604781,
-0.45696411
],
[
-0.26693324,
0.00428554,
0.18173264
],
[
-0.44289456,
-0.03125302,
0.31766518
],
[
0.01443321,
0.45690436,
-0.26126339
],
[
-0.59520706,
0.04503846,
-0.33483923
],
[
-1.16654371,
1.15... | [
-26.61513895,
-20.00842661,
-37.97096978,
-12.12641699,
-1.19747235,
4.99460712
] | matpes-20240214_2232641_1 | 0 | PBE | null | -4.702411 | [
0.487993627,
0.322952741,
0.5459336124,
0.5265249004,
0.6844101235,
1.64228121,
1.1007200252,
0.997413755,
0.803956518,
1.0578389357,
0.3061440436,
1.0801819275,
0.5045495552,
0.5635991757,
0.334764034,
0.548945924,
0.849996476
] | [
8.494072,
8.476452,
8.670691,
8.631258,
6.491992,
9.331628,
9.450361,
14.002942,
14.335831,
6.436487,
5.795996,
7.262139,
7.270768,
7.190327,
7.33322,
7.385499,
7.440335
] | [
0.002949,
0.026886,
0.087633,
0.0553,
-0.026122,
1.728074,
1.923493,
2.31031,
2.086615,
-0.018468,
-0.095251,
0.048051,
-0.018183,
-0.002208,
0.023704,
0.012411,
0.032618
] | {
"original_mp_id": "mp-2232641",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 44,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.66414,
0.667947,
0.757566,
0.751768,
0.252915,
1.029463,
1.001052,
0.1013,
0.04171,
-0.385938,
-0.300441,
-0.581787,
-0.777189,
-0.644778,
-0.794643,
-0.897189,
-0.885895
] | {
"partial_charges": [
1.350718,
1.324147,
1.163539,
1.183087,
1.021682,
1.508067,
1.329509,
-0.042112,
-0.284433,
-1.128432,
-0.515322,
-1.164592,
-1.098191,
-1.041818,
-1.149323,
-1.20075,
-1.255775
],
"bond_order_sums": [
1.60191,
1.60... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:16.227180+00:00",
"license": null
} | 2 | [
"K",
"Se"
] | 2 | {
"K": 1,
"Se": 1
} | {
"K": 1,
"Se": 1
} | KSe | AB | K-Se | 61.222838 | 3.20208 | 30.611419 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1511878314,
0,
0
],
[
-1.1135643927,
2.5099701905,
0
],
[
-0.8460063298,
0.8476079076,
4.7351911041
... | -5.656571 | [
[
0.20886042,
0.11318748,
0.39497068
],
[
-0.20886042,
-0.11318748,
-0.39497068
]
] | [
-6.45799242,
79.32571484,
-26.23383365,
3.37345064,
11.05243083,
-43.13411706
] | matpes-20240214_1059621_17 | 0 | PBE | null | -2.34742 | [
0.4609077117,
0.4609077117
] | [
8.214522,
6.785478
] | [
0.000931,
0.033811
] | {
"original_mp_id": "mp-1059621",
"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"
} | [
0.390536,
-0.390536
] | {
"partial_charges": [
0.751819,
-0.751819
],
"bond_order_sums": [
0.982013,
2.432509
],
"spin_moments": [
0.001001,
0.033742
],
"dipoles": [
[
-0.00646,
-0.004556,
-0.018871
],
[
0.017058,
0.006838,
-0.027093
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:44.426956+00:00",
"license": null
} | 4 | [
"Mg",
"Ni",
"Zn"
] | 3 | {
"Mg": 1,
"Zn": 1,
"Ni": 2
} | {
"Mg": 1,
"Zn": 1,
"Ni": 2
} | MgZnNi2 | ABC2 | Mg-Ni-Zn | 96.620465 | 3.559277 | 24.155116 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.2560993317,
0,
0
],
[
0.8065557898,
6.1514661482,
0
],
[
-1.4421133553,
-2.0914633515,
1.6969243438
... | -11.212298 | [
[
-0.32025005,
-0.44018966,
-0.50467724
],
[
0.47144803,
0.91324417,
0.34373845
],
[
-0.47025453,
0.46179696,
0.15722978
],
[
0.31905656,
-0.93485147,
0.00370901
]
] | [
-1.70574701,
13.69519714,
25.13765,
18.57954692,
-8.21526159,
-21.01084995
] | matpes-20240214_1093647_4 | 0 | PBE | null | -2.65578 | [
0.7423113551,
1.0837131913,
0.6775816991,
0.9878046954
] | [
6.747284,
12.672685,
16.357973,
16.222059
] | [
0.001086,
0.004546,
0.216428,
0.295107
] | {
"original_mp_id": "mp-1093647",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.110886,
0.015856,
-0.078565,
-0.048177
] | {
"partial_charges": [
0.591123,
-0.365959,
-0.231024,
0.005859
],
"bond_order_sums": [
2.027172,
3.576748,
3.377667,
2.993312
],
"spin_moments": [
0.000623,
-0.001039,
0.219216,
0.298367
],
"dipoles": [
[
0.127163,
-0.00954,
0.103917
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:45.488870+00:00",
"license": null
} | 36 | [
"Cr",
"O",
"V"
] | 3 | {
"V": 4,
"Cr": 8,
"O": 24
} | {
"V": 1,
"Cr": 2,
"O": 6
} | VCr2O6 | AB2C6 | Cr-O-V | 364.001026 | 4.57888 | 10.11114 | {
"crystal_system": "Orthorhombic",
"symbol": "Pbcn",
"number": 60,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.442104,
-0.000004,
0.000071
],
[
-0.000017,
16.658318,
-0.000002
],
[
0.000078,
-0.000001,
4.919067
... | -304.224285 | [
[
0.00008517,
-0.34395836,
0.00001728
],
[
-0.00018082,
0.33936739,
0.00003845
],
[
-0.00022837,
0.33731731,
-0.00008551
],
[
0.0001655,
-0.34350214,
0.00004196
],
[
0.000096,
0.06202648,
0.00006163
],
[
0.00000828,
-0.20016843,... | [
-75.61051795,
-88.19265345,
-92.47785421,
-0.00050675,
-0.07506092,
-0.00366179
] | mp-773509 | 0 | PBE | -2.049452 | -5.807765 | [
0.343958371,
0.3393674403,
0.3373173981,
0.3435021824,
0.0620265849,
0.2001684414,
0.2144939328,
0.0641782909,
0.2121288708,
0.0683100404,
0.2107811914,
0.0665609142,
0.733161124,
0.7325423849,
0.5319861027,
0.5294262002,
0.5143095469,
0.5134748006,
0.5167602675,
0.5131315962,
... | [
8.825606,
8.825502,
8.825446,
8.825699,
10.18194,
10.099271,
10.098585,
10.18168,
10.098718,
10.18165,
10.098724,
10.181855,
6.989613,
6.989524,
6.964877,
6.964786,
6.992372,
6.992626,
6.992381,
6.992522,
6.964923,
6.964741,
6.989391,
6.989737,
6.9895,
6.989792,
6... | [
0.5101,
0.511008,
0.510543,
0.51052,
2.573377,
2.160382,
2.160462,
2.572936,
2.160864,
2.573034,
2.160429,
2.573292,
-0.013964,
-0.013951,
-0.087353,
-0.087301,
-0.022012,
-0.021711,
-0.021877,
-0.02169,
-0.087606,
-0.087305,
-0.013992,
-0.013988,
-0.013982,
-0.0139... | {
"original_mp_id": "mp-773509",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.437091,
1.436859,
1.437136,
1.437055,
1.011113,
1.07648,
1.076234,
1.011134,
1.076005,
1.011101,
1.07632,
1.011009,
-0.603455,
-0.603364,
-0.565337,
-0.565172,
-0.593501,
-0.593519,
-0.593596,
-0.593571,
-0.565193,
-0.565156,
-0.603493,
-0.603396,
-0.603463,
-0.60... | {
"partial_charges": [
2.109641,
2.109464,
2.109851,
2.10958,
1.711125,
1.795162,
1.794961,
1.71111,
1.794784,
1.711164,
1.795222,
1.711165,
-0.948874,
-0.948754,
-0.912511,
-0.912083,
-0.946765,
-0.946878,
-0.946847,
-0.946929,
-0.91... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.013108+00:00",
"license": null
} | 3 | [
"Pd",
"Sn",
"Zr"
] | 3 | {
"Zr": 1,
"Sn": 1,
"Pd": 1
} | {
"Zr": 1,
"Sn": 1,
"Pd": 1
} | ZrSnPd | ABC | Pd-Sn-Zr | 68.07182 | 7.717117 | 22.690607 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1924494705,
0,
0
],
[
-0.7505136884,
4.1216970678,
0
],
[
0.152197929,
-1.4863445981,
3.939339932
... | -18.176769 | [
[
0.78364034,
0.3608099,
0.45391697
],
[
-0.52282413,
0.40478716,
-0.31973969
],
[
-0.26081621,
-0.76559706,
-0.13417728
]
] | [
-32.96247978,
33.89816743,
5.68080673,
12.78952979,
41.76934214,
-41.59759242
] | matpes-20240214_22689_33 | 0 | PBE | null | -4.594831 | [
0.9748418241,
0.7344597914,
0.8198582171
] | null | null | {
"original_mp_id": "mp-22689",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 782,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:17.805710+00:00",
"license": null
} | 22 | [
"C",
"N",
"Ni",
"Tl"
] | 4 | {
"Tl": 4,
"Ni": 2,
"C": 8,
"N": 8
} | {
"Tl": 2,
"Ni": 1,
"C": 4,
"N": 4
} | Tl2Ni(CN)4 | AB2C4D4 | C-N-Ni-Tl | 425.575718 | 4.460063 | 19.344351 | {
"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": [
[
7.384986,
0,
0
],
[
0,
6.313242,
0
],
[
0,
3.746277,
9.127981
]
],
"pbc": [
true,
... | -155.225332 | [
[
0.01147528,
0.00353924,
-0.00294472
],
[
-0.01147528,
0.00353924,
-0.00294472
],
[
0.01147528,
-0.00353924,
0.00294472
],
[
-0.01147528,
-0.00353924,
0.00294472
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05482133,
0.0603... | [
0.03112907,
0.48381986,
-0.48095673,
-0.41205312,
0,
0
] | mp-569704 | 2.3067 | PBE | 0.236794 | -5.401477 | [
0.0123644509,
0.0123644509,
0.0123644509,
0.0123644509,
0,
0,
0.0844626315,
0.0314951552,
0.0314951552,
0.0844626315,
0.0314951552,
0.0844626315,
0.0314951552,
0.0844626315,
0.035701919,
0.0997634269,
0.035701919,
0.035701919,
0.0997634269,
0.035701919,
0.0997634269,
0.0997... | [
12.19111,
12.191105,
12.19111,
12.191105,
15.363323,
15.363323,
3.202415,
3.21683,
3.21683,
3.202415,
3.21683,
3.202415,
3.21683,
3.202415,
6.340022,
6.367967,
6.340017,
6.340022,
6.367966,
6.340017,
6.367967,
6.367966
] | [
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-569704",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.425577,
0.425577,
0.425577,
0.425577,
0.403911,
0.403911,
0.024241,
0.025249,
0.025249,
0.024241,
0.02525,
0.024242,
0.02525,
0.024242,
-0.335914,
-0.34111,
-0.335914,
-0.335914,
-0.34111,
-0.335914,
-0.34111,
-0.34111
] | {
"partial_charges": [
0.68681,
0.68681,
0.686809,
0.686809,
0.068008,
0.068008,
0.039721,
0.042123,
0.042123,
0.039721,
0.042123,
0.039722,
0.042123,
0.039722,
-0.381183,
-0.421474,
-0.381183,
-0.381183,
-0.421474,
-0.381183,
-0.4214... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.369691+00:00",
"license": null
} | 4 | [
"Pt",
"Re",
"Ti"
] | 3 | {
"Ti": 2,
"Re": 1,
"Pt": 1
} | {
"Ti": 2,
"Re": 1,
"Pt": 1
} | Ti2RePt | ABC2 | Pt-Re-Ti | 63.562195 | 12.462103 | 15.890549 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmm2",
"number": 25,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1979527342,
0,
0
],
[
0.0021063191,
3.1936265148,
0
],
[
-0.0120598318,
0.0139384194,
6.2236150366
... | -36.864876 | [
[
0.20993008,
-0.02638236,
1.30567743
],
[
-0.06440288,
-0.10624261,
-1.40197473
],
[
0.44140343,
0.00696357,
0.03182796
],
[
-0.58693063,
0.12566139,
0.06446934
]
] | [
-37.70972751,
-34.13898442,
-81.05550254,
-0.99120716,
3.47882979,
-0.89697005
] | matpes-20240214_1217070_1 | 0 | PBE | null | -6.729354 | [
1.3227094234,
1.40746878,
0.4426042232,
0.6036842264
] | [
8.660178,
8.65865,
14.195282,
11.48589
] | [
0.000112,
0.000119,
0.000154,
-0.000099
] | {
"original_mp_id": "mp-1217070",
"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"
} | [
0.190179,
0.189992,
-0.345185,
-0.034986
] | {
"partial_charges": [
1.095393,
1.099111,
-1.21527,
-0.979234
],
"bond_order_sums": [
3.217482,
3.21731,
5.560328,
4.505893
],
"spin_moments": [
0.000086,
0.000097,
0.00016,
-0.000057
],
"dipoles": [
[
-0.001116,
-0.000748,
-0.010764
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:31.045171+00:00",
"license": null
} | 6 | [
"B",
"Be",
"Li"
] | 3 | {
"Li": 2,
"Be": 2,
"B": 2
} | {
"Li": 1,
"Be": 1,
"B": 1
} | LiBeB | ABC | B-Be-Li | 76.174924 | 1.166866 | 12.695821 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6455248402,
0,
0
],
[
0.53529098,
3.060464833,
0
],
[
-1.390696287,
-0.9021171749,
6.8275450611
... | -23.997535 | [
[
0.19944817,
-0.07319585,
0.48841378
],
[
0.18864357,
0.02053782,
-0.18037578
],
[
0.99352433,
-0.58647339,
0.39338768
],
[
-1.19050223,
-0.40155856,
-0.20670724
],
[
-1.26586738,
0.76544134,
-1.20170622
],
[
1.07475355,
0.2752... | [
16.03752669,
-30.87734525,
-17.32508986,
5.59669548,
-23.23161984,
-176.32046068
] | matpes-20240214_1018783_2 | 0 | PBE | null | -3.789208 | [
0.53262109,
0.2618083661,
1.2189321139,
1.2732920795,
1.9058904764,
1.3155564275
] | [
2.183904,
2.192823,
3.149406,
2.820738,
4.778468,
4.874663
] | [
0.000047,
0.000041,
0.000011,
0.000063,
-0.000116,
-0.000119
] | {
"original_mp_id": "mp-1018783",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 220,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.275657,
0.195339,
0.4988,
0.554106,
-0.75348,
-0.770421
] | {
"partial_charges": [
0.420632,
0.38255,
0.270158,
0.408539,
-0.724142,
-0.757737
],
"bond_order_sums": [
0.990337,
1.034166,
2.444636,
2.365158,
4.330536,
4.379266
],
"spin_moments": [
-0.000037,
-0.000041,
0.000099,
0.000114,
-0.000103,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:55.735192+00:00",
"license": null
} | 3 | [
"Al",
"O"
] | 2 | {
"Al": 2,
"O": 1
} | {
"Al": 2,
"O": 1
} | Al2O | AB2 | Al-O | 49.04785 | 2.368614 | 16.349283 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7630225823,
0,
0
],
[
-0.367089127,
8.1272900319,
0
],
[
-1.5495597323,
3.9112318006,
2.1841868212
... | -15.030576 | [
[
0.26249804,
-1.16226446,
1.7828345
],
[
0.05289718,
0.9483626,
-0.97615834
],
[
-0.31539521,
0.21390186,
-0.80667616
]
] | [
77.646868,
38.3017494,
21.59610911,
-97.67639714,
13.05892633,
-20.08258352
] | matpes-20240214_8022_39 | 0 | PBE | null | -4.35007 | [
2.1443560223,
1.3620113206,
0.8921628614
] | [
2.366268,
1.795357,
7.838375
] | [
-0.000122,
-0.00012,
-0.000042
] | {
"original_mp_id": "mp-8022",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 314,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.118075,
0.200039,
-0.318114
] | {
"partial_charges": [
0.076959,
0.619607,
-0.696565
],
"bond_order_sums": [
3.217879,
3.01789,
2.51936
],
"spin_moments": [
-0.000144,
-0.000161,
0.000021
],
"dipoles": [
[
0.00093,
0.216022,
-0.050362
],
[
-0.011415,
0.1409,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.991229+00:00",
"license": null
} | 4 | [
"Mg",
"O",
"Ti"
] | 3 | {
"Mg": 1,
"Ti": 1,
"O": 2
} | {
"Mg": 1,
"Ti": 1,
"O": 2
} | MgTiO2 | ABC2 | Mg-O-Ti | 103.764511 | 1.667041 | 25.941128 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9092721767,
0,
0
],
[
0.5795497948,
2.9043595369,
0
],
[
-1.0662763272,
-0.8901158367,
12.2804452405
... | -27.310946 | [
[
0.03965457,
-0.14504349,
0.13762605
],
[
-0.29451938,
-0.23147983,
0.70914785
],
[
0.2441729,
0.20065507,
-0.2264382
],
[
0.01069191,
0.17586825,
-0.62033571
]
] | [
-18.63485825,
-18.28159445,
-7.3825538,
1.91015438,
-8.8367504,
-27.92328191
] | matpes-20240214_2210634_30 | 0 | PBE | null | -5.450465 | [
0.2038406941,
0.8020070137,
0.3887893011,
0.6448723528
] | [
6.744219,
8.289126,
7.684741,
7.281914
] | [
0.033632,
0.746066,
0.057825,
0.062632
] | {
"original_mp_id": "mp-2210634",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 416,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.442739,
1.013733,
-0.722244,
-0.734228
] | {
"partial_charges": [
0.823559,
1.530427,
-1.242968,
-1.111018
],
"bond_order_sums": [
2.002318,
2.686395,
2.322218,
2.008956
],
"spin_moments": [
0.029488,
0.805973,
0.032098,
0.032595
],
"dipoles": [
[
0.005512,
0.003598,
0.817091
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.108956+00:00",
"license": null
} | 3 | [
"Ba",
"O"
] | 2 | {
"Ba": 1,
"O": 2
} | {
"Ba": 1,
"O": 2
} | BaO2 | AB2 | Ba-O | 49.112281 | 5.725087 | 16.37076 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0338150065,
0,
0
],
[
0.7246305913,
3.5164077875,
0
],
[
-2.1367794993,
-0.5452875125,
3.4623813189
... | -18.498993 | [
[
0.02317921,
0.15709966,
-0.12544865
],
