Materialyze/TensorNet-PES-MatPES-r2SCAN-2025.1
Updated
Datasets:
builder_meta dict | nsites int64 | elements list | nelements int64 | composition unknown | composition_reduced unknown | formula_pretty string | formula_anonymous string | chemsys string | volume float64 | density float64 | density_atomic float64 | symmetry dict | structure dict | energy float64 | forces list | stress list | matpes_id string | bandgap float64 | functional string | formation_energy_per_atom float64 | cohesive_energy_per_atom float64 | abs_forces list | bader_charges list | bader_magmoms list | provenance dict | cm5_partial_charges list | 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 14:40:01.008287+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 49.256817 | 4.610868 | 24.628409 | {
"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": [
[
3.178955709,
0,
0
],
[
0.9162579385,
6.0443487692,
0
],
[
0.8505975628,
1.2610826193,
2.5634942881
... | -13.194421 | [
[
0.43578007,
-0.32456562,
-0.38019986
],
[
-0.43578007,
0.32456562,
0.38019986
]
] | [
-5.71186022,
-9.34590239,
13.64346365,
22.84178803,
23.6719352,
6.22290851
] | matpes-20240214_999484_73 | 0 | PBE | null | -4.266151 | [
0.663173465,
0.663173465
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 93,
"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 14:40:01.008993+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 49.736736 | 4.566377 | 24.868368 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.082196195,
0,
0
],
[
0.5573625588,
6.7621290797,
0
],
[
0.850446374,
2.4202570869,
2.3863467062
... | -12.737481 | [
[
0.51963454,
0.03278842,
-0.42185331
],
[
-0.51963454,
-0.03278842,
0.42185331
]
] | [
-0.30171268,
-70.79050813,
75.4899753,
-71.01667194,
28.86853385,
13.87420826
] | matpes-20240214_999484_70 | 0 | PBE | null | -4.037681 | [
0.6701159234,
0.6701159234
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.009648+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 49.822298 | 4.558534 | 24.911149 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3367286567,
0,
0
],
[
-0.314865615,
4.4341066375,
0
],
[
-0.2952497141,
0.4125516069,
3.3674156745
... | -13.382388 | [
[
-0.6452106,
-0.49481759,
0.04554253
],
[
0.6452106,
0.49481759,
-0.04554253
]
] | [
-21.13105056,
-4.13035652,
-20.5147971,
-40.63383586,
9.93266241,
25.19201945
] | matpes-20240214_999484_54 | 0 | PBE | null | -4.360135 | [
0.814380309,
0.814380309
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.010264+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 47.425637 | 4.788901 | 23.712819 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2017966828,
0,
0
],
[
2.1320302087,
36.2285957967,
0
],
[
-0.7344308307,
-5.7988895451,
0.4088536905
... | -13.319766 | [
[
-0.26567182,
0.04409282,
0.31646926
],
[
0.26567182,
-0.04409282,
-0.31646926
]
] | [
6.5587075,
13.60836656,
37.19864767,
15.23226732,
11.11735368,
3.16148473
] | matpes-20240214_999484_48 | 0 | PBE | null | -4.328824 | [
0.4155460086,
0.4155460086
] | [
10.547544,
10.452456
] | [
0.155456,
1.352659
] | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 553,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.146547,
0.146547
] | {
"partial_charges": [
0.150549,
-0.150549
],
"bond_order_sums": [
3.428921,
3.04977
],
"spin_moments": [
0.136479,
1.371636
],
"dipoles": [
[
0.012149,
-0.016055,
-0.01506
],
[
-0.021138,
0.027479,
0.022737
]
],
"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 14:40:01.010858+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 49.6866 | 4.570984 | 24.8433 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0255179985,
0,
0
],
[
2.3137964043,
39.8575088594,
0
],
[
-1.1649139939,
-5.9528738595,
0.4120305228
... | -13.009374 | [
[
0.24572546,
-0.07453018,
-0.59927999
],
[
-0.24572546,
0.07453018,
0.59927999
]
] | [
26.09265617,
-17.69990903,
-20.22651475,
45.83498434,
-33.25567761,
-59.56836667
] | matpes-20240214_999484_45 | 0 | PBE | null | -4.173628 | [
0.6519756559,
0.6519756559
] | [
10.559652,
10.440348
] | [
0.086853,
0.690948
] | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 471,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.112719,
0.112719
] | {
"partial_charges": [
0.165367,
-0.165367
],
"bond_order_sums": [
3.485285,
3.157077
],
"spin_moments": [
0.0715,