[
0.02998521,
-0.64799975,
-0.46419528
],
[
-0.05316442,
0.4909001,
0.58964393
]
] | [
67.10367903,
19.22792591,
11.60578045,
-10.93460346,
27.77440579,
69.12656681
] | matpes-20240214_1006878_19 | 2.2423 | PBE | null | -4.681798 | [
0.2023732757,
0.797671641,
0.7690834337
] | [
8.451707,
6.775621,
6.772672
] | [
0.000014,
-0.000026,
-0.000025
] | {
"original_mp_id": "mp-1006878",
"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"
} | [
1.085938,
-0.555086,
-0.530852
] | {
"partial_charges": [
1.381049,
-0.692679,
-0.68837
],
"bond_order_sums": [
2.069653,
2.133345,
2.100967
],
"spin_moments": [
0.000036,
-0.000037,
-0.000036
],
"dipoles": [
[
0.005009,
-0.018656,
0.011287
],
[
0.102158,
-0.0732... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.070877+00:00",
"license": null
} | 22 | [
"Cr",
"I",
"Tl"
] | 3 | {
"Tl": 8,
"Cr": 2,
"I": 12
} | {
"Tl": 4,
"Cr": 1,
"I": 6
} | Tl4CrI6 | AB4C6 | Cr-I-Tl | 865.370773 | 6.259205 | 39.335035 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mnc",
"number": 128,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.329671,
0,
0
],
[
0,
9.329671,
0
],
[
0,
0,
9.941904
]
],
"pbc": [
true,
tr... | -67.273134 | [
[
-0.02274913,
0.02278323,
0.00001379
],
[
0.0227645,
0.02275607,
0.00003102
],
[
0.02274913,
-0.02278323,
-0.00001379
],
[
-0.0227645,
-0.02275607,
0.00003102
],
[
-0.02274913,
0.02278323,
-0.00001379
],
[
0.0227645,
0.02275607... | [
0.07554945,
0.07600657,
-0.61749412,
0,
0,
0.00086301
] | mp-567325 | 0 | PBE | -0.557774 | -2.394659 | [
0.0321962525,
0.0321879192,
0.0321962525,
0.0321879192,
0.0321962525,
0.0321879192,
0.0321879192,
0.0321962525,
0,
0,
0.0164757131,
0.0163668081,
0.0158233353,
0.0159300093,
0.00379621,
0.00371022,
0.0158233353,
0.00379621,
0.0163668081,
0.00371022,
0.0159300093,
0.01647571... | [
12.417178,
12.415036,
12.417178,
12.417178,
12.415036,
12.415036,
12.417178,
12.415036,
11.005537,
11.005566,
7.574426,
7.574423,
7.574233,
7.574238,
7.514088,
7.518613,
7.574385,
7.518611,
7.574272,
7.514089,
7.574389,
7.574274
] | [
0.01005,
0.010041,
0.01005,
0.010051,
0.01004,
0.010041,
0.010051,
0.01004,
3.839657,
3.83974,
0.0294,
0.029411,
0.029291,
0.029282,
0.00137,
0.00125,
0.029293,
0.001232,
0.029409,
0.001389,
0.029285,
0.029398
] | {
"original_mp_id": "mp-567325",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.181221,
0.181221,
0.181221,
0.181226,
0.181229,
0.181224,
0.181229,
0.181229,
0.317499,
0.317479,
-0.181514,
-0.181513,
-0.181478,
-0.181482,
-0.158201,
-0.158201,
-0.181479,
-0.158199,
-0.181514,
-0.158199,
-0.181483,
-0.181516
] | {
"partial_charges": [
0.505421,
0.505421,
0.505421,
0.505426,
0.50543,
0.505425,
0.50543,
0.50543,
0.651936,
0.651883,
-0.481005,
-0.481002,
-0.480938,
-0.480943,
-0.374858,
-0.374866,
-0.480938,
-0.374855,
-0.481003,
-0.374864,
-0.4... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:49.736515+00:00",
"license": null
} | 20 | [
"Bi",
"In",
"O"
] | 3 | {
"In": 4,
"Bi": 4,
"O": 12
} | {
"In": 1,
"Bi": 1,
"O": 3
} | InBiO3 | ABC3 | Bi-In-O | 291.074933 | 8.484177 | 14.553747 | {
"crystal_system": "Orthorhombic",
"symbol": "Pna2_1",
"number": 33,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.710462,
0,
0
],
[
0,
6.054819,
0
],
[
0,
0,
8.418455
]
],
"pbc": [
true,
tr... | -112.76818 | [
[
-0.00424748,
-0.01346576,
0.01900058
],
[
0.00424748,
0.01346576,
0.01900058
],
[
-0.00424748,
0.01346576,
0.01900058
],
[
0.00424748,
-0.01346576,
0.01900058
],
[
-0.00643566,
0.00325043,
0.02183799
],
[
0.00643566,
0.0032504... | [
-1.81862742,
-3.04867598,
-0.27546702,
0,
0,
0
] | mp-556892 | 2.7306 | PBE | -1.380162 | -4.405995 | [
0.0236725541,
0.0236725541,
0.0236725541,
0.0236725541,
0.022997409,
0.022997409,
0.022997409,
0.022997409,
0.0449113508,
0.0256207809,
0.0256207809,
0.0330224982,
0.0330224982,
0.0330224982,
0.0330224982,
0.0256207809,
0.0449113508,
0.0449113508,
0.0256207809,
0.0449113508
] | [
11.189154,
11.189154,
11.189154,
11.189154,
3.264547,
3.264547,
3.264547,
3.264547,
7.185554,
7.18249,
7.18249,
7.178256,
7.178256,
7.178256,
7.178256,
7.18249,
7.185554,
7.185554,
7.18249,
7.185554
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0.000002,
0.000002,
0,
0,
0,
0,
0.000002,
0,
0,
0.000002,
0
] | {
"original_mp_id": "mp-556892",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.601051,
0.601051,
0.601051,
0.601051,
0.79084,
0.790842,
0.79084,
0.790843,
-0.463305,
-0.461278,
-0.461278,
-0.467309,
-0.467309,
-0.467309,
-0.467309,
-0.461278,
-0.463305,
-0.463305,
-0.461278,
-0.463305
] | {
"partial_charges": [
1.460749,
1.460749,
1.460749,
1.460749,
1.403038,
1.403041,
1.403039,
1.403042,
-0.953339,
-0.947307,
-0.947307,
-0.963143,
-0.963143,
-0.963143,
-0.963143,
-0.947307,
-0.953339,
-0.953339,
-0.947307,
-0.953339
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.977878+00:00",
"license": null
} | 4 | [
"Hg",
"Mn"
] | 2 | {
"Mn": 1,
"Hg": 3
} | {
"Mn": 1,
"Hg": 3
} | MnHg3 | AB3 | Hg-Mn | 119.770612 | 9.104816 | 29.942653 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0687881461,
0,
0
],
[
0.4666981117,
10.2075370509,
0
],
[
-1.349557533,
3.7634952081,
3.8235114493
... | -8.181094 | [
[
-0.12297556,
0.11944223,
-0.43951843
],
[
-0.13243856,
-0.63423978,
0.46562417
],
[
0.06679446,
0.19259084,
0.01354344
],
[
0.18861966,
0.32220671,
-0.03964917
]
] | [
-3.61972974,
-11.21944977,
3.12109319,
-9.43586692,
-1.82547714,
14.69509718
] | matpes-20240214_1185994_15 | 0 | PBE | null | -0.750901 | [
0.4717688894,
0.7978758916,
0.2042942885,
0.3754551861
] | [
12.362805,
12.224785,
12.231853,
12.180556
] | [
4.003412,
-0.002247,
-0.031482,
0.015249
] | {
"original_mp_id": "mp-1185994",
"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"
} | [
-0.134877,
0.032317,
0.061248,
0.041312
] | {
"partial_charges": [
0.110602,
-0.051719,
-0.037242,
-0.02164
],
"bond_order_sums": [
3.164927,
2.550616,
2.341827,
2.233215
],
"spin_moments": [
3.91333,
0.03257,
0.004946,
0.03409
],
"dipoles": [
[
-0.013466,
0.000871,
-0.022285
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:57.454634+00:00",
"license": null
} | 4 | [
"C",
"Pu",
"U"
] | 3 | {
"Pu": 1,
"U": 1,
"C": 2
} | {
"Pu": 1,
"U": 1,
"C": 2
} | PuUC2 | ABC2 | C-Pu-U | 60.559883 | 13.875792 | 15.139971 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1232374063,
0,
0
],
[
-0.1059170057,
3.1998976078,
0
],
[
-1.0189392438,
0.3152517777,
6.059599842
... | -42.203476 | [
[
0.23450831,
-0.75075918,
0.19766433
],
[
0.18760647,
0.49750153,
0.22391968
],
[
-0.06909804,
0.71189817,
0.81758084
],
[
-0.35301674,
-0.45864052,
-1.23916484
]
] | [
15.14388709,
-73.77361014,
-17.34034299,
-2.7506714,
12.47687015,
-12.95975983
] | matpes-20240214_1219685_71 | 0 | PBE | null | -6.160271 | [
0.810989939,
0.5769263237,
1.0862835604,
1.3676627676
] | [
14.658554,
12.559645,
5.386262,
5.395539
] | [
4.741176,
1.603814,
-0.175322,
-0.170258
] | {
"original_mp_id": "mp-1219685",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 769,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.661285,
0.71605,
-0.710662,
-0.666672
] | {
"partial_charges": [
1.462085,
1.350413,
-1.413462,
-1.399037
],
"bond_order_sums": [
4.233335,
5.020501,
3.712175,
3.6347
],
"spin_moments": [
4.645264,
1.732713,
-0.195116,
-0.183451
],
"dipoles": [
[
0.030598,
-0.057073,
0.066357
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:22.124739+00:00",
"license": null
} | 4 | [
"Al",
"Na"
] | 2 | {
"Na": 1,
"Al": 3
} | {
"Na": 1,
"Al": 3
} | NaAl3 | AB3 | Al-Na | 120.731259 | 1.429515 | 30.182815 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.7836647346,
0,
0
],
[
-0.8386024639,
4.6365827592,
0
],
[
-3.2304218336,
0.1366989452,
2.9644625141
... | -10.470929 | [
[
0.08126902,
-0.07042247,
0.05726007
],
[
0.39504462,
1.66574376,
0.49586602
],
[
0.30881754,
-2.00306429,
-0.13867554
],
[
-0.78513119,
0.407743,
-0.41445056
]
] | [
6.81009417,
3.25096859,
-0.34845835,
14.19992266,
-11.56606421,
-6.84447274
] | matpes-20240214_1255847_2 | 0 | PBE | null | -2.39804 | [
0.1218305935,
1.7823146848,
2.0314688598,
0.9769619267
] | [
6.221743,
3.226832,
3.715095,
2.83633
] | [
-0.000039,
-0.000033,
0.000178,
-0.000005
] | {
"original_mp_id": "mp-1255847",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 457,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.304881,
-0.110173,
-0.10601,
-0.088698
] | {
"partial_charges": [
0.533344,
-0.181315,
-0.179328,
-0.172701
],
"bond_order_sums": [
0.704019,
3.570382,
3.382209,
3.48162
],
"spin_moments": [
0.000009,
-0.000046,
0.000169,
-0.000031
],
"dipoles": [
[
-0.004661,
-0.006519,
0.00767... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.494341+00:00",
"license": null
} | 32 | [
"Bi",
"Mg",
"O",
"Rb"
] | 4 | {
"Rb": 1,
"Mg": 14,
"Bi": 1,
"O": 16
} | {
"Rb": 1,
"Mg": 14,
"Bi": 1,
"O": 16
} | RbMg14BiO16 | ABC14D16 | Bi-Mg-O-Rb | 357.271234 | 4.13987 | 11.164726 | {
"crystal_system": "Orthorhombic",
"symbol": "Pmmm",
"number": 47,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.75074872,
0,
0
],
[
0,
9.01373301,
0
],
[
0,
0,
4.52947792
]
],
"pbc": [
true,
... | -177.468838 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.03505689,
0
],
[
0,
0.03505689,
0
],
[
0,
-0.00431388,
0
],
[
0,
0.00431388,
0
],
[
0.04091632,
0,
0
],
[
0.01711044,
0,
0
],
... | [
-3.19737392,
-1.07270637,
-1.93879318,
0,
0,
0
] | mp-1034087 | 0.7124 | PBE | -2.257211 | -4.721641 | [
0,
0,
0,
0.03505689,
0.03505689,
0.00431388,
0.00431388,
0.04091632,
0.01711044,
0.04091632,
0.01711044,
0.0324785041,
0.0324785041,
0.0324785041,
0.0324785041,
0,
0.00154642,
0.01635596,
0.00154642,
0.01635596,
0.0203555459,
0.0203555459,
0.0203555459,
0.0203555459,
... | [
8.372599,
6.318085,
6.301695,
6.302324,
6.302324,
6.301505,
6.301505,
6.303648,
6.298928,
6.303648,
6.298928,
6.29808,
6.29808,
6.29808,
6.29808,
3.290679,
7.643864,
7.576649,
7.643864,
7.576649,
7.704735,
7.704735,
7.704735,
7.704735,
7.588115,
7.465357,
7.695746... | [
-0.000002,
0,
0.000001,
0,
0,
0.000001,
0.000001,
-0.000001,
0,
-0.000001,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000002,
0,
0.000002,
-0.000001,
0.000001,
0.000001,
-0.000002,
-0.000002
] | {
"original_mp_id": "mp-1034087",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
2.159427,
0.707645,
0.691768,
0.616476,
0.616476,
0.673536,
0.673536,
0.620834,
0.684502,
0.620834,
0.684502,
0.653126,
0.653126,
0.653126,
0.653126,
0.653204,
-0.903977,
-0.62779,
-0.903977,
-0.62779,
-0.655667,
-0.655667,
-0.655667,
-0.655667,
-1.32963,
-0.541896,... | {
"partial_charges": [
0.784972,
1.435961,
1.43578,
1.406759,
1.406759,
1.405997,
1.405997,
1.407711,
1.409401,
1.407711,
1.409401,
1.4114,
1.4114,
1.4114,
1.4114,
1.305457,
-1.432982,
-1.300841,
-1.432982,
-1.300841,
-1.411753,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.746856+00:00",
"license": null
} | 5 | [
"C",
"Sn",
"Yb"
] | 3 | {
"Yb": 3,
"Sn": 1,
"C": 1
} | {
"Yb": 3,
"Sn": 1,
"C": 1
} | Yb3SnC | ABC3 | C-Sn-Yb | 146.767981 | 7.352325 | 29.353596 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0122981412,
0,
0
],
[
-0.7137473988,
6.4200948557,
0
],
[
-1.9787963477,
0.7258805942,
5.697661943
... | -20.260614 | [
[
-0.60820412,
-0.54597701,
0.30406474
],
[
-0.16386076,
0.20213555,
-0.07500521
],
[
0.90428537,
0.23069019,
-0.21941896
],
[
0.33186451,
1.56484938,
-0.9954464
],
[
-0.464085,
-1.45169811,
0.98580583
]
] | [
46.38623357,
10.34593431,
1.82194678,
-65.63828175,
15.5971061,
45.33744565
] | matpes-20240214_22263_8 | 0 | PBE | null | -2.559388 | [
0.8720427244,
0.2708041927,
0.9586942548,
1.8840916035,
1.8151075517
] | [
23.46292,
23.476341,
23.364875,
14.164717,
5.531146
] | [
0.000011,
-0.000001,
0.000021,
0.000004,
0.000003
] | {
"original_mp_id": "mp-22263",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 335,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.176674,
0.243705,
0.207784,
-0.154131,
-0.474033
] | {
"partial_charges": [
0.21962,
0.392974,
0.315323,
-0.044849,
-0.883067
],
"bond_order_sums": [
2.78725,
2.786793,
2.892586,
4.486702,
3.805527
],
"spin_moments": [
0.000009,
0.000002,
0.000023,
0.000004,
0.000002
],
"dipoles": [
[
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:21.174414+00:00",
"license": null
} | 4 | [
"In",
"Na"
] | 2 | {
"Na": 2,
"In": 2
} | {
"Na": 1,
"In": 1
} | NaIn | AB | In-Na | 151.078419 | 3.029356 | 37.769605 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.8393958133,
0,
0
],
[
0.2297095876,
5.0640243892,
0
],
[
-0.0336694787,
-0.0024826318,
5.1090332402
... | -7.312447 | [
[
-0.00103882,
0.35837614,
-0.18781964
],
[
-0.0032703,
-0.28471741,
0.08053803
],
[
-0.06076135,
-0.3923483,
0.20175774
],
[
0.06507048,
0.31868957,
-0.09447614
]
] | [
-33.87594868,
-16.80413038,
-11.48836897,
-11.72539557,
-0.9423576,
-1.30395534
] | matpes-20240214_20628_0 | 0 | PBE | null | -1.615458 | [
0.404611856,
0.2959072028,
0.445348533,
0.3387077655
] | [
6.298624,
6.297275,
13.703961,
13.700139
] | [
0.000029,
0.000029,
-0.000049,
-0.000034
] | {
"original_mp_id": "mp-20628",
"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"
} | [
0.177867,
0.169237,
-0.180753,
-0.166352
] | {
"partial_charges": [
0.525788,
0.523851,
-0.522641,
-0.526999
],
"bond_order_sums": [
0.806255,
0.788248,
2.16347,
2.142799
],
"spin_moments": [
0.000004,
0.000007,
-0.000029,
-0.000007
],
"dipoles": [
[
0.002686,
-0.036387,
0.04035
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:27.301061+00:00",
"license": null
} | 20 | [
"N",
"Rb",
"Y"
] | 3 | {
"Rb": 6,
"Y": 2,
"N": 12
} | {
"Rb": 3,
"Y": 1,
"N": 6
} | Rb3YN6 | AB3C6 | N-Rb-Y | 546.008506 | 2.611503 | 27.300425 | {
"crystal_system": "Trigonal",
"symbol": "R-3c",
"number": 167,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.720221,
-5.840548,
0
],
[
5.720221,
5.840548,
0
],
[
-0.243185,
0,
8.171523
]
],
"pbc":... | -89.260358 | [
[
0.03144455,
0.03079673,
-0.04308777
],
[
0,
-0.06159347,
0
],
[
-0.03144455,
0.03079673,
0.04308777
],
[
-0.03144455,
-0.03079673,
0.04308777
],
[
0,
0.06159347,
0
],
[
0.03144455,
-0.03079673,
-0.04308777
],
[
0,
... | [
-0.14676181,
-1.26560528,
-0.66973451,
0,
0.81650845,
0
] | mp-1189669 | 0.0712 | PBE | 1.466454 | -2.313422 | [
0.0615934593,
0.06159347,
0.0615934593,
0.0615934593,
0.06159347,
0.0615934593,
0,
0,
0.0455478201,
0.0455478133,
0.0455478134,
0.0455478134,
0.0455478201,
0.0455478133,
0.0455478133,
0.0455478134,
0.0455478201,
0.0455478201,
0.0455478133,
0.0455478134
] | [
8.165139,
8.165139,
8.165139,
8.165139,
8.165139,
8.165139,
9.1764,
9.1764,
5.721308,
5.721308,
5.721416,
5.721416,
5.721419,
5.721308,
5.721424,
5.721316,
5.721424,
5.721303,
5.721414,
5.721306
] | [
0.07268,
0.07268,
0.07268,
0.07268,
0.07268,
0.07268,
-0.06433,
-0.06433,
1.97443,
1.97443,
1.97445,
1.97445,
1.974451,
1.97443,
1.974451,
1.974431,
1.974451,
1.97443,
1.974451,
1.97443
] | {
"original_mp_id": "mp-1189669",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.772785,
0.772785,
0.772785,
0.772786,
0.772786,
0.772786,
1.10557,
1.105571,
-0.570654,
-0.570655,
-0.570654,
-0.570654,
-0.570654,
-0.570655,
-0.570655,
-0.570654,
-0.570654,
-0.570654,
-0.570655,
-0.570654
] | {
"partial_charges": [
0.805992,
0.805993,
0.805993,
0.805993,
0.805994,
0.805994,
1.241312,
1.241313,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882,
-0.609882
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:26.681478+00:00",
"license": null
} | 2 | [
"Al",
"As"
] | 2 | {
"Al": 1,
"As": 1
} | {
"Al": 1,
"As": 1
} | AlAs | AB | Al-As | 42.009502 | 4.027997 | 21.004751 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9325850497,
0,
0
],
[
-0.6851497756,
3.4992370877,
0
],
[
-1.3429279784,
-0.8341162257,
3.0527837426
... | -8.375498 | [
[
-0.18395429,
0.10284586,
-0.46150341
],
[
0.18395429,
-0.10284586,
0.46150341
]
] | [
-45.99102306,
53.11039923,
64.40540129,
-28.80135478,
-59.44465292,
-14.92312274
] | matpes-20240214_2172_39 | 0 | PBE | null | -3.228703 | [
0.5073478582,
0.5073478582
] | [
1.313742,
6.686258
] | [
0.000103,
0.000056
] | {
"original_mp_id": "mp-2172",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 44,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.060803,
-0.060803
] | {
"partial_charges": [
0.683083,
-0.683083
],
"bond_order_sums": [
3.011349,
3.455127
],
"spin_moments": [
0.000063,
0.000096
],
"dipoles": [
[
0.006668,
-0.038993,
0.009278
],
[
0.003785,
0.107296,
0.022829
]
],
"rsquared_mom... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:12.713804+00:00",
"license": null
} | 2 | [
"Ca",
"O"
] | 2 | {
"Ca": 1,
"O": 1
} | {
"Ca": 1,
"O": 1
} | CaO | AB | Ca-O | 56.348454 | 1.652551 | 28.174227 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
19.8699558576,
0,
0
],
[
-1.3296257029,
2.0004056222,
0
],
[
-4.0714367748,
-1.2860953032,
1.4176435299... | -7.702544 | [
[
-0.66499745,
0.2623069,
0.06309082
],
[
0.66499745,
-0.2623069,
-0.06309082
]
] | [
24.98403003,
114.99993968,
-32.59421984,
55.13710869,
39.53997637,
-279.01815632
] | matpes-20240214_2605_22 | 0 | PBE | null | -3.064837 | [
0.7176398608,
0.7176398608
] | [
8.780807,
7.219193
] | [
-0.00001,
-0.00002
] | {
"original_mp_id": "mp-2605",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 407,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.673863,
-0.673863
] | {
"partial_charges": [
1.041319,
-1.041319
],
"bond_order_sums": [
1.93624,
1.736
],
"spin_moments": [
-0.000038,
0.000008
],
"dipoles": [
[
0.014586,
0.002197,
-0.021723
],
[
0.022404,
0.02183,
-0.021539
]
],
"rsquared_moment... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:33.350602+00:00",
"license": null
} | 3 | [
"B",
"Li",
"Sn"
] | 3 | {
"Li": 1,
"Sn": 1,
"B": 1
} | {
"Li": 1,
"Sn": 1,
"B": 1
} | LiSnB | ABC | B-Li-Sn | 47.878535 | 4.73282 | 15.959512 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4637238417,
0,
0
],
[
0.2385488336,
3.1319451332,
0
],
[
0.2589809041,
0.7446411478,
4.4135031901
... | -10.601635 | [
[
-0.01555238,
0.00816432,
-0.16274275
],
[
-0.35524136,
0.09406567,
0.02887259
],
[
0.37079373,
-0.10222999,
0.13387016
]
] | [
79.03196962,
148.79594823,
15.41557459,
-0.61740715,
-2.60410006,
-33.98032955
] | matpes-20240214_1100396_16 | 0 | PBE | null | -3.11116 | [
0.1636879205,
0.3686168751,
0.4072593532
] | [
2.156716,
13.707042,
4.136242
] | [
0.000044,
-0.000144,
0.000406
] | {
"original_mp_id": "mp-1100396",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 298,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.317478,
0.297996,
-0.615475
] | {
"partial_charges": [
0.630324,
0.302525,
-0.932849
],
"bond_order_sums": [
0.737222,
4.462975,
3.929234
],
"spin_moments": [
0.000061,
-0.000081,
0.000326
],
"dipoles": [
[
-0.000323,
0.001568,
-0.00159
],
[
0.006144,
0.008825... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:13.362004+00:00",
"license": null
} | 8 | [
"Ag",
"Cl",
"O"
] | 3 | {
"Ag": 2,
"Cl": 2,
"O": 4
} | {
"Ag": 1,
"Cl": 1,
"O": 2
} | AgClO2 | ABC2 | Ag-Cl-O | 140.504391 | 4.144009 | 17.563049 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4305609861,
0,
0
],
[
-0.7422398131,
4.4364852527,
0
],
[
1.1551733348,
0.4736088033,
9.2317856386
... | -27.114049 | [
[
-0.28105552,
0.70178937,
-0.1256346
],
[
0.11019768,
-0.08349228,
-0.13979921
],
[
-0.41385252,
-0.18839745,
-0.63535078
],
[
-0.22357904,
-1.02243725,
0.30582044
],
[
-0.16788876,
0.12854791,
0.06983108
],
[
0.25736316,
-0.36... | [
-2.54014574,
-9.7698927,
2.20987166,
-11.26930306,
5.39626986,
3.37778075
] | matpes-20240214_552169_2 | 0 | PBE | null | -2.501629 | [
0.7663449471,
0.1966171626,
0.7813053956,
1.0903630858,
0.2226826905,
0.6844348659,
0.636285673,
1.2519861402
] | [
10.481688,
10.459756,
5.981685,
6.059431,
6.741019,
6.7682,
6.709026,
6.799195
] | [
-0.000261,
-0.000218,
-0.001154,
0.004137,
-0.001242,
0.002496,
0.005082,
-0.001137
] | {
"original_mp_id": "mp-552169",
"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"
} | [
0.315321,
0.312821,
0.378955,
0.373131,
-0.3362,
-0.363025,
-0.335532,
-0.345472
] | {
"partial_charges": [
0.356389,
0.383753,
0.606452,
0.596253,
-0.462587,
-0.503425,
-0.474908,
-0.501927
],
"bond_order_sums": [
1.971404,
1.825228,
3.411316,
3.262338,
2.055875,
2.374388,
1.976125,
2.34119
],
"spin_moments": [
-0.000257,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:47.456281+00:00",
"license": null
} | 36 | [
"Br",
"H",
"Li",
"O"
] | 4 | {
"Li": 4,
"H": 8,
"Br": 4,
"O": 20
} | {
"Li": 1,
"H": 2,
"Br": 1,
"O": 5
} | LiH2BrO5 | ABC2D5 | Br-H-Li-O | 433.313719 | 2.58838 | 12.036492 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.563265,
0,
0
],
[
-2.781632,
7.624947,
0
],
[
0,
-3.927897,
10.214941
]
],
"pbc": [
... | -160.660047 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01166205,
0,
0
],
[
0.01166205,
0,
0
],
[
0.06001743,
-0.08830456,
0.00591076
],
[
0.06001744,
0.08830456,
-0.00591076
],
[
-0.06001743,
0.08830456,
-0.00591076
],
[
-0.... | [
0.96361435,
-7.07546392,
-2.52762147,
-0.54755532,
-1e-7,
-4.8e-7
] | matpes-20240214_1201902_0 | 3.0345 | PBE | null | -3.296865 | [
0,
0,
0.01166205,
0.01166205,
0.1069332703,
0.1069332759,
0.1069332703,
0.1069332759,
0.0511989957,
0.0511989953,
0.0511989957,
0.0511989953,
0.232340233,
0.2323402313,
0.232340233,
0.2323402313,
0.1289114337,
0.1289114337,
0.1289114337,
0.1289114337,
0.0518309157,
0.051830... | [
2.087463,
2.085724,
2.083924,
2.083934,
0.371643,
0.37227,
0.371636,
0.372451,
0.371166,
0.382305,
0.371167,
0.382326,
4.461471,
4.517762,
4.46155,
4.517776,
6.886087,
6.836463,
6.886096,
6.836458,
6.84184,
6.84148,
6.84177,
6.84149,
6.850632,
6.849292,
6.850616,
... | [
0.000018,
0.000018,
0.000019,
0.000019,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000018,
0.000018,
0.000018,
0.000018,
0.000033,
0.000033,
0.000033,
0.000033,
0.000028,
0.000028,
0.000028,
0.000028,
0.00003,
0.00003,
0.0000... | {
"original_mp_id": "mp-1201902",
"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"
} | [
0.395679,
0.395628,
0.392455,
0.392457,
0.313494,
0.313797,
0.313495,
0.313797,
0.309961,
0.309762,
0.309961,
0.309752,
1.00609,
1.005966,
1.006123,
1.00595,
-0.339319,
-0.339146,
-0.33935,
-0.339134,
-0.352035,
-0.351917,
-0.352039,
-0.35191,
-0.359884,
-0.359902,
... | {
"partial_charges": [
0.832593,
0.832886,
0.839595,
0.839591,
0.405928,
0.406639,
0.405927,
0.406623,
0.404834,
0.404595,
0.404839,
0.404584,
1.526861,
1.527142,
1.526913,
1.527108,
-0.583811,
-0.583839,
-0.58385,
-0.583824,
-0.57298... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:45.762924+00:00",
"license": null
} | 16 | [
"Mg",
"Mn",
"Nb"
] | 3 | {
"Mg": 14,
"Mn": 1,
"Nb": 1
} | {
"Mg": 14,
"Mn": 1,
"Nb": 1
} | Mg14MnNb | ABC14 | Mg-Mn-Nb | 344.49292 | 2.352829 | 21.530807 | {
"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": [
[
6.31338073,
0,
0
],
[
-3.15669037,
5.46754752,
0
],
[
0,
0,
9.97988998
]
],
"pbc": [
... | -38.235861 | [
[
0.01036215,
0.00598776,
0
],
[
0.00189154,
0.00105887,
0
],
[
-0.00000466,
-0.01196759,
0
],
[
0.00002779,
-0.0021678,
0
],
[
-0.01036619,
0.00598504,
0
],
[
-0.00192439,
0.00111105,
0
],
[
-0.09934494,
0.05735... | [
-8.58544347,
-8.58792376,
-0.00441473,
0,
0,
-0.00292569
] | mp-1028054 | 0 | PBE | 0.124801 | -1.900992 | [
0.011967766,
0.0021677475,
0.0119675909,
0.0021679781,
0.0119699039,
0.0022220956,
0.1158795017,
0.1158795017,
0.1158957872,
0.1158957872,
0.1158948061,
0.1158948061,
0.02555772,
0.02555772,
0.0000062031,
0.0000090821
] | [
7.572776,
7.189043,
7.572811,
7.188978,
7.581834,
7.188941,
7.268242,
7.268242,
7.265501,
7.265501,
7.265518,
7.265518,
8.163844,
8.163844,
15.514588,
16.264821
] | [
-0.087905,
-0.009282,
-0.087909,
-0.009282,
-0.088032,
-0.009238,
-0.02724,
-0.02724,
-0.027196,
-0.027196,
-0.027196,
-0.027196,
-0.020358,
-0.020358,
3.841041,
-0.146744
] | {
"original_mp_id": "mp-1028054",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.022257,
-0.015247,
0.022257,
-0.015248,
0.022258,
-0.015249,
0.004902,
0.004902,
0.004902,
0.004902,
0.004902,
0.004902,
0.046799,
0.046799,
-0.160306,
0.016267
] | {
"partial_charges": [
0.102819,
0.113103,
0.102818,
0.113101,
0.102827,
0.113104,
0.14617,
0.14617,
0.146123,
0.146123,
0.146123,
0.146123,
0.046793,
0.046793,
-0.748291,
-0.869901
],
"bond_order_sums": [
2.04581,
2.12806,
2.04581,
2... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:55.322979+00:00",
"license": null
} | 5 | [
"Lu",
"O",
"Re"
] | 3 | {
"Lu": 1,
"Re": 1,
"O": 3
} | {
"Lu": 1,
"Re": 1,
"O": 3
} | LuReO3 | ABC3 | Lu-O-Re | 69.588053 | 9.763837 | 13.917611 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1652529376,
0,
0
],
[
-0.7323708016,
2.9394728833,
0
],
[
-0.7055636474,
1.5180288475,
7.4792285823
... | -39.531823 | [
[
1.10203806,
1.31261615,
1.38171867
],
[
0.77520924,
0.00903315,
-0.82754182
],
[
-1.18920811,
-0.87309876,
0.131866
],
[
-0.8526768,
-0.24686427,
-0.10103468
],
[
0.16463761,
-0.20168627,
-0.58500816
]
] | [
-37.33041374,
44.34127724,
-117.34905415,
-30.43750452,
1.81666401,
9.1323767
] | matpes-20240214_1185529_44 | 0 | PBE | null | -6.000834 | [
2.2014984728,
1.1339560959,
1.4811839911,
0.8934247028,
0.640326043
] | [
7.07252,
11.473979,
7.249494,
7.004301,
7.199707
] | [
0.00007,
0.004936,
0.00001,
0.00053,
0.000511
] | {
"original_mp_id": "mp-1185529",
"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"
} | [
1.18062,
0.680501,
-0.890668,
-0.433698,
-0.536756
] | {
"partial_charges": [
1.559491,
0.912783,
-0.995687,
-0.594057,
-0.88253
],
"bond_order_sums": [
2.996216,
4.482354,
2.084413,
2.361842,
2.419947
],
"spin_moments": [
0.0001,
0.005363,
-0.00003,
0.000293,
0.000332
],
"dipoles": [
[
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.029894+00:00",
"license": null
} | 3 | [
"Br",
"Zn"
] | 2 | {
"Zn": 1,
"Br": 2
} | {
"Zn": 1,
"Br": 2
} | ZnBr2 | AB2 | Br-Zn | 92.356418 | 4.04933 | 30.785473 | {
"crystal_system": "Trigonal",
"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.487817,
1.904294,
-3.262062
],
[
0.487817,
-1.904294,
-3.262062
],
[
-6.945983,
0,
-3.262062
]
... | -6.849653 | [
[
0,
0,
0
],
[
0.02483334,
0,
0.00371365
],
[
-0.02483334,
0,
-0.00371365
]
] | [
0.6905273,
-0.91823372,
-0.88225759,
0,
0.2405784,
0
] | mp-569960 | 3.2415 | PBE | -0.820308 | -2.128307 | [
0,
0.0251094797,
0.0251094797
] | [
11.023813,
7.488069,
7.488118
] | [
0,
0,
0
] | {
"original_mp_id": "mp-569960",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.359317,
-0.179656,
-0.179661
] | {
"partial_charges": [
0.555291,
-0.277643,
-0.277648
],
"bond_order_sums": [
2.490655,
1.656062,
1.656063
],
"spin_moments": [
0,
0,
0
],
"dipoles": [
[
0,
0,
0
],
[
0.243069,
0,
0.036089
],
[
-0.24307,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:21.707123+00:00",
"license": null
} | 4 | [
"Be",
"Pt",
"Ti"
] | 3 | {
"Ti": 1,
"Be": 2,
"Pt": 1
} | {
"Ti": 1,
"Be": 2,
"Pt": 1
} | TiBe2Pt | ABC2 | Be-Pt-Ti | 780.780312 | 0.555034 | 195.195078 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8301482339,
0,
0
],
[
0.39181945,
3.0527189023,
0
],
[
-0.4300564545,
-0.8814374677,
66.7769309868
... | -19.650576 | [
[
0.08712595,
-0.34752353,
0.39220364
],
[
-0.12995217,
0.1410417,
0.45130046
],
[
-0.1246515,
-0.25710313,
-0.25329573
],
[
0.16747772,
0.46358496,
-0.59020838
]
] | [
2.20671872,
-0.64628866,
-0.15585911,
0.54112169,
-0.9406096,
-2.19190122
] | matpes-20240214_1096074_5 | 0 | PBE | null | -4.164391 | [
0.5312129802,
0.4903594935,
0.3818360155,
0.7689640653
] | [
8.889148,
2.782101,
2.855187,
13.473565
] | [
1.052657,
0.02285,
0.029858,
0.170811
] | {
"original_mp_id": "mp-1096074",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 157,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.133829,
0.062356,
0.003179,
-0.199364
] | {
"partial_charges": [
0.662926,
0.342906,
0.122776,
-1.128607
],
"bond_order_sums": [
3.067234,
2.316523,
2.444291,
5.568597
],
"spin_moments": [
1.15491,
0.022137,
0.032839,
0.066188
],
"dipoles": [
[
-0.007771,
-0.022766,
0.2138
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.885579+00:00",
"license": null
} | 4 | [
"Co",
"Fe"
] | 2 | {
"Fe": 1,
"Co": 3
} | {
"Fe": 1,
"Co": 3
} | FeCo3 | AB3 | Co-Fe | 42.839001 | 9.017844 | 10.70975 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.4193689753,
0,
0
],
[
0.5755012793,
2.368047845,
0
],
[
-0.5334948138,
-0.9860567794,
7.4773335265
... | -28.36773 | [
[
-0.20176865,
-0.43437198,
-0.79786135
],
[
-0.42739067,
0.4958243,
0.31091909
],
[
0.46830836,
-0.29507369,
0.44082312
],
[
0.16085097,
0.23362137,
0.04611914
]
] | [
72.37915744,
11.20231801,
165.96480344,
103.98726869,
-10.57128549,
-0.8306394
] | matpes-20240214_1225083_0 | 0 | PBE | null | -5.015865 | [
0.9305763477,
0.724689728,
0.707605982,
0.287365541
] | [
13.86579,
9.039419,
8.993388,
9.101403
] | [
2.261118,
1.720276,
1.592525,
-0.701341
] | {
"original_mp_id": "mp-1225083",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.01762,
0.016587,
0.01097,
-0.009937
] | {
"partial_charges": [
0.027358,
-0.012349,
0.016597,
-0.031606
],
"bond_order_sums": [
4.105418,
3.895675,
3.925543,
3.996413
],
"spin_moments": [
1.578445,
2.123212,
1.912322,
-0.7414
],
"dipoles": [
[
-0.006461,
-0.015863,
0.003127
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:26.571230+00:00",
"license": null
} | 2 | [
"Cd",
"Te"
] | 2 | {
"Cd": 1,
"Te": 1
} | {
"Cd": 1,
"Te": 1
} | CdTe | AB | Cd-Te | 62.050633 | 6.422942 | 31.025316 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7936209465,
0,
0
],
[
-1.9759248395,
8.6097951359,
0
],
[
1.1194501747,
-3.1599927309,
1.8997631623
... | -3.751874 | [
[
0.40067658,
0.17048935,
-0.00372116
],
[
-0.40067658,
-0.17048935,
0.00372116
]
] | [
41.94256831,
-0.66895519,
-19.01684644,
-7.67493244,
5.72057262,
-0.95259419
] | matpes-20240214_1226722_21 | 0 | PBE | null | -1.540407 | [
0.4354562978,
0.4354562978
] | [
11.574998,
6.425002
] | [
-0.000316,
0.000613
] | {
"original_mp_id": "mp-1226722",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 66,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.251788,
-0.251788
] | {
"partial_charges": [
0.39401,
-0.39401
],
"bond_order_sums": [
2.33622,
2.832262
],
"spin_moments": [
-0.000323,
0.00062
],
"dipoles": [
[
0.027566,
0.029879,
-0.014398
],
[
-0.004812,
-0.062038,
0.005065
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:22.868776+00:00",
"license": null
} | 4 | [
"Ge",
"Rh",
"Sc"
] | 3 | {
"Sc": 1,
"Ge": 1,
"Rh": 2
} | {
"Sc": 1,
"Ge": 1,
"Rh": 2
} | ScGeRh2 | ABC2 | Ge-Rh-Sc | 60.437719 | 8.885673 | 15.10943 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4020001616,
0,
0
],
[
-0.1795335173,
3.0230408821,
0
],
[
-0.1172363477,
1.3895976091,
5.8766484621
... | -27.494735 | [
[
-0.04399547,
-1.15875083,
-0.1262724
],
[
-0.00468527,
0.17713089,
-0.04967219
],
[
0.17663831,
0.80230109,
-0.83484921
],
[
-0.12795757,
0.17931884,
1.0107938
]
] | [
182.98262287,
103.66741558,
94.98452016,
-68.42083408,
-13.89211286,
42.71446872
] | matpes-20240214_973066_11 | 0 | PBE | null | -5.426375 | [
1.166440657,
0.1840234507,
1.1712648441,
1.0345204165
] | [
9.586254,
13.686169,
15.800548,
15.92703
] | [
0.000201,
0.000179,
-0.000281,
-0.000036
] | {
"original_mp_id": "mp-973066",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 356,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.089139,
-0.390253,
0.201633,
0.099481
] | {
"partial_charges": [
0.921204,
0.329509,
-0.570385,
-0.680328
],
"bond_order_sums": [
3.200513,
4.018523,
4.417169,
4.317784
],
"spin_moments": [
0.000265,
0.000326,
-0.000371,
-0.000156
],
"dipoles": [
[
0.001741,
-0.015998,
0.020276... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:47.154052+00:00",
"license": null
} | 9 | [
"Ga",
"Mg",
"Tb"
] | 3 | {
"Tb": 3,
"Mg": 3,
"Ga": 3
} | {
"Tb": 1,
"Mg": 1,
"Ga": 1
} | TbMgGa | ABC | Ga-Mg-Tb | 202.286102 | 6.229379 | 22.476234 | {
"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": [
[
3.63106352,
-6.2891853,
0
],
[
3.63106352,
6.2891853,
0
],
[
0,
0,
4.42902176
]
],
"pbc":... | -35.266941 | [
[
0.02152058,
-0.03727473,
0
],
[
0.02152058,
0.03727473,
0
],
[
-0.04304116,
0,
0
],
[
-0.06490087,
0.11241158,
0
],
[
-0.06490087,
-0.11241158,
0
],
[
0.12980174,
0,
0
],
[
0,
0,
0
],
[
0,
0,
... | [
25.56028464,
25.56027487,
29.4228211,
0,
0,
0
] | mp-1205835 | 0 | PBE | 0.724917 | -1.696765 | [
0.0430411531,
0.0430411531,
0.04304116,
0.129801719,
0.129801719,
0.12980174,
0,
0,
0
] | [
17.875993,
17.875993,
17.878026,
6.793827,
6.793827,
6.793422,
15.151037,
15.151037,
15.686838
] | [
0.289318,
0.289318,
0.289253,
-0.009199,
-0.009199,
-0.009194,
-0.081558,
-0.081558,
-0.071174
] | {
"original_mp_id": "mp-1205835",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.348426,
0.348428,
0.348422,
0.193293,
0.193293,
0.193285,
-0.571047,
-0.571047,
-0.483051
] | {
"partial_charges": [
0.759545,
0.759547,
0.759531,
0.613822,
0.613822,
0.613802,
-1.363996,
-1.363996,
-1.392078
],
"bond_order_sums": [
2.825825,
2.825824,
2.825837,
2.011962,
2.011962,
2.011974,
3.608908,
3.608908,
3.545859
],
"spin_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:22.665764+00:00",
"license": null
} | 4 | [
"Li",
"N",
"Zr"
] | 3 | {
"Li": 1,
"Zr": 1,
"N": 2
} | {
"Li": 1,
"Zr": 1,
"N": 2
} | LiZrN2 | ABC2 | Li-N-Zr | 46.371232 | 4.518408 | 11.592808 | {
"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": [
[
4.3954420527,
0,
0
],
[
-2.194784034,
2.515055141,
0
],
[
-0.1719300299,
0.1353397867,
4.1946773381
... | -30.059852 | [
[
-0.054219,
-0.47800709,
0.20561586
],
[
-0.13320672,
0.90092992,
-0.22952751
],
[
0.12642178,
-0.05852059,
0.03015761
],
[
0.06100395,
-0.36440224,
-0.00624596
]
] | [
-4.496688,
-102.13259747,
78.77645716,
-19.04242928,
22.82855151,
-0.23903945
] | matpes-20240214_1222451_20 | 0 | PBE | null | -5.31849 | [
0.5231714441,
0.9392026559,
0.142536337,
0.3695260295
] | [
2.134361,
9.839555,
6.62044,
6.405645
] | [
0.004175,
-0.035666,
0.247198,
0.531139
] | {
"original_mp_id": "mp-1222451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 55,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.42131,
1.491187,
-0.969189,
-0.943308
] | {
"partial_charges": [
0.805026,
1.831388,
-1.356198,
-1.280215
],
"bond_order_sums": [
0.549663,
3.800616,
2.596077,
2.4577
],
"spin_moments": [
0.008693,
-0.029002,
0.246338,
0.520817
],
"dipoles": [
[
0.000475,
-0.012655,
0.002681
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:20.017769+00:00",
"license": null
} | 4 | [
"Ga",
"Pd",
"Y"
] | 3 | {
"Y": 1,
"Ga": 1,
"Pd": 2
} | {
"Y": 1,
"Ga": 1,
"Pd": 2
} | YGaPd2 | ABC2 | Ga-Pd-Y | 842.141713 | 0.732464 | 210.535428 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.2474021704,
0,
0
],
[
-0.4489940464,
11.8938668039,
0
],
[
-3.5872680755,
-6.5475639198,
6.295205103... | -13.990072 | [
[
-2.99418361,
0.78701229,
5.13792433
],
[
0.89384592,
-1.26076649,
-1.13124741
],
[
2.37926722,
0.9200001,
-3.98673506
],
[
-0.27892953,
-0.4462459,
-0.01994187
]
] | [
3.24441961,
-1.63252801,
11.08099653,
-3.08187583,
-6.33744587,
1.77768135
] | matpes-20240214_1095719_3 | 0.107 | PBE | null | -2.146078 | [
5.9985656832,
1.9152580436,
4.7330084647,
0.5266258294
] | [
9.765107,
12.598191,
10.83074,
10.805962
] | [
-0.000308,
0.000095,
0.000293,
0.000177
] | {
"original_mp_id": "mp-1095719",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.19938,
-0.096028,
0.0368,
-0.140153
] | {
"partial_charges": [
0.867091,
0.30722,
-0.50118,
-0.673131
],
"bond_order_sums": [
3.054303,
2.055626,
3.188106,
1.873732
],
"spin_moments": [
-0.00043,
0.000108,
0.000362,
0.000227
],
"dipoles": [
[
0.002124,
-0.066085,
-0.049865
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:46.851570+00:00",
"license": null
} | 3 | [
"Mg",
"Si"
] | 2 | {
"Mg": 1,
"Si": 2
} | {
"Mg": 1,
"Si": 2
} | MgSi2 | AB2 | Mg-Si | 59.672706 | 2.239442 | 19.890902 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.5963789684,
0,
0
],
[
-1.4774808243,
8.523461794,
0
],
[
-4.3441016607,
0.2234625509,
0.6037224385
... | -10.17395 | [
[
-0.07162832,
-0.18285901,
0.08732826
],
[
0.0605694,
0.04767735,
-0.08369895
],
[
0.01105892,
0.13518166,
-0.00362931
]
] | [
-9.8295914,
-46.70811862,
65.01319755,
48.30787453,
-100.1001613,
-42.89744489
] | matpes-20240214_1073299_8 | 0 | PBE | null | -2.837447 | [
0.2149284969,
0.1137861861,
0.1356818072
] | [
6.849157,
4.686325,
4.464518
] | [
0.000113,
0.000468,
0.00047
] | {
"original_mp_id": "mp-1073299",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 507,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.264363,
-0.157631,
-0.106732
] | {
"partial_charges": [
0.474057,
-0.25458,
-0.219477
],
"bond_order_sums": [
2.249789,
3.567163,
3.566628
],
"spin_moments": [
0.000219,
0.00038,
0.000452
],
"dipoles": [
[
-0.012563,
0.01537,
-0.00735
],
[
0.004243,
0.478731,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:13.006991+00:00",
"license": null
} | 6 | [
"Er",
"Ga",
"Mn"
] | 3 | {
"Er": 2,
"Mn": 3,
"Ga": 1
} | {
"Er": 2,
"Mn": 3,
"Ga": 1
} | Er2Mn3Ga | AB2C3 | Er-Ga-Mn | 105.739572 | 8.936468 | 17.623262 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1917602734,
0,
0
],
[
2.675708367,
4.6958598789,
0
],
[
-2.273674595,
-1.6421273581,
4.337183419
... | -40.348839 | [
[
0.26233713,
-0.40234189,
0.57225961
],
[
-0.39907376,
-0.22046534,
0.28343023
],
[
0.11697017,
1.03024051,
-0.58060034
],
[
-0.52845765,
-0.28815871,
-0.78561341
],
[
0.53975718,
-0.12540991,
0.65070088
],
[
0.00846693,
0.0061... | [
16.16027813,
19.65216597,
11.20071697,
6.00166131,
-14.5188474,
-4.95535149
] | matpes-20240214_1225525_19 | 0 | PBE | null | -3.105817 | [
0.7471150028,
0.5368403183,
1.1883493947,
0.9896925583,
0.8546795271,
0.140566395
] | [
20.912763,
20.933657,
13.454303,
13.464815,
13.417782,
13.816681
] | [
-2.704138,
2.592886,
2.594861,
-2.922382,
2.808656,
-0.064833
] | {
"original_mp_id": "mp-1225525",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 841,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.350335,
0.347243,
-0.084354,
-0.067206,
-0.06876,
-0.477257
] | {
"partial_charges": [
0.752954,
0.742774,
-0.383462,
-0.340166,
-0.367086,
-0.405014
],
"bond_order_sums": [
2.905952,
2.924309,
3.880028,
3.852041,
3.813919,
3.684423
],
"spin_moments": [
-3.588164,
3.777717,
2.013544,
-2.074924,
2.183302,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:36.707072+00:00",
"license": null
} | 7 | [
"Ce",
"Cu",
"N",
"O"
] | 4 | {
"Ce": 2,
"Cu": 1,
"N": 2,
"O": 2
} | {
"Ce": 2,
"Cu": 1,
"N": 2,
"O": 2
} | Ce2Cu(NO)2 | AB2C2D2 | Ce-Cu-N-O | 117.539755 | 5.704533 | 16.791394 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6566828761,
0,
0
],
[
0.7571249857,
28.5420708684,
0
],
[
0.5366656314,
10.4025474092,
1.1261908715
... | -49.376566 | [
[
0.04291637,
2.04534348,
-2.38327698
],
[
0.33494761,
-0.72044183,
-0.71456989
],
[
1.08138574,
-1.45617994,
1.91525581
],
[
-0.80415049,
0.52111834,
0.14457406
],
[
-0.11226943,
0.00613783,
-0.00555528
],
[
-0.42601283,
-0.289... | [
-46.89381279,
92.70776569,
101.82871784,
-120.89349909,
-51.35503837,
83.4340134
] | matpes-20240214_1022723_7 | 0.079 | PBE | null | -5.274475 | [
3.1409044763,
1.0685674801,
2.6378134798,
0.9690841004,
0.1125742378,
0.830220809,
0.4231340916
] | [
10.066222,
9.979888,
16.389633,
6.031952,
6.281358,
7.090768,
7.16018
] | [
0.050407,
0.038546,
0.13684,
0.580071,
0.135134,
0.049889,
0.01209
] | {
"original_mp_id": "mp-1022723",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 632,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.392125,
1.371935,
0.569875,
-0.846807,
-1.062348,
-0.663785,
-0.760994
] | {
"partial_charges": [
1.778319,
1.859493,
0.456973,
-0.939859,
-1.208043,
-0.932723,
-1.014159
],
"bond_order_sums": [
3.550047,
3.315021,
2.940194,
2.627729,
2.482804,
1.951334,
1.919229
],
"spin_moments": [
0.125542,
0.088778,
0.147943,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:58.023577+00:00",
"license": null
} | 4 | [
"Ca",
"N",
"Os"
] | 3 | {
"Ca": 1,
"Os": 1,
"N": 2
} | {
"Ca": 1,
"Os": 1,
"N": 2
} | CaOsN2 | ABC2 | Ca-N-Os | 55.454107 | 7.735275 | 13.863527 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1997301237,
0,
0
],
[
0.4568114222,
3.0407199771,
0
],
[
0.2447647233,
0.3273144208,
4.342460775
... | -28.317568 | [
[
0.8791695,
-0.09546754,
-1.34701341
],
[
-0.73031252,
0.94306797,
0.93533952
],
[
1.01344077,
-1.62633554,
0.53863875
],
[
-1.16229775,
0.77873511,
-0.12696486
]
] | [
-48.73706651,
152.70788261,
102.05115844,
23.42507713,
-23.93127261,
-198.44958162
] | matpes-20240214_1245888_57 | 0 | PBE | null | -4.789421 | [
1.6113653179,
1.5157815115,
1.9905178186,
1.4048076405
] | [
8.688163,
13.539556,
5.894937,
5.877344
] | [
0.000042,
-0.000563,
-0.000062,
-0.000045
] | {
"original_mp_id": "mp-1245888",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 71,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.692849,
0.636412,
-0.693576,
-0.635685
] | {
"partial_charges": [
1.033634,
-0.240175,
-0.446726,
-0.346733
],
"bond_order_sums": [
1.942617,
5.323547,
3.696305,
3.79446
],
"spin_moments": [
0.000038,
-0.000611,
-0.000033,
-0.000023
],
"dipoles": [
[
0.028392,
-0.021095,
-0.0212... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:24.533471+00:00",
"license": null
} | 4 | [
"Co",
"Ga",
"Zn"
] | 3 | {
"Zn": 1,
"Ga": 1,
"Co": 2
} | {
"Zn": 1,
"Ga": 1,
"Co": 2
} | ZnGaCo2 | ABC2 | Co-Ga-Zn | 45.694149 | 9.194037 | 11.423537 | {
"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,
2.83755007,
2.83755007
],
[
2.83755007,
0,
2.83755007
],
[
2.83755007,
2.83755007,
0
]
],
... | -18.706858 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
70.71416779,
70.71416779,
70.71416779,
0,
0,
0
] | mp-1187911 | 0 | PBE | -0.161868 | -3.79126 | [
0,
0,
0,
0
] | [
11.791303,
12.670234,
9.268687,
9.269775
] | [
0.000008,
0.000008,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-1187911",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.220349,
-0.484237,
0.131946,
0.131942
] | {
"partial_charges": [
0.160015,
0.151508,
-0.155758,
-0.155765
],
"bond_order_sums": [
3.541152,
3.957444,
3.758203,
3.758207
],
"spin_moments": [
0.000009,
0.000005,
-0.000002,
-0.000002
],
"dipoles": [
[
0,
0,
0
],
[
0,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.307491+00:00",
"license": null
} | 4 | [
"Al",
"Li",
"Ni"
] | 3 | {
"Li": 1,
"Al": 2,
"Ni": 1
} | {
"Li": 1,
"Al": 2,
"Ni": 1
} | LiAl2Ni | ABC2 | Al-Li-Ni | 50.326417 | 3.946164 | 12.581604 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2443444031,
0,
0
],
[
2.5155147315,
3.5002394222,
0
],
[
2.0439872636,
0.7271476154,
3.3875650419
... | -16.237454 | [
[
-0.19025968,
0.37349214,
0.809097
],
[
0.89921235,
-1.02393372,
-1.29603737
],
[
0.07644593,
0.02976597,
0.71212787
],
[
-0.78539859,
0.62067561,
-0.2251875
]
] | [
55.08019707,
60.20205172,
73.15582335,
76.93749755,
-23.55025087,
-69.37567734
] | matpes-20240214_862318_2 | 0 | PBE | null | -3.805631 | [
0.9112261409,
1.8806211681,
0.7168375663,
1.0260597293
] | [
2.203214,
2.028803,
2.002828,
18.765155
] | [
0.000153,
0.00001,
0.000014,
0.000022
] | {
"original_mp_id": "mp-862318",
"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"
} | [
0.57359,
-0.502886,
-0.490003,
0.419299
] | {
"partial_charges": [
0.610824,
0.213993,
0.192852,
-1.017669
],
"bond_order_sums": [
0.793981,
3.4707,
3.447677,
4.310014
],
"spin_moments": [
0.000067,
0.000032,
0.000034,
0.000066
],
"dipoles": [
[
-0.002424,
0.000277,
-0.002149
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:53.532100+00:00",
"license": null
} | 5 | [
"Ni",
"P",
"U"
] | 3 | {
"U": 1,
"Ni": 2,
"P": 2
} | {
"U": 1,
"Ni": 2,
"P": 2
} | U(NiP)2 | AB2C2 | Ni-P-U | 90.284825 | 7.67624 | 18.056965 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9445842373,
0,
0
],
[
-2.3647674152,
6.3625718951,
0
],
[
-0.0456485727,
-1.4882807082,
3.5973344809
... | -34.621979 | [
[
0.3694838,
0.40269574,
0.01832059
],
[
-0.57286454,
0.09097773,
-0.85830772
],
[
-0.5383985,
-0.71179726,
0.02100128
],
[
0.0365809,
0.01161124,
-0.07325961
],
[
0.70519835,
0.20651255,
0.89224545
]
] | [
-14.71539134,
-78.92750214,
-77.7457162,
-60.89444934,
-5.25221829,
19.65702488
] | matpes-20240214_22639_12 | 0 | PBE | null | -5.127005 | [
0.5468251837,
1.0359260933,
0.8927313918,
0.082704012,
1.1558780598
] | [
12.389538,
16.066151,
15.984942,
6.024411,
5.534958
] | [
0.02141,
-0.004233,
0.00077,
-0.001977,
-0.000487
] | {
"original_mp_id": "mp-22639",
"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"
} | [
0.889431,
0.254956,
0.353838,
-0.878843,
-0.619382
] | {
"partial_charges": [
1.528201,
0.004283,
0.198416,
-1.198593,
-0.532306
],
"bond_order_sums": [
4.089998,
3.794773,
3.784264,
4.800898,
4.8733
],
"spin_moments": [
0.02397,
-0.005736,
0.000143,
-0.002235,
-0.000659
],
"dipoles": [
[
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.501353+00:00",
"license": null
} | 5 | [
"Fe",
"N",
"Ti"
] | 3 | {
"Ti": 1,
"Fe": 3,
"N": 1
} | {
"Ti": 1,
"Fe": 3,
"N": 1
} | TiFe3N | ABC3 | Fe-N-Ti | 54.614993 | 6.975046 | 10.922999 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6613136278,
0,
0
],
[
-0.8934793964,
10.9936244122,
0
],
[
0.8795877107,
4.714503518,
1.8667017248
... | -42.024523 | [
[
0.79291837,
0.36537533,
0.85277298
],
[
-0.37137525,
-0.1055744,
-0.02169989
],
[
-0.57505147,
-0.28411193,
-0.66006025
],
[
-0.28807519,
-0.23945971,
-0.24101402
],
[
0.44158354,
0.26377071,
0.07000118
]
] | [
60.77452098,
47.51790292,
83.15288702,
10.07242623,
23.96834109,
34.58041318
] | matpes-20240214_1206985_55 | 0 | PBE | null | -5.315229 | [
1.2204263307,
0.3866993864,
0.9203712922,
0.445439138,
0.5191061312
] | [
8.8531,
13.777304,
13.77824,
14.165032,
6.426324
] | [
-0.40858,
2.047478,
1.950426,
2.397947,
0.034895
] | {
"original_mp_id": "mp-1206985",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 710,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.629884,
0.236234,
0.246109,
-0.026917,
-1.08531
] | {
"partial_charges": [
0.810935,
0.158019,
0.126374,
-0.353314,
-0.742015
],
"bond_order_sums": [
3.469492,
4.027672,
4.087787,
3.986172,
3.770905
],
"spin_moments": [
-0.462949,
2.061234,
1.967079,
2.393378,
0.063424
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:02.558110+00:00",
"license": null
} | 2 | [
"N",
"Pt"
] | 2 | {
"Pt": 1,
"N": 1
} | {
"Pt": 1,
"N": 1
} | PtN | AB | N-Pt | 27.884008 | 12.451699 | 13.942004 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.233774231,
0,
0
],
[
1.7438087663,
1.7265740645,
0
],
[
0.0509116537,
0.1200887061,
3.0857091987
... | -11.697097 | [
[
0.05405411,
0.06767132,
0.38035249
],
[
-0.05405411,
-0.06767132,
-0.38035249
]
] | [
39.69362003,
47.29515216,
-19.91951926,
-8.16037925,
-0.56447967,
415.43613101
] | matpes-20240214_13175_7 | 0 | PBE | null | -4.034548 | [
0.3900887989,
0.3900887989
] | [
9.406387,
5.593613
] | [
0.000224,
0.000887
] | {
"original_mp_id": "mp-13175",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 154,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.532842,
-0.532842
] | {
"partial_charges": [
0.367094,
-0.367094
],
"bond_order_sums": [
4.537839,
2.916571
],
"spin_moments": [
0.000476,
0.000635
],
"dipoles": [
[
-0.023247,
0.018743,
0.003987
],
[
-0.001094,
0.000442,
-0.000586
]
],
"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 14:42:00.490211+00:00",
"license": null
} | 38 | [
"Mo",
"O",
"Zn"
] | 3 | {
"Zn": 2,
"Mo": 16,
"O": 20
} | {
"Zn": 1,
"Mo": 8,
"O": 10
} | Zn(Mo4O5)2 | AB8C10 | Mo-O-Zn | 925.030859 | 3.564827 | 24.342917 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0122707584,
0,
0
],
[
1.9159281773,
22.4280964645,
0
],
[
2.0199981022,
8.9510346214,
8.228663119
... | -301.125292 | [
[
-0.15667388,
-0.41610564,
-0.91562038
],
[
-0.46090308,
-0.15188431,
-0.22780965
],
[
0.87787713,
-0.90553621,
1.27212777
],
[
-1.58844727,
0.05034645,
0.47706907
],
[
-1.01186093,
-4.67641069,
-1.44808274
],
[
-0.76984806,
0.... | [
-23.36891464,
-48.5094073,
-30.72921466,
13.13999195,
5.3996028,
-9.54440473
] | matpes-20240214_29325_0 | 0 | PBE | null | -5.17187 | [
1.0178660465,
0.5360948884,
1.7913606968,
1.6593053945,
4.9989622028,
1.2944810269,
2.87077193,
1.3393087082,
1.6757831239,
1.7072255889,
1.6329241992,
2.083145632,
4.1158597194,
1.4170979057,
1.1946718161,
0.9400096686,
1.3551950366,
1.9215068689,
1.0104498082,
0.215302455,
... | [
11.424473,
10.724945,
11.968634,
11.897809,
9.584787,
9.709551,
9.755086,
11.76317,
9.505572,
11.93788,
9.650566,
9.653601,
9.734188,
11.929619,
12.094232,
11.823544,
11.9139,
12.006126,
7.003844,
6.883658,
7.048307,
6.92754,
6.988755,
7.063923,
6.782348,
6.905259,
... | [
0.013066,
0.065733,
0.083742,
0.09407,
0.408612,
0.609477,
0.616478,
0.129647,
0.233204,
-0.078077,
0.700768,
0.657853,
0.780808,
-0.018427,
0.265372,
0.107389,
0.140316,
0.100557,
0.024405,
0.051381,
0.036247,
0.111604,
0.012338,
0.03262,
-0.007762,
0.020205,
0.0... | {
"original_mp_id": "mp-29325",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 349,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.346858,
0.674834,
0.0568,
0.002827,
1.457465,
1.324172,
1.326322,
0.144905,
1.48631,
0.007265,
1.380918,
1.355833,
1.338087,
0.024072,
0.032339,
0.021145,
0.082687,
0.062342,
-0.578963,
-0.526905,
-0.610982,
-0.545681,
-0.578377,
-0.581875,
-0.508121,
-0.534039,
... | {
"partial_charges": [
0.490729,
1.046609,
0.106302,
-0.059843,
2.044352,
1.852696,
1.828942,
0.258624,
2.079522,
-0.072343,
1.950101,
1.968347,
1.911974,
-0.096929,
0.00804,
-0.024845,
0.187052,
0.007807,
-0.826615,
-0.726133,
-0.883... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:50.752467+00:00",
"license": null
} | 2 | [
"Ge",
"Te"
] | 2 | {
"Ge": 1,
"Te": 1
} | {
"Ge": 1,
"Te": 1
} | GeTe | AB | Ge-Te | 66.540944 | 4.997019 | 33.270472 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8596281062,
0,
0
],
[
-1.7425104819,
4.0836165279,
0
],
[
2.8173566181,
-0.3581126911,
3.3530572817
... | -7.188971 | [
[
-0.02699938,
-1.10434624,
0.02055525
],
[
0.02699938,
1.10434624,
-0.02055525
]
] | [
-28.15377747,
22.46287599,
16.22634479,
17.90966381,
-13.63355713,
24.77675369
] | matpes-20240214_938_2 | 0 | PBE | null | -2.876206 | [
1.1048674593,
1.1048674593
] | null | null | {
"original_mp_id": "mp-938",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 300,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.242067+00:00",
"license": null
} | 3 | [
"P",
"Pa"
] | 2 | {
"Pa": 1,
"P": 2
} | {
"Pa": 1,
"P": 2
} | PaP2 | AB2 | P-Pa | 163.583777 | 2.974075 | 54.527926 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7383362585,
0,
0
],
[
0.9627057916,
3.572722702,
0
],
[
-0.5724508813,
-0.7817116548,
12.2479261113
... | -20.643255 | [
[
0.43159175,
-0.06720207,
-0.42182665
],
[
-0.01793731,
0.17946268,
0.8157095
],
[
-0.41365444,
-0.11226061,
-0.39388285
]
] | [
47.1702472,
54.5942429,
15.11347356,
3.64249489,
5.24582744,
-6.24810093
] | matpes-20240214_1018890_7 | 0 | PBE | null | -4.94549 | [
0.6072275352,
0.8354104315,
0.5821135111
] | [
11.247285,
5.897766,
5.854949
] | [
0.27568,
0.200901,
0.225367
] | {
"original_mp_id": "mp-1018890",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.218165,
-0.637598,
-0.580567
] | {
"partial_charges": [
1.431185,
-0.738087,
-0.693098
],
"bond_order_sums": [
5.0008,
3.089284,
2.923705
],
"spin_moments": [
0.459973,
0.114572,
0.127398
],
"dipoles": [
[
0.017353,
0.003253,
0.014406
],
[
0.073586,
0.061596,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:16.107985+00:00",
"license": null
} | 20 | [
"Eu",
"Mg",
"O",
"Pt"
] | 4 | {
"Eu": 4,
"Mg": 2,
"Pt": 2,
"O": 12
} | {
"Eu": 2,
"Mg": 1,
"Pt": 1,
"O": 6
} | Eu2MgPtO6 | ABC2D6 | Eu-Mg-O-Pt | 249.795482 | 8.233889 | 12.489774 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.706141,
0,
0
],
[
0,
5.542686,
0
],
[
0,
5.539751,
7.898085
]
],
"pbc": [
true,
... | -164.531003 | [
[
0.05674451,
0.00767849,
0.01451048
],
[
-0.05674451,
-0.00767849,
-0.01451048
],
[
0.05738901,
-0.00831713,
-0.02008009
],
[
-0.05738901,
0.00831713,
0.02008009
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | [
-22.85654076,
-29.88359445,
-35.27488241,
1.45150877,
0.0600861,
-0.01325658
] | mp-1213021 | 0 | PBE | -2.204145 | -5.349954 | [
0.0590715892,
0.0590715892,
0.0613667918,
0.0613667918,
0,
0,
0,
0,
0.1221302784,
0.1221302784,
0.1229648239,
0.1229648239,
0.1113309792,
0.1113309792,
0.1132106907,
0.1132106907,
0.1152400579,
0.1152400579,
0.1078657316,
0.1078657316
] | [
15.065799,
15.065799,
15.066087,
15.066087,
6.27543,
6.275457,
8.568531,
8.568702,
7.170724,
7.170724,
7.170772,
7.170772,
7.169972,
7.17,
7.170021,
7.169992,
7.171265,
7.171296,
7.17128,
7.171291
] | [
6.308977,
6.308977,
6.309177,
6.309177,
0.00076,
0.000762,
-0.171833,
-0.171748,
-0.062812,
-0.062812,
-0.062775,
-0.062775,
-0.084057,
-0.084055,
-0.084023,
-0.084024,
-0.07674,
-0.076738,
-0.076719,
-0.076719
] | {
"original_mp_id": "mp-1213021",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.081413,
1.081413,
1.081102,
1.081102,
0.728858,
0.728849,
1.090439,
1.09027,
-0.685713,
-0.685713,
-0.685761,
-0.685761,
-0.650386,
-0.650386,
-0.650408,
-0.650408,
-0.65473,
-0.65473,
-0.654725,
-0.654725
] | {
"partial_charges": [
1.809405,
1.809405,
1.80891,
1.80891,
1.516668,
1.516659,
1.581524,
1.581295,
-1.117923,
-1.117923,
-1.117976,
-1.117976,
-1.124106,
-1.124106,
-1.124088,
-1.124088,
-1.116139,
-1.116139,
-1.116157,
-1.116157
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:47.648269+00:00",
"license": null
} | 4 | [
"Ce",
"K"
] | 2 | {
"K": 3,
"Ce": 1
} | {
"K": 3,
"Ce": 1
} | K3Ce | AB3 | Ce-K | 375.128684 | 1.139451 | 93.782171 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.9878980084,
0,
0
],
[
-1.9765608129,
12.4641417929,
0
],
[
-6.0033273643,
4.587302091,
2.3172827226
... | -5.310319 | [
[
-0.29749765,
0.04439207,
0.09245284
],
[
-0.04451411,
-0.30977148,
0.01994633
],
[
0.0510891,
-0.02798492,
-0.0503938
],
[
0.29092266,
0.29336433,
-0.06200536
]
] | [
-2.92026829,
-1.75546261,
-2.41911809,
-0.60255792,
0.07644279,
0.50550724
] | matpes-20240214_1185298_19 | 0 | PBE | null | -0.834769 | [
0.3146792578,
0.3135884754,
0.0770245868,
0.4177837825
] | [
8.630127,
8.633184,
8.681809,
13.05488
] | [
0.167156,
0.072734,
0.096942,
2.940701
] | {
"original_mp_id": "mp-1185298",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.025548,
0.139998,
-0.014728,
-0.099722
] | {
"partial_charges": [
0.02553,
0.213694,
-0.009638,
-0.229586
],
"bond_order_sums": [
1.292101,
0.996018,
1.183764,
1.930366
],
"spin_moments": [
0.135253,
0.042314,
0.079138,
3.020828
],
"dipoles": [
[
0.06455,
-0.107651,
0.108135
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:17.729298+00:00",
"license": null
} | 12 | [
"Co",
"Fe",
"Si"
] | 3 | {
"Fe": 4,
"Co": 4,
"Si": 4
} | {
"Fe": 1,
"Co": 1,
"Si": 1
} | FeCoSi | ABC | Co-Fe-Si | 130.834247 | 7.252864 | 10.902854 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7241095025,
0,
0
],
[
0.4977811592,
4.5504029781,
0
],
[
0.6724734522,
1.936188481,
6.0862757562
... | -85.739872 | [
[
0.16786544,
-0.46143737,
0.94877086
],
[
0.37436387,
0.17529815,
-1.095829
],
[
0.36941538,
0.34042813,
-0.70469995
],
[
0.58670747,
-0.08631917,
-0.47059784
],
[
-0.70699138,
0.16710563,
0.13961782
],
[
0.23784163,
-0.2113540... | [
101.69071232,
53.17402642,
76.72715839,
-67.56887507,
-38.42637928,
15.06671392
] | matpes-20240214_1102660_0 | 0 | PBE | null | -5.212386 | [
1.0683021095,
1.1712040581,
0.8654253603,
0.7570594306,
0.7397663406,
0.3951817805,
1.3267106039,
0.6697655973,
0.8952733836,
0.68907153,
0.9187061676,
1.1444148768
] | [
13.792794,
13.998639,
13.834517,
14.108461,
9.408124,
9.476706,
9.319275,
9.406479,
3.674426,
3.706789,
3.646661,
3.627133
] | [
2.246772,
1.904244,
2.157648,
1.737238,
0.338428,
0.34691,
0.917612,
0.674559,
-0.106579,
-0.061103,
-0.071725,
-0.087889
] | {
"original_mp_id": "mp-1102660",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 276,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.275524,
0.288328,
0.257032,
0.338452,
0.401783,
0.410653,
0.348164,
0.366321,
-0.782692,
-0.567227,
-0.596117,
-0.740221
] | {
"partial_charges": [
0.053852,
-0.016225,
0.028937,
-0.0352,
-0.031505,
-0.048461,
-0.062534,
-0.052071,
0.03199,
0.036933,
0.033587,
0.060697
],
"bond_order_sums": [
4.074364,
4.08203,
4.090888,
4.218056,
3.960029,
4.047327,
4.111167,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:49.162902+00:00",
"license": null
} | 4 | [
"Be",
"Ge"
] | 2 | {
"Be": 3,
"Ge": 1
} | {
"Be": 3,
"Ge": 1
} | Be3Ge | AB3 | Be-Ge | 42.676373 | 3.878418 | 10.669093 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-1.74071,
1.74071,
3.52107
],
[
1.74071,
-1.74071,
3.52107
],
[
1.74071,
1.74071,
-3.52107
]
... | -14.302314 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
7.69902045,
7.69902045,
-2.94380052,
0,
0,
0
] | mp-1183424 | 0 | PBE | 0.375533 | -3.348799 | [
0,
0,
0,
0
] | [
3.009759,
3.009908,
3.075945,
16.90439
] | [
0.000004,
0.000004,
0,
-0.000018
] | {
"original_mp_id": "mp-1183424",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.165952,
0.165954,
0.161723,
-0.493628
] | {
"partial_charges": [
0.253488,
0.253491,
0.228204,
-0.735182
],
"bond_order_sums": [
2.239198,
2.239197,
2.251674,
4.112547
],
"spin_moments": [
0.000008,
0.000008,
0,
-0.000026
],
"dipoles": [
[
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 14:40:16.838089+00:00",
"license": null
} | 3 | [
"Co",
"Mn",
"Si"
] | 3 | {
"Mn": 1,
"Co": 1,
"Si": 1
} | {
"Mn": 1,
"Co": 1,
"Si": 1
} | MnCoSi | ABC | Co-Mn-Si | 34.250802 | 6.882312 | 11.416934 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.4775020884,
0,
0
],
[
0.2628544656,
2.3932223592,
0
],
[
0.518188315,
-0.3668270126,
5.7766181686
... | -20.850042 | [
[
0.3586017,
0.13832423,
-0.73312533
],
[
0.01183095,
0.16593094,
0.47548378
],
[
-0.37043265,
-0.30425517,
0.25764154
]
] | [
58.31595701,
127.74104337,
-102.97150228,
-71.18847069,
36.47715917,
5.8806533
] | matpes-20240214_961696_35 | 0 | PBE | null | -4.404046 | [
0.8277690024,
0.5037438568,
0.5442156923
] | [
12.915309,
9.274949,
3.809741
] | [
0.0231,
0.226653,
-0.011705
] | {
"original_mp_id": "mp-961696",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 214,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.227116,
0.341728,
-0.568844
] | {
"partial_charges": [
-0.022219,
-0.066075,
0.088294
],
"bond_order_sums": [
4.121508,
3.866985,
4.743588
],
"spin_moments": [
0.012505,
0.236735,
-0.011193
],
"dipoles": [
[
0.025915,
0.007327,
-0.104485
],
[
-0.001407,
0.0089... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:04.333372+00:00",
"license": null
} | 24 | [
"Cl",
"O"
] | 2 | {
"Cl": 4,
"O": 20
} | {
"Cl": 1,
"O": 5
} | ClO5 | AB5 | Cl-O | 1,218.042886 | 0.629565 | 50.751787 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7570853918,
0,
0
],
[
2.1419036201,
17.2069545404,
0
],
[
1.7293176659,
-5.4438540661,
10.4760885593
... | -97.366781 | [
[
0.12079738,
-0.41352457,
0.32428429
],
[
0.10640797,
0.15150616,
0.06077447
],
[
1.1188267,
-2.03880216,
0.7812324
],
[
-0.23937078,
0.36431855,
-1.03544502
],
[
0.35167289,
-0.2467434,
0.11686867
],
[
-0.25757178,
-0.52694621... | [
8.90334162,
9.21870837,
1.5126917,
-5.16897969,
-2.77854634,
-3.94532387
] | matpes-20240214_1181724_15 | 0.059 | PBE | null | -2.724812 | [
0.5392169116,
0.1948597157,
2.4533266181,
1.1234646259,
0.4452127728,
0.6656586207,
0.4908979851,
0.9043506744,
0.2191573281,
0.2833500583,
1.0081075296,
0.5228176532,
0.5758870273,
0.7025293764,
0.8524800401,
1.0958215076,
1.8448189338,
0.4177415199,
0.7280532718,
0.6267104493... | [
3.791526,
3.778584,
3.886592,
4.135818,
6.844943,
6.838018,
6.770216,
6.811504,
6.832997,
6.788611,
6.79923,
6.822523,
6.813697,
6.81261,
6.721241,
6.644108,
6.920999,
6.820847,
6.81719,
6.816393,
5.861452,
5.909523,
5.861476,
5.899904
] | [
-0.034265,
-0.036813,
-0.02338,
0.028969,
0.188704,
0.233018,
0.303981,
-0.164601,
0.206458,
0.257824,
0.096313,
-0.164744,
0.260131,
0.260172,
0.185321,
-0.226326,
0.223597,
-0.099753,
0.270268,
0.249931,
0.461244,
0.645189,
0.486364,
0.577975
] | {
"original_mp_id": "mp-1181724",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 95,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.761836,
0.767273,
0.749527,
0.738288,
-0.241638,
-0.204279,
-0.210694,
-0.23788,
-0.210875,
-0.195539,
-0.21931,
-0.245093,
-0.199777,
-0.200412,
-0.204268,
-0.212493,
-0.207501,
-0.247317,
-0.204628,
-0.201833,
0.126313,
0.077224,
0.122449,
0.100627
] | {
"partial_charges": [
1.19983,
1.18427,
1.203022,
1.18552,
-0.366279,
-0.309784,
-0.329766,
-0.366125,
-0.321931,
-0.298442,
-0.345934,
-0.380921,
-0.301908,
-0.303597,
-0.318818,
-0.314689,
-0.310053,
-0.374833,
-0.309349,
-0.306519,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:48.110536+00:00",
"license": null
} | 4 | [
"C",
"Co",
"Pu"
] | 3 | {
"Pu": 1,
"Co": 1,
"C": 2
} | {
"Pu": 1,
"Co": 1,
"C": 2
} | PuCoC2 | ABC2 | C-Co-Pu | 59.488551 | 9.126477 | 14.872138 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7643422775,
0,
0
],
[
-3.4691621744,
4.5752926184,
0
],
[
-3.3664610526,
1.4609501816,
1.9221573765
... | -36.844768 | [
[
-0.30383544,
-1.50010806,
-0.5914293
],
[
-0.6167545,
1.84865309,
0.57662415
],
[
-0.13100263,
0.23728176,
0.21390075
],
[
1.05159257,
-0.5858268,
-0.1990956
]
] | [
-26.28293821,
12.18083062,
-33.56096614,
-21.76116679,
77.23329622,
86.76518157
] | matpes-20240214_999290_35 | 0 | PBE | null | -5.565135 | [
1.6408622072,
2.0323384981,
0.3452793848,
1.2201143515
] | [
14.626777,
8.926212,
4.703162,
4.743849
] | [
5.094483,
-0.360013,
0.096652,
0.103825
] | {
"original_mp_id": "mp-999290",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 839,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.642075,
0.113125,
-0.399096,
-0.356103
] | {
"partial_charges": [
1.309595,
-0.268851,
-0.593698,
-0.447046
],
"bond_order_sums": [
3.658809,
4.005804,
3.991914,
4.000783
],
"spin_moments": [
5.334292,
-0.457734,
0.027074,
0.031316
],
"dipoles": [
[
-0.005585,
0.026452,
0.058749... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:34.096701+00:00",
"license": null
} | 3 | [
"Bi",
"Gd",
"Pd"
] | 3 | {
"Gd": 1,
"Bi": 1,
"Pd": 1
} | {
"Gd": 1,
"Bi": 1,
"Pd": 1
} | GdBiPd | ABC | Bi-Gd-Pd | 87.624498 | 8.957021 | 29.208166 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7461549651,
0,
0
],
[
2.0153873093,
4.5112789603,
0
],
[
-0.6230330434,
-1.2200596645,
2.879184825
... | -21.62381 | [
[
0.07662124,
0.01153896,
0.00663175
],
[
-0.05248878,
-0.3685008,
0.05681882
],
[
-0.02413247,
0.35696185,
-0.06345057
]
] | [
-28.87646341,
-8.08622424,
2.72925641,
-40.2172641,
-8.02248208,
8.08047794
] | matpes-20240214_1076916_17 | 0 | PBE | null | -3.569525 | [
0.0777685163,
0.3765319242,
0.3633594822
] | [
16.792931,
5.327579,
10.879491
] | [
7.231532,
-0.008422,
0.069409
] | {
"original_mp_id": "mp-1076916",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 558,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.056372,
-0.173915,
0.117543
] | {
"partial_charges": [
0.669816,
-0.215321,
-0.454496
],
"bond_order_sums": [
3.17549,
3.300593,
3.169776
],
"spin_moments": [
7.299533,
-0.028855,
0.021841
],
"dipoles": [
[
0.081161,
-0.001607,
0.023663
],
[
-0.268693,
0.12287... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.232619+00:00",
"license": null
} | 14 | [
"Cu",
"Se"
] | 2 | {
"Cu": 9,
"Se": 5
} | {
"Cu": 9,
"Se": 5
} | Cu9Se5 | A5B9 | Cu-Se | 241.79317 | 6.639006 | 17.270941 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.5871182368,
0,
0
],
[
-0.6596255323,
3.7286025184,
0
],
[
-3.0425989313,
0.83913085,
8.5471453273
... | -49.61784 | [
[
0.12968962,
-0.12469148,
-0.99293748
],
[
-0.32669724,
0.22846004,
0.1454606
],
[
-0.20932386,
0.04259565,
0.5217186
],
[
-0.126528,
0.10402901,
-0.21179744
],
[
0.48537598,
0.03060606,
0.08600774
],
[
-0.37326044,
-0.76586437... | [
1.7369865,
9.1489976,
1.56656339,
15.44288039,
3.05201574,
4.159181
] | matpes-20240214_1173070_0 | 0 | PBE | null | -3.111674 | [
1.0091046536,
0.4243628903,
0.5637562996,
0.2677489968,
0.4938865297,
0.915509985,
0.4619511873,
0.0885678974,
0.2712979171,
0.7817547755,
1.1123204589,
1.1271756408,
0.5984733157,
0.1503190892
] | [
16.806751,
16.806755,
16.730954,
16.696113,
16.751158,
16.64968,
16.739833,
16.679702,
16.676266,
6.411711,
6.418547,
6.522197,
6.552299,
6.558032
] | [
0.000023,
0.000059,
0.000045,
0.000031,
0.000049,
0.000007,
0.000047,
-0.000025,
0.000052,
-0.000042,
-0.00015,
0.000004,
-0.000014,
0.00003
] | {
"original_mp_id": "mp-1173070",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 745,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.148388,
0.134165,
0.209246,
0.180223,
0.164508,
0.229121,
0.189301,
0.203059,
0.203824,
-0.283715,
-0.235075,
-0.415651,
-0.357546,
-0.369849
] | {
"partial_charges": [
0.022162,
0.015509,
0.242091,
0.184037,
0.208256,
0.326263,
0.151815,
0.220106,
0.225225,
-0.203913,
-0.243319,
-0.399375,
-0.381054,
-0.367803
],
"bond_order_sums": [
2.891145,
2.900123,
2.871535,
2.551693,
2.66674... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:37.765456+00:00",
"license": null
} | 7 | [
"Ni",
"Rh",
"Se"
] | 3 | {
"Ni": 1,
"Rh": 2,
"Se": 4
} | {
"Ni": 1,
"Rh": 2,
"Se": 4
} | Ni(RhSe2)2 | AB2C4 | Ni-Rh-Se | 128.021415 | 7.527526 | 18.288774 | {
"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": [
[
6.430024,
0,
0
],
[
5.348987,
3.56841,
0
],
[
2.996612,
0.907813,
5.5795
]
],
"pbc": [
... | -36.387065 | [
[
0,
0,
0
],
[
-0.01117971,
-0.00338685,
-0.04562877
],
[
0.01117971,
0.00338685,
0.04562877
],
[
-0.08188056,
-0.02480543,
-0.01572452
],
[
0.08188056,
0.02480543,
0.01572452
],
[
0.15735505,
0.04767016,
-0.06942725
],
... | [
-10.01683443,
-10.8513565,
-10.88290314,
0.35887876,
1.18462708,
0.27836177
] | matpes-20240214_4852_0 | 0 | PBE | null | -4.298398 | [
0,
0.0471003325,
0.0471003325,
0.086988482,
0.086988482,
0.1784746451,
0.1784746451
] | [
15.639952,
14.793024,
14.793024,
6.249614,
6.2496,
6.137725,
6.137059
] | [
0.057196,
0.004447,
0.004447,
0.005662,
0.005661,
0.00385,
0.003849
] | {
"original_mp_id": "mp-4852",
"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"
} | [
0.186903,
0.250668,
0.25067,
-0.176346,
-0.176337,
-0.167778,
-0.167781
] | {
"partial_charges": [
0.174765,
0.10307,
0.103059,
-0.128079,
-0.128066,
-0.062367,
-0.062381
],
"bond_order_sums": [
3.102489,
4.044318,
4.044323,
3.297407,
3.297393,
3.316022,
3.316022
],
"spin_moments": [
0.054087,
0.004506,
0.004506,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:24.446252+00:00",
"license": null
} | 7 | [
"Li",
"Ni",
"O"
] | 3 | {
"Li": 1,
"Ni": 2,
"O": 4
} | {
"Li": 1,
"Ni": 2,
"O": 4
} | Li(NiO2)2 | AB2C4 | Li-Ni-O | 74.524647 | 4.196218 | 10.646378 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7679398416,
0,
0
],
[
-1.3160226123,
5.077921559,
0
],
[
0.334851385,
1.0999085599,
5.3022144845
... | -38.309687 | [
[
0.1778006,
0.07504143,
-0.07564801
],
[
-2.23178821,
-0.51621645,
0.62056417
],
[
-0.28775146,
-0.32914914,
1.51787497
],
[
0.12743188,
1.40003125,
-0.56841489
],
[
1.03691653,
-0.53598731,
-2.11270312
],
[
0.68051,
0.14312976... | [
60.72249079,
-3.46586291,
6.39012693,
-19.05104768,
-6.37926183,
193.10258762
] | matpes-20240214_1045516_1 | 0 | PBE | null | -4.465208 | [
0.2072845653,
2.3732799933,
1.5795836425,
1.5163844737,
2.4137093363,
1.1953418086,
0.6544056418
] | [
2.087589,
14.729904,
14.645957,
6.879154,
6.870529,
6.927675,
6.859192
] | [
0.003762,
0.279099,
0.33028,
0.092278,
0.089698,
0.081355,
0.106355
] | {
"original_mp_id": "mp-1045516",
"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"
} | [
0.370998,
0.713197,
0.756283,
-0.464304,
-0.470925,
-0.479215,
-0.426034
] | {
"partial_charges": [
0.842209,
0.995689,
1.199463,
-0.764001,
-0.743568,
-0.821992,
-0.707801
],
"bond_order_sums": [
0.382131,
3.190487,
2.916544,
2.029576,
2.093747,
2.012558,
1.865429
],
"spin_moments": [
0.005343,
0.302616,
0.358665,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.943194+00:00",
"license": null
} | 18 | [
"Ba",
"H",
"Re"
] | 3 | {
"Ba": 2,
"Re": 2,
"H": 14
} | {
"Ba": 1,
"Re": 1,
"H": 7
} | BaReH7 | ABC7 | Ba-H-Re | 236.125619 | 4.649702 | 13.11809 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6902526859,
0,
0
],
[
1.5416260217,
5.4285058664,
0
],
[
0.760437916,
0.9018805775,
11.7870925264
... | -77.17587 | [
[
-0.22251798,
0.26951593,
-0.55854851
],
[
-0.25478725,
0.54664477,
0.33445916
],
[
-0.02993449,
-1.0398825,
-1.53823992
],
[
0.63306489,
1.6372899,
0.31554012
],
[
0.62928274,
0.52103838,
0.09432868
],
[
0.67637953,
-1.3095022... | [
15.75452194,
10.32569652,
-50.60283059,
-7.24153705,
6.01815873,
-6.28135418
] | matpes-20240214_1106001_8 | 0 | PBE | null | -2.752573 | [
0.6588850628,
0.6896375693,
1.8569958909,
1.7835512157,
0.8224206103,
1.5969936458,
1.2650803023,
0.8941624386,
0.7301678791,
0.6623718597,
0.4193608761,
0.9232919589,
1.5838539767,
0.5580549112,
0.7492321741,
0.8265438935,
0.4462534144,
0.8480155135
] | [
8.578211,
8.551399,
12.199335,
12.039116,
1.365115,
1.228356,
1.415825,
1.310769,
1.419835,
1.332473,
1.40688,
1.322709,
1.342206,
1.375364,
1.248014,
1.247606,
1.29329,
1.323498
] | [
-0.008472,
-0.006393,
-0.018585,
0.315124,
-0.001813,
-0.000299,
-0.001449,
-0.000463,
-0.00079,
-0.001538,
-0.001486,
-0.003943,
0.000234,
-0.001386,
-0.00027,
-0.002408,
-0.001648,
0.000283
] | {
"original_mp_id": "mp-1106001",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 59,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.447563,
0.427,
0.019447,
0.044161,
-0.072054,
-0.049475,
-0.093584,
-0.076124,
-0.098548,
-0.06143,
-0.080806,
-0.071478,
-0.080228,
-0.073367,
-0.032176,
-0.027786,
-0.051133,
-0.06998
] | {
"partial_charges": [
1.277102,
1.316059,
-0.045997,
0.115119,
-0.232013,
-0.102944,
-0.275558,
-0.188539,
-0.317541,
-0.208036,
-0.262113,
-0.240692,
-0.207602,
-0.253727,
-0.019031,
0.00982,
-0.180882,
-0.183426
],
"bond_order_sums": [
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:02.141582+00:00",
"license": null
} | 2 | [
"C",
"Hf"
] | 2 | {
"Hf": 1,
"C": 1
} | {
"Hf": 1,
"C": 1
} | HfC | AB | C-Hf | 34.972906 | 9.045112 | 17.486453 | {
"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": [
[
3.1934632657,
0,
0
],
[
-0.3720802321,
3.386420739,
0
],
[
0.0119684501,
0.219145482,
3.2339171227
... | -18.417313 | [
[
0.23433025,
-0.04588117,
-0.08422549
],
[
-0.23433025,
0.04588117,
0.08422549
]
] | [
-73.82259893,
-40.98719261,
-124.85138937,
27.95698749,
-3.06306108,
-55.03142658
] | matpes-20240214_21075_0 | 0 | PBE | null | -6.830786 | [
0.2531988961,
0.2531988961
] | [
8.363498,
5.636502
] | [
-0.000219,
-0.000047
] | {
"original_mp_id": "mp-21075",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 109,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.546089,
-0.546089
] | {
"partial_charges": [
1.174626,
-1.174626
],
"bond_order_sums": [
4.065435,
3.458305
],
"spin_moments": [
-0.000305,
0.000039
],
"dipoles": [
[
-0.007535,
-0.025612,
0.005607
],
[
-0.023893,
0.026925,
0.010493
]
],
"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 14:40:51.935525+00:00",
"license": null
} | 11 | [
"O",
"P",
"Ti"
] | 3 | {
"Ti": 3,
"P": 1,
"O": 7
} | {
"Ti": 3,
"P": 1,
"O": 7
} | Ti3PO7 | AB3C7 | O-P-Ti | 146.999955 | 3.237155 | 13.363632 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0940337461,
0,
0
],
[
-2.732822933,
4.2461038221,
0
],
[
-1.3257077347,
1.776815382,
6.7961784624
... | -86.15895 | [
[
-1.13672277,
-0.44117654,
0.40938412
],
[
-2.10338298,
0.58341014,
-3.35731256
],
[
1.07405626,
1.13929337,
0.21468415
],
[
3.49575203,
-0.58657495,
1.7770954
],
[
-0.86855699,
-0.6883039,
2.36591199
],
[
1.69501777,
-0.263152... | [
98.4700459,
70.79955652,
24.24764269,
-63.97713213,
-38.91908927,
28.14861715
] | matpes-20240214_867750_1 | 0 | PBE | null | -6.020676 | [
1.286223446,
4.0045143248,
1.580403593,
3.9651507522,
2.6126027345,
1.7558611469,
0.7460400149,
1.6439891686,
2.2901468134,
1.5033652573,
1.9626014717
] | [
8.153677,
8.172233,
8.229893,
1.461719,
7.352914,
7.08524,
7.45727,
7.391041,
7.165913,
7.130682,
7.399418
] | [
0.010342,
0.874071,
-0.020711,
0.013173,
0.015018,
0.011648,
0.053836,
0.034042,
0.005806,
-0.002248,
0.012822
] | {
"original_mp_id": "mp-867750",
"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"
} | [
1.225343,
1.343344,
1.113298,
0.250543,
-0.44464,
-0.754529,
-0.346024,
-0.408688,
-0.761804,
-0.744548,
-0.472294
] | {
"partial_charges": [
1.690194,
1.727778,
1.559111,
1.398016,
-0.756005,
-0.994849,
-0.80287,
-0.781047,
-1.09248,
-1.064009,
-0.883838
],
"bond_order_sums": [
2.992791,
2.222198,
2.567881,
5.494478,
2.279998,
2.144699,
2.15892,
2.229963... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:17.268997+00:00",
"license": null
} | 5 | [
"Na",
"O",
"Os"
] | 3 | {
"Na": 1,
"Os": 1,
"O": 3
} | {
"Na": 1,
"Os": 1,
"O": 3
} | NaOsO3 | ABC3 | Na-O-Os | 98.812559 | 4.389752 | 19.762512 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5865379709,
0,
0
],
[
0.8172297279,
5.7358295992,
0
],
[
1.7281067148,
2.4315922387,
4.8033084224
... | -30.757034 | [
[
-0.22853663,
-0.54183013,
1.27230504
],
[
1.16971271,
0.90032855,
-3.2319205
],
[
-1.65390663,
-0.29972976,
0.24934901
],
[
0.48189372,
1.9939177,
2.85992972
],
[
0.23083682,
-2.05268636,
-1.14966327
]
] | [
-12.52799343,
62.69612979,
105.98880149,
46.37607703,
19.0162285,
-15.09474168
] | matpes-20240214_1040464_11 | 0 | PBE | null | -4.600984 | [
1.4016308344,
3.553045094,
1.6992410066,
3.519535105,
2.3640077336
] | [
6.124474,
12.189249,
6.906622,
6.942217,
6.837438
] | [
0.008813,
0.65087,
0.059857,
0.18088,
0.100813
] | {
"original_mp_id": "mp-1040464",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 18,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.674463,
0.983691,
-0.436908,
-0.743685,
-0.47756
] | {
"partial_charges": [
0.871134,
1.266123,
-0.701475,
-0.803769,
-0.632012
],
"bond_order_sums": [
0.551914,
5.371596,
2.160039,
2.087536,
1.850755
],
"spin_moments": [
0.006919,
0.776562,
0.040847,
0.116007,
0.060898
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.299044+00:00",
"license": null
} | 2 | [
"Ce",
"Zn"
] | 2 | {
"Ce": 1,
"Zn": 1
} | {
"Ce": 1,
"Zn": 1
} | CeZn | AB | Ce-Zn | 45.758636 | 7.458314 | 22.879318 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6710894253,
0,
0
],
[
-0.0142263153,
3.8786522203,
0
],
[
-0.3442088735,
0.0137486524,
3.2136403338
... | -7.24183 | [
[
0.0148501,
-0.01491409,
-0.43501932
],
[
-0.0148501,
0.01491409,
0.43501932
]
] | [
19.61993228,
19.48711019,
42.00694673,
-0.95950019,
49.7482984,
0.66564009
] | matpes-20240214_986_44 | 0 | PBE | null | -2.897209 | [
0.4355281441,
0.4355281441
] | null | null | {
"original_mp_id": "mp-986",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.765861+00:00",
"license": null
} | 4 | [
"In",
"Mg",
"Na"
] | 3 | {
"Na": 1,
"Mg": 2,
"In": 1
} | {
"Na": 1,
"Mg": 2,
"In": 1
} | NaMg2In | ABC2 | In-Mg-Na | 4,055.885885 | 0.076322 | 1,013.971471 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0946522739,
0,
0
],
[
-1.3256088406,
5.1629184776,
0
],
[
1.4760340082,
1.9249880202,
253.8508386091
... | -5.852435 | [
[
0.1187485,
-0.22912681,
0.0346447
],
[
-0.14208773,
0.50480459,
0.10843519
],
[
0.01239595,
-0.38973984,
-0.02808083
],
[
0.01094327,
0.11406206,
-0.11499905
]
] | [
0.52968671,
-0.31574151,
0.10088316,
-0.08198346,
0.06744712,
-0.04532398
] | matpes-20240214_1096557_2 | 0 | PBE | null | -1.351809 | [
0.2603854,
0.5355135736,
0.3909467169,
0.1623412769
] | [
6.482328,
8.124767,
7.568881,
13.824026
] | [
-0.000048,
0.000025,
0.00001,
-0.000032
] | {
"original_mp_id": "mp-1096557",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 128,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.089791,
-0.029814,
0.066848,
-0.126825
] | {
"partial_charges": [
0.117845,
-0.0737,
0.21072,
-0.254866
],
"bond_order_sums": [
1.140491,
2.276281,
2.045011,
2.52305
],
"spin_moments": [
0.000079,
0.000074,
0.000049,
-0.000201
],
"dipoles": [
[
-0.008893,
-0.056637,
0.003582
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.416907+00:00",
"license": null
} | 6 | [
"Np",
"Sb",
"Te"
] | 3 | {
"Np": 2,
"Sb": 2,
"Te": 2
} | {
"Np": 1,
"Sb": 1,
"Te": 1
} | NpSbTe | ABC | Np-Sb-Te | 190.108409 | 8.496413 | 31.684735 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2157377046,
0,
0
],
[
0.5753438146,
3.889334164,
0
],
[
-0.0718703766,
0.3908999564,
11.5945123001
... | -41.122949 | [
[
0.13356949,
-0.01093631,
-0.05385318
],
[
0.24739598,
0.28759688,
0.50257156
],
[
-0.05412817,
-0.8890033,
-0.12248151
],
[
-0.16335081,
0.47293949,
0.12364739
],
[
-0.24272844,
0.03137138,
0.37076982
],
[
0.07924196,
0.108031... | [
12.05458483,
30.86071826,
44.68273578,
-4.5013327,
-6.47192062,
-37.83109886
] | matpes-20240214_1018824_2 | 0 | PBE | null | -3.72374 | [
0.1444319097,
0.6296784173,
0.8990319496,
0.5154065632,
0.4442651444,
0.8315186649
] | [
13.747254,
13.759428,
5.400395,
5.445508,
6.835409,
6.812006
] | [
4.044944,
4.045662,
0.161713,
0.156577,
-0.035918,
-0.028864
] | {
"original_mp_id": "mp-1018824",
"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"
} | [
0.48023,
0.470109,
-0.185162,
-0.205716,
-0.277129,
-0.282332
] | {
"partial_charges": [
0.982748,
0.938486,
-0.34637,
-0.399176,
-0.58658,
-0.589108
],
"bond_order_sums": [
3.689032,
3.715742,
4.028835,
4.101416,
2.71655,
2.788853
],
"spin_moments": [
4.226575,
4.238743,
0.041613,
0.0399,
-0.102899,
-0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.112809+00:00",
"license": null
} | 3 | [
"Li",
"N",
"Ni"
] | 3 | {
"Li": 1,
"Ni": 1,
"N": 1
} | {
"Li": 1,
"Ni": 1,
"N": 1
} | LiNiN | ABC | Li-N-Ni | 41.406631 | 3.193864 | 13.80221 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2224697779,
0,
0
],
[
2.4850010264,
3.2034951845,
0
],
[
-0.7019218455,
-1.1024248813,
3.0611123256
... | -14.909229 | [
[
-0.33544773,
0.49299976,
0.29244491
],
[
-1.15484217,
-0.80731675,
-0.00634835
],
[
1.4902899,
0.314317,
-0.28609656
]
] | [
55.89230625,
-34.07378977,
37.73090933,
10.16369076,
22.01079353,
-36.16018794
] | matpes-20240214_29719_5 | 0 | PBE | null | -3.734067 | [
0.6641520672,
1.4090638999,
1.549713007
] | [
2.140223,
15.590691,
6.269085
] | [
0.004168,
0.541689,
0.253476
] | {
"original_mp_id": "mp-29719",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 239,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.341437,
0.535701,
-0.877138
] | {
"partial_charges": [
0.773235,
0.219964,
-0.9932
],
"bond_order_sums": [
0.614914,
3.615754,
3.561149
],
"spin_moments": [
0.0056,
0.574247,
0.219486
],
"dipoles": [
[
0.008526,
0.000471,
0.00807
],
[
-0.055584,
0.011208,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:22.200801+00:00",
"license": null
} | 4 | [
"Ba",
"Co",
"O"
] | 3 | {
"Ba": 1,
"Co": 1,
"O": 2
} | {
"Ba": 1,
"Co": 1,
"O": 2
} | BaCoO2 | ABC2 | Ba-Co-O | 59.218334 | 6.400602 | 14.804583 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3906916251,
0,
0
],
[
-1.6051783547,
5.3580746464,
0
],
[
0.2847078761,
1.1648584254,
3.2595611233
... | -25.707697 | [
[
-0.10093656,
0.14328807,
-0.05473267
],
[
-0.04119013,
-0.27277784,
-0.09721015
],
[
-0.09403238,
-0.42215541,
1.11968019
],
[
0.23615907,
0.55164518,
-0.96773736
]
] | [
24.94626446,
19.45140381,
16.74427743,
-50.5607782,
-10.04046865,
-3.21671059
] | matpes-20240214_1227941_31 | 0 | PBE | null | -4.896988 | [
0.1836173339,
0.2924964787,
1.200308713,
1.138683059
] | [
8.627203,
8.004999,
7.172415,
7.195383
] | [
0.037028,
2.387783,
0.304858,
0.268959
] | {
"original_mp_id": "mp-1227941",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 83,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.709266,
0.55006,
-0.600172,
-0.659154
] | {
"partial_charges": [
1.165356,
0.820038,
-0.981492,
-1.003903
],
"bond_order_sums": [
2.242772,
3.006933,
2.072605,
2.114323
],
"spin_moments": [
0.025129,
2.659568,
0.167129,
0.146803
],
"dipoles": [
[
-0.004408,
-0.042154,
-0.022762... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:11.668922+00:00",
"license": null
} | 16 | [
"Bi",
"Cd",
"Mg"
] | 3 | {
"Mg": 12,
"Cd": 2,
"Bi": 2
} | {
"Mg": 6,
"Cd": 1,
"Bi": 1
} | Mg6CdBi | ABC6 | Bi-Cd-Mg | 380.959002 | 4.073086 | 23.809938 | {
"crystal_system": "Orthorhombic",
"symbol": "Amm2",
"number": 38,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.418015,
0,
0
],
[
0,
6.280296,
0
],
[
0,
0,
11.195872
]
],
"pbc": [
true,
t... | -28.03592 | [
[
0,
-0.00843116,
0.04740654
],
[
0,
0.00843116,
0.04740654
],
[
0,
0,
-0.02677777
],
[
0,
-0.00397974,
-0.03133668
],
[
0,
0.00397974,
-0.03133668
],
[
0,
0,
-0.02192476
],
[
0,
-0.00843116,
0.04740654
],
... | [
-3.90617187,
-3.00503349,
-2.57467325,
0,
0,
0
] | mp-1017184 | 0 | PBE | -0.039637 | -1.577489 | [
0.0481504361,
0.0481504361,
0.02677777,
0.0315883815,
0.0315883815,
0.02192476,
0.0481504361,
0.0481504361,
0.02677777,
0.0315883815,
0.0315883815,
0.02192476,
0.05815745,
0.05815745,
0.04159464,
0.04159464
] | [
7.37232,
7.48851,
7.277502,
7.260979,
7.55389,
7.425889,
7.37232,
7.48851,
7.277502,
7.537062,
7.277808,
7.425889,
13.645445,
13.645445,
6.975466,
6.975466
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000002,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000002,
0,
0,
0.000006,
0.000006
] | {
"original_mp_id": "mp-1017184",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.04657,
0.046568,
-0.005531,
0.04918,
0.049177,
0.040859,
0.046568,
0.046566,
-0.005532,
0.049179,
0.049176,
0.040859,
0.035465,
0.035465,
-0.262284,
-0.262284
] | {
"partial_charges": [
0.312194,
0.312192,
0.0192,
0.319633,
0.319629,
0.158106,
0.312192,
0.31219,
0.019199,
0.319632,
0.319628,
0.158107,
-0.619907,
-0.619907,
-0.821046,
-0.821045
],
"bond_order_sums": [
1.933858,
1.933858,
2.051383,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:19.294484+00:00",
"license": null
} | 32 | [
"Cr",
"Si",
"Ti"
] | 3 | {
"Ti": 3,
"Cr": 17,
"Si": 12
} | {
"Ti": 3,
"Cr": 17,
"Si": 12
} | Ti3Cr17Si12 | A3B12C17 | Cr-Si-Ti | 390.402505 | 5.804026 | 12.200078 | {
"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": [
[
0,
0,
4.637247
],
[
-4.58694,
4.58694,
-2.318623
],
[
-9.17697,
-9.17697,
0
]
],
"pbc": [... | -260.872417 | [
[
0.00122484,
0.00050703,
0.01468927
],
[
-0.0040629,
0.00223891,
0.14376902
],
[
0.00053299,
0.00130069,
-0.02354489
],
[
-0.06079035,
-0.07006513,
0.02844406
],
[
-0.05591002,
-0.13691783,
-0.01152526
],
[
0.0600651,
0.0679584... | [
-1.32262168,
-1.30527621,
-2.74436633,
-0.08260868,
0.08597829,
-1.81108822
] | mp-1217346 | 0 | PBE | -0.355882 | -4.72378 | [
0.0147489649,
0.1438438424,
0.0235868124,
0.0970239849,
0.1483416803,
0.097057587,
0.1482620028,
0.0578337808,
0.0925688024,
0.0535991585,
0.0930108161,
0.0538977885,
0.0924768055,
0.0568093365,
0.092376774,
0.0973516424,
0.1473418541,
0.0960113493,
0.1488927066,
0.1052941599,
... | [
9.082069,
8.927473,
9.086426,
11.639313,
11.684841,
11.63835,
11.684743,
11.654496,
11.676688,
11.656495,
11.675264,
11.656436,
11.676144,
11.654898,
11.676323,
11.638204,
11.684132,
11.638755,
11.684558,
11.831167,
4.60918,
4.613827,
4.614112,
4.608992,
4.729483,
4... | [
-0.00204,
-0.00057,
-0.001893,
0.007265,
0.023612,
0.020293,
0.034658,
0.012923,
-0.002817,
0.020926,
0.005495,
0.017653,
0.00173,
0.016642,
0.000795,
0.017265,
0.032519,
0.010009,
0.025575,
0.00049,
-0.000155,
-0.000159,
-0.000187,
-0.000129,
-0.000016,
-0.000643,
... | {
"original_mp_id": "mp-1217346",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.469861,
0.509519,
0.467299,
0.572152,
0.573586,
0.572195,
0.573575,
0.578374,
0.570518,
0.578345,
0.570311,
0.578384,
0.570441,
0.578461,
0.570575,
0.572174,
0.573464,
0.572099,
0.573551,
0.359002,
-0.837351,
-0.837415,
-0.837386,
-0.837381,
-0.940865,
-0.963107,
... | {
"partial_charges": [
0.416885,
0.55338,
0.413369,
0.348073,
0.330246,
0.349021,
0.329777,
0.359337,
0.321216,
0.358904,
0.320791,
0.358999,
0.320811,
0.359355,
0.321328,
0.349053,
0.329798,
0.348123,
0.330251,
-0.016595,
-0.377627,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:56.887007+00:00",
"license": null
} | 6 | [
"B",
"Re"
] | 2 | {
"Re": 2,
"B": 4
} | {
"Re": 1,
"B": 2
} | ReB2 | AB2 | B-Re | 63.879009 | 10.805057 | 10.646501 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6262233311,
0,
0
],
[
1.7230881355,
5.2737473258,
0
],
[
-1.6798604707,
-1.6569740845,
3.340290982
... | -46.946106 | [
[
0.01964682,
-2.22364389,
1.90154615
],
[
-1.22343874,
0.63799064,
-1.02252015
],
[
0.32333271,
-0.23169181,
0.90893118
],
[
-0.32929351,
0.15613215,
-0.01767822
],
[
0.3393356,
0.98835808,
-1.53230732
],
[
0.87041712,
0.672854... | [
12.15737586,
39.1293975,
52.41624505,
204.78104297,
-126.34569599,
-25.59892888
] | matpes-20240214_1773_5 | 0 | PBE | null | -6.085448 | [
2.9258940356,
1.7173764481,
0.9921597785,
0.3648615949,
1.8547145513,
1.1256065395
] | [
12.657702,
12.657464,
3.254631,
3.194628,
3.047626,
3.187949
] | [
-0.000166,
-0.000083,
-0.000044,
-0.000074,
-0.000075,
-0.000066
] | {
"original_mp_id": "mp-1773",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 127,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.963259,
0.88837,
-0.632475,
-0.426389,
-0.320388,
-0.472377
] | {
"partial_charges": [
0.27114,
0.272488,
-0.225427,
-0.139428,
-0.01161,
-0.167162
],
"bond_order_sums": [
5.850399,
5.722655,
3.843679,
3.207054,
3.319292,
3.523284
],
"spin_moments": [
-0.000239,
-0.000148,
-0.00002,
-0.000034,
-0.000034,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.067786+00:00",
"license": null
} | 7 | [
"B",
"Ce"
] | 2 | {
"Ce": 1,
"B": 6
} | {
"Ce": 1,
"B": 6
} | CeB6 | AB6 | B-Ce | 73.742935 | 4.615773 | 10.534705 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0625800177,
0,
0
],
[
0.7536213962,
3.7395343996,
0
],
[
-0.0870781672,
-0.4710623315,
3.895210982
... | -41.909127 | [
[
0.33999155,
0.32557303,
0.15677871
],
[
0.58102718,
0.20527699,
-0.42876726
],
[
-0.5557626,
-1.14923915,
0.12348999
],
[
1.08882773,
1.34054655,
-0.60783076
],
[
-1.66940855,
-0.89252904,
0.84653001
],
[
0.31915,
0.99017083,
... | [
160.5104476,
-242.52344629,
17.38691579,
-130.44017235,
-76.89596794,
30.30618329
] | matpes-20240214_21343_18 | 0 | PBE | null | -5.532239 | [
0.496156846,
0.7507147193,
1.2825258161,
1.8308656726,
2.0736793513,
1.0417610993,
0.83892267
] | [
10.524792,
3.297237,
3.182834,
3.26844,
3.378213,
3.175164,
3.173319
] | [
0.007464,
0.000245,
0.000114,
0.000294,
0.000509,
0.000441,
0.00038
] | {
"original_mp_id": "mp-21343",
"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"
} | [
1.53578,
-0.259348,
-0.192301,
-0.273563,
-0.259125,
-0.246683,
-0.304761
] | {
"partial_charges": [
1.254146,
-0.223223,
-0.202376,
-0.283806,
-0.225323,
-0.136673,
-0.182746
],
"bond_order_sums": [
3.213374,
3.775692,
3.603371,
3.839143,
3.909433,
3.639693,
3.640245
],
"spin_moments": [
0.009003,
0.00005,
-0.000025,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:18.349789+00:00",
"license": null
} | 4 | [
"Ir",
"Mn",
"Rh"
] | 3 | {
"Mn": 2,
"Ir": 1,
"Rh": 1
} | {
"Mn": 2,
"Ir": 1,
"Rh": 1
} | Mn2IrRh | ABC2 | Ir-Mn-Rh | 55.54201 | 12.10824 | 13.885503 | {
"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,
3.02828817,
3.02828817
],
[
3.02828817,
0,
3.02828817
],
[
3.02828817,
3.02828817,
0
]
],
... | -34.717932 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
17.29751428,
17.29751428,
17.29751428,
0,
0,
0
] | mp-1185981 | 0 | PBE | -0.183443 | -5.389496 | [
0,
0,
0,
0
] | [
12.247778,
12.247778,
9.963555,
15.540887
] | [
3.480869,
3.480869,
0.470727,
0.646837
] | {
"original_mp_id": "mp-1185981",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.084391,
-0.08438,
0.093296,
0.075474
] | {
"partial_charges": [
0.328694,
0.328708,
-0.432478,
-0.224923
],
"bond_order_sums": [
3.67648,
3.676475,
4.849328,
4.231701
],
"spin_moments": [
3.115114,
3.115114,
1.104007,
0.74507
],
"dipoles": [
[
0,
0,
0
],
[
0,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.357376+00:00",
"license": null
} | 28 | [
"F",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 6,
"Mn": 6,
"O": 2,
"F": 14
} | {
"Li": 3,
"Mn": 3,
"O": 1,
"F": 7
} | Li3Mn3OF7 | AB3C3D7 | F-Li-Mn-O | 346.934594 | 3.203246 | 12.390521 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-0.107056,
4.379297,
4.377523
],
[
8.855873,
-0.114112,
-0.100204
],
[
-0.00702,
4.475881,
-4.474239
... | -168.419375 | [
[
-0.02171679,
-0.02355027,
-0.01069279
],
[
-0.02186147,
-0.02340762,
-0.01091974
],
[
-0.02704036,
-0.02925499,
-0.03497439
],
[
-0.0268846,
-0.02902909,
-0.03489754
],
[
-0.01932084,
-0.01513912,
-0.01297777
],
[
-0.01926919,
... | [
-20.3824675,
-20.61306415,
-22.8379847,
4.67402761,
4.34606093,
2.52562998
] | mp-761165 | 1.932 | PBE | -2.420863 | -4.519095 | [
0.0337723251,
0.0338390494,
0.0530117295,
0.0527570666,
0.027765272,
0.0275817551,
0.3729832202,
0.5944633974,
0.3749425212,
0.3737318117,
0.5961617682,
0.3762423767,
0.5084562646,
0.5085319965,
0.0339475902,
0.0337832639,
0.0797693124,
0.0796706295,
0.0859568245,
0.0857021379,... | [
2.081843,
2.081836,
2.092227,
2.092207,
2.089249,
2.089256,
11.496559,
11.506552,
11.511437,
11.49664,
11.50646,
11.51151,
7.31807,
7.318108,
7.833743,
7.833746,
7.850128,
7.850149,
7.854671,
7.854678,
7.845874,
7.845993,
7.840642,
7.840659,
7.839133,
7.839101,
7.... | [
-0.000394,
0.000396,
0.000167,
-0.000169,
-0.000159,
0.000159,
-4.560937,
-4.5298,
-4.566286,
4.560919,
4.529829,
4.566281,
0.093692,
-0.093754,
0.040785,
-0.040756,
0.001225,
-0.001247,
0.000552,
-0.000601,
0.115518,
-0.115555,
0.000897,
-0.000877,
0.118338,
-0.118... | {
"original_mp_id": "mp-761165",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.42918,
0.429186,
0.43403,
0.433995,
0.386635,
0.386616,
0.584887,
0.580427,
0.585175,
0.584906,
0.580433,
0.585175,
-0.628843,
-0.628808,
-0.301925,
-0.301963,
-0.350928,
-0.35091,
-0.350774,
-0.350767,
-0.346703,
-0.346675,
-0.340734,
-0.340753,
-0.340277,
-0.340... | {
"partial_charges": [
0.844907,
0.844895,
0.848144,
0.848151,
0.831504,
0.831513,
1.044571,
1.034406,
1.045823,
1.044476,
1.034413,
1.045822,
-1.096034,
-1.096019,
-0.598955,
-0.598945,
-0.669093,
-0.669133,
-0.669155,
-0.669165,
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:22.641467+00:00",
"license": null
} | 4 | [
"Al",
"Co",
"Cr"
] | 3 | {
"Al": 1,
"Cr": 1,
"Co": 2
} | {
"Al": 1,
"Cr": 1,
"Co": 2
} | AlCrCo2 | ABC2 | Al-Co-Cr | 49.579362 | 6.592808 | 12.394841 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9168134275,
0,
0
],
[
-1.9089210348,
4.6613773147,
0
],
[
1.4357163067,
2.5156670994,
2.1632312599
... | -26.071084 | [
[
0.15066515,
-0.18000011,
0.0743504
],
[
0.3817745,
0.1552885,
-0.05820275
],
[
-0.21011875,
-0.28676546,
-0.00636103
],
[
-0.3223209,
0.31147707,
-0.00978662
]
] | [
26.29497755,
77.94175362,
6.95254674,
57.33284431,
18.37998448,
56.77627596
] | matpes-20240214_10883_0 | 0 | PBE | null | -4.268964 | [
0.2462275553,
0.4162377292,
0.3555626258,
0.4483352603
] | [
1.527156,
11.642201,
9.900933,
9.929709
] | [
-0.006738,
1.378328,
-0.020113,
0.646346
] | {
"original_mp_id": "mp-10883",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 149,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.657165,
0.416554,
0.066543,
0.174067
] | {
"partial_charges": [
0.585304,
0.365991,
-0.532462,
-0.418833
],
"bond_order_sums": [
3.2657,
3.990175,
4.488942,
4.02439
],
"spin_moments": [
-0.010098,
1.12166,
-0.011101,
0.897361
],
"dipoles": [
[
0.037332,
-0.018849,
0.005469
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:26.695685+00:00",
"license": null
} | 5 | [
"Cs",
"O",
"U"
] | 3 | {
"Cs": 1,
"U": 1,
"O": 3
} | {
"Cs": 1,
"U": 1,
"O": 3
} | CsUO3 | ABC3 | Cs-O-U | 102.090005 | 6.814123 | 20.418001 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9738426112,
0,
0
],
[
-2.0797232633,
3.2561877907,
0
],
[
1.1892764356,
0.6035215964,
7.8897477967
... | -39.165168 | [
[
0.0723156,
0.13186154,
0.35887454
],
[
-0.18838188,
0.91201295,
1.16956575
],
[
-0.19639665,
-0.19504112,
-1.64133871
],
[
0.25413371,
0.16256518,
0.31768597
],
[
0.05832922,
-1.01139855,
-0.20478755
]
] | [
3.2333103,
-13.09029812,
9.96583367,
-1.51680829,
1.77087541,
12.95858471
] | matpes-20240214_865424_3 | 0.0119 | PBE | null | -5.949121 | [
0.3891117413,
1.4950382595,
1.6645135757,
0.4381047316,
1.0335701551
] | [
8.179163,
11.385396,
7.082312,
7.213659,
7.139472
] | [
0.008671,
1.058049,
-0.031322,
-0.021489,
-0.01366
] | {
"original_mp_id": "mp-865424",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 23,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.84981,
1.75088,
-0.938281,
-0.837117,
-0.825292
] | {
"partial_charges": [
0.802458,
2.560015,
-0.944486,
-1.283661,
-1.134326
],
"bond_order_sums": [
1.178323,
4.17083,
1.915614,
1.949269,
2.278226
],
"spin_moments": [
0.000687,
1.105418,
-0.041561,
-0.034488,
-0.029808
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:28.995356+00:00",
"license": null
} | 5 | [
"Be",
"Li",
"O"
] | 3 | {
"Li": 1,
"Be": 1,
"O": 3
} | {
"Li": 1,
"Be": 1,
"O": 3
} | LiBeO3 | ABC3 | Be-Li-O | 57.20876 | 1.85625 | 11.441752 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6606807846,
0,
0
],
[
-0.0443329281,
5.6228081776,
0
],
[
1.2761895845,
1.7787551264,
3.823987783
... | -27.391661 | [
[
-0.44295824,
-0.16884714,
0.36762244
],
[
-0.0493078,
-0.63120198,
0.85993072
],
[
0.68964688,
0.4530917,
-0.86122678
],
[
-0.85234928,
0.03057703,
0.71663978
],
[
0.65496845,
0.3163804,
-1.08296615
]
] | [
2.80324568,
23.36798837,
-50.3026835,
-21.60867799,
30.89531713,
15.13781319
] | matpes-20240214_982975_22 | 0 | PBE | null | -4.482193 | [
0.5998896711,
1.0678614338,
1.1927348718,
1.1140048582,
1.3045673268
] | [
2.103416,
2.287058,
6.52093,
6.532997,
7.5556
] | [
-0.000219,
-0.004283,
0.340493,
0.330576,
0.186441
] | {
"original_mp_id": "mp-982975",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.481458,
0.723158,
-0.22965,
-0.214536,
-0.760431
] | {
"partial_charges": [
0.826089,
1.064625,
-0.340654,
-0.371886,
-1.178175
],
"bond_order_sums": [
0.498361,
1.813893,
1.957604,
1.938154,
1.776448
],
"spin_moments": [
0.000253,
-0.006411,
0.342595,
0.332323,
0.184248
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:02.249242+00:00",
"license": null
} | 2 | [
"C",
"Ce"
] | 2 | {
"Ce": 1,
"C": 1
} | {
"Ce": 1,
"C": 1
} | CeC | AB | C-Ce | 32.520992 | 7.76767 | 16.260496 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1510557321,
0,
0
],
[
-0.0851032546,
3.3220731893,
0
],
[
0.1774034238,
0.8827208416,
3.1066941988
... | -14.590635 | [
[
0.19248286,
0.14153141,
-0.07629524
],
[
-0.19248286,
-0.14153141,
0.07629524
]
] | [
53.47818276,
-60.26895374,
4.16458343,
-20.54400672,
-7.15215691,
8.7952108
] | matpes-20240214_22672_13 | 0 | PBE | null | -5.945695 | [
0.250802223,
0.250802223
] | [
10.520426,
5.479574
] | [
-0.000017,
-0.000167
] | {
"original_mp_id": "mp-22672",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 175,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.58548,
-0.58548
] | {
"partial_charges": [
1.455121,
-1.455121
],
"bond_order_sums": [
3.536256,
3.049489
],
"spin_moments": [
-0.000093,
-0.000091
],
"dipoles": [
[
0.001144,
-0.008835,
0.008399
],
[
0.010239,
-0.017962,
0.02796
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:35.261730+00:00",
"license": null
} | 32 | [
"C",
"N",
"Sb"
] | 3 | {
"Sb": 2,
"C": 12,
"N": 18
} | {
"Sb": 1,
"C": 6,
"N": 9
} | Sb(C2N3)3 | AB6C9 | C-N-Sb | 940.876107 | 1.129119 | 29.402378 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.1531385049,
0,
0
],
[
-0.7402565587,
6.7811511718,
0
],
[
0.4105385051,
-1.8148640189,
22.5492614931
... | -246.981444 | [
[
-1.76216652,
-1.85241888,
-1.30231513
],
[
-0.13123149,
2.15617306,
1.26024255
],
[
0.91925,
-1.39371049,
-0.05469087
],
[
0.8026682,
-0.42206485,
-0.00905614
],
[
2.32466911,
1.39422456,
-1.199819
],
[
-1.09220042,
1.45702858... | [
26.73559043,
46.13759469,
43.52522831,
-7.40886028,
-10.36595852,
12.39020528
] | matpes-20240214_1245690_6 | 0.585 | PBE | null | -5.3971 | [
2.8692701596,
2.5009028877,
1.6704611889,
0.9069161982,
2.9643741713,
1.8569627479,
2.5391141864,
1.7863955852,
1.5640802983,
1.8655781773,
0.5112598667,
4.623434131,
2.4219537899,
2.5925215198,
1.2858580401,
5.3719807346,
1.8268598185,
6.5793771254,
5.1468034525,
1.4205200367,... | [
3.033655,
2.79978,
2.381982,
2.715649,
2.32838,
2.304331,
2.447823,
2.483719,
2.418722,
2.469853,
2.547419,
2.418303,
2.442277,
2.437871,
6.261282,
6.17404,
6.298231,
6.21411,
6.349171,
6.312658,
6.271179,
6.212722,
6.254391,
6.315813,
6.153854,
6.246962,
6.298074... | [
0.000004,
-0.000003,
-0.000001,
0.000006,
-0.000001,
0,
0.000005,
0.000005,
-0.000011,
-0.000012,
0.000006,
0.000003,
-0.000002,
-0.000007,
-0.000006,
0.000003,
-0.000001,
0.000003,
-0.000009,
0.000006,
0.000008,
0.000008,
-0.00004,
-0.000015,
0.000013,
0.000006,
... | {
"original_mp_id": "mp-1245690",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 768,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.95153,
1.08271,
0.393647,
0.323446,
0.361243,
0.404268,
0.271822,
0.358287,
0.354175,
0.270257,
0.287543,
0.344428,
0.319829,
0.364407,
-0.256088,
-0.255544,
-0.332014,
-0.356533,
-0.406694,
-0.328305,
-0.288527,
-0.284387,
-0.254037,
-0.303104,
-0.372982,
-0.3566... | {
"partial_charges": [
1.322577,
1.534723,
0.540003,
0.434113,
0.511636,
0.544514,
0.406685,
0.524263,
0.478364,
0.418809,
0.405354,
0.516262,
0.461937,
0.48733,
-0.33826,
-0.321714,
-0.500432,
-0.521212,
-0.608395,
-0.469533,
-0.3476... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:58.606578+00:00",
"license": null
} | 4 | [
"Au",
"K",
"La"
] | 3 | {
"K": 1,
"La": 1,
"Au": 2
} | {
"K": 1,
"La": 1,
"Au": 2
} | KLaAu2 | ABC2 | Au-K-La | 1,335.36372 | 0.71121 | 333.84093 | {
"crystal_system": "Orthorhombic",
"symbol": "Immm",
"number": 71,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-6.116086,
6.201587,
8.801631
],
[
6.116086,
-6.201587,
8.801631
],
[
6.116086,
6.201587,
-8.801631
... | -9.065377 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0897581,
0,
0
],
[
-0.0897581,
0,
0
]
] | [
-2.02973134,
-2.00678004,
-1.52195667,
0,
0,
0
] | mp-1098700 | 0.1032 | PBE | 0.823112 | -1.972394 | [
0,
0,
0.0897581,
0.0897581
] | [
8.195828,
10.235831,
11.784171,
11.78417
] | [
0.002962,
0.064374,
0.003015,
0.003014
] | {
"original_mp_id": "mp-1098700",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.472758,
0.10231,
-0.287534,
-0.287534
] | {
"partial_charges": [
0.779826,
0.520232,
-0.650029,
-0.650029
],
"bond_order_sums": [
0.544315,
2.234951,
1.390241,
1.390241
],
"spin_moments": [
0.004097,
0.079516,
-0.004496,
-0.004496
],
"dipoles": [
[
0,
0,
0
],
[
0,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.375619+00:00",
"license": null
} | 4 | [
"P",
"Tl"
] | 2 | {
"Tl": 2,
"P": 2
} | {
"Tl": 1,
"P": 1
} | TlP | AB | P-Tl | 148.721094 | 5.255739 | 37.180273 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6618041557,
0,
0
],
[
1.0427847209,
4.8479577229,
0
],
[
-1.2207136595,
-1.6526457152,
6.580512563
... | -13.13333 | [
[
0.71424654,
-0.01980712,
-0.67381037
],
[
-0.85251893,
0.65648748,
-0.04041449
],
[
0.26636317,
-0.96268307,
-1.56501245
],
[
-0.12809078,
0.32600272,
2.27923731
]
] | [
2.39885409,
-8.79497554,
-40.03395237,
-4.61670921,
-22.62607457,
-25.44876977
] | matpes-20240214_1187503_14 | 0 | PBE | null | -2.250034 | [
0.9821205917,
1.0767532997,
1.856602273,
2.3059938718
] | [
12.585635,
12.634477,
5.346931,
5.432958
] | [
-0.000039,
-0.000053,
-0.00007,
-0.000086
] | {
"original_mp_id": "mp-1187503",
"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"
} | [
0.227513,
0.142377,
-0.156871,
-0.21302
] | {
"partial_charges": [
0.375026,
0.255691,
-0.282792,
-0.347925
],
"bond_order_sums": [
1.773061,
2.121038,
2.804088,
2.926692
],
"spin_moments": [
-0.000045,
-0.000053,
-0.000069,
-0.000081
],
"dipoles": [
[
-0.123042,
0.019062,
0.1278... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:31.934558+00:00",
"license": null
} | 14 | [
"Ca",
"F",
"Sn"
] | 3 | {
"Ca": 4,
"Sn": 4,
"F": 6
} | {
"Ca": 2,
"Sn": 2,
"F": 3
} | Ca2Sn2F3 | A2B2C3 | Ca-F-Sn | 341.981497 | 3.637566 | 24.42725 | {
"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": [
[
3.820104,
6.879373,
0
],
[
-3.820104,
6.879373,
0
],
[
0,
0.619459,
6.506517
]
],
"pbc": ... | -66.782609 | [
[
0.02137666,
-0.02106454,
-0.03515274
],
[
0,
-0.04497758,
0.05682835
],
[
0,
-0.00727021,
-0.03684283
],
[
-0.02137666,
-0.02106454,
-0.03515274
],
[
0,
0.1542402,
0.25535832
],
[
-0.13123894,
-0.00896322,
-0.14470547
],... | [
1.18526789,
14.50252576,
-1.23884766,
-4.37295042,
0,
0
] | mp-674232 | 0 | PBE | -2.339385 | -4.380896 | [
0.046221116,
0.0724737474,
0.0375532965,
0.046221116,
0.2983251764,
0.195559893,
0.195559893,
0.200300934,
0.0815875269,
0.0479593211,
0.0479593211,
0.0799794742,
0.0799794742,
0.0763187082
] | [
8.435127,
8.421576,
8.402638,
8.435127,
14.571971,
14.271908,
14.245162,
14.152861,
7.833139,
7.850263,
7.850263,
7.84845,
7.84845,
7.833065
] | [
0.000001,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-674232",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.708712,
0.66259,
0.691213,
0.708713,
-0.064725,
0.052979,
0.052979,
0.078889,
-0.515623,
-0.467941,
-0.467941,
-0.462548,
-0.462548,
-0.51475
] | {
"partial_charges": [
1.297127,
1.330905,
1.336574,
1.297127,
-0.610286,
-0.2247,
-0.2247,
-0.171982,
-0.673058,
-0.673818,
-0.673818,
-0.6722,
-0.6722,
-0.664971
],
"bond_order_sums": [
1.604471,
1.506819,
1.446336,
1.604471,
2.70197,
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.