0.706301
],
"dipoles": [
[
-0.007301,
-0.020866,
-0.005325
],
[
0.004816,
0.033312,
0.002789
]
],
"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 14:40:01.011437+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 50.159332 | 4.527904 | 25.079666 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0969954629,
0,
0
],
[
2.0957245884,
5.7917588737,
0
],
[
-1.5439392487,
-0.4945223999,
2.7964090596
... | -13.134997 | [
[
0.02213558,
0.09385389,
-0.13315489
],
[
-0.02213558,
-0.09385389,
0.13315489
]
] | [
0.49401458,
-45.82916441,
5.6599395,
18.07564595,
13.69508451,
-4.38449285
] | matpes-20240214_999484_25 | 0 | PBE | null | -4.236439 | [
0.1644042618,
0.1644042618
] | null | null | {
"original_mp_id": "mp-999484",
"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"
} | 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 14:40:01.012029+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 50.828555 | 4.468289 | 25.414278 | {
"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": [
[
3.1491707046,
0,
0
],
[
-0.7696013148,
13.953387494,
0
],
[
0.4571875319,
-5.7528817411,
1.1567297583
... | -13.364701 | [
[
-0.59075601,
-0.39573741,
0.38677486
],
[
0.59075601,
0.39573741,
-0.38677486
]
] | [
6.34171418,
-44.01268583,
-37.34819266,
-10.17671526,
-39.80178829,
30.61400214
] | matpes-20240214_999484_18 | 0 | PBE | null | -4.351291 | [
0.8094415071,
0.8094415071
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 206,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.012688+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 52.719232 | 4.308042 | 26.359616 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0655949653,
0,
0
],
[
-2.1258284474,
10.8713709293,
0
],
[
-0.5284991668,
-4.520009101,
1.5818670868
... | -12.598672 | [
[
0.66265597,
-0.12392853,
-0.21891602
],
[
-0.66265597,
0.12392853,
0.21891602
]
] | [
-1.35740104,
-36.02488945,
14.91679924,
-73.67791753,
-20.92671201,
11.65812647
] | matpes-20240214_999484_13 | 0 | PBE | null | -3.968277 | [
0.7087985884,
0.7087985884
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 147,
"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 14:40:01.013266+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 50.333791 | 4.512211 | 25.166896 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2764695025,
0,
0
],
[
-0.3506592261,
10.9936812163,
0
],
[
-1.0168437601,
5.6883749981,
1.3973666452
... | -12.832114 | [
[
0.16793674,
-0.35815072,
-0.34810248
],
[
-0.16793674,
0.35815072,
0.34810248
]
] | [
-38.07976617,
31.38445869,
-19.3164421,
-37.98743832,
-8.88229403,
31.56059505
] | matpes-20240214_999484_9 | 0 | PBE | null | -4.084998 | [
0.5269250644,
0.5269250644
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 129,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.013837+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 47.716432 | 4.759716 | 23.858216 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0064552905,
0,
0
],
[
-1.8592580755,
6.0253383661,
0
],
[
0.6814742653,
1.6755208689,
2.6340970454
... | -13.336095 | [
[
-0.34387202,
0.48311456,
0.10939478
],
[
0.34387202,
-0.48311456,
-0.10939478
]
] | [
38.44020443,
8.2288911,
-13.65058411,
5.89336254,
1.61881603,
-16.84753852
] | matpes-20240214_999484_4 | 0 | PBE | null | -4.336988 | [
0.6030048608,
0.6030048608
] | null | null | {
"original_mp_id": "mp-999484",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 113,
"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 14:40:01.014406+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 21.740295 | 6.065827 | 10.870148 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7528820917,
0,
0
],
[
0.4246617921,
2.7981156512,
0
],
[
1.5541549278,
0.7729976023,
2.8223584027
... | -7.678947 | [
[
1.0673519,
-1.18092601,
-0.60122654
],
[
-1.0673519,
1.18092601,
0.60122654
]
] | [
200.06781251,
75.39106552,
43.30926909,
159.91597025,
-79.77356754,
-29.30336606
] | matpes-20240214_999473_53 | 0 | PBE | null | -2.271204 | [
1.7015580131,
1.7015580131
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.014963+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 23.867062 | 5.525308 | 11.933531 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0490476872,
0,
0
],
[
-1.0032091101,
3.0068353307,
0
],
[
-1.6541753699,
-1.9598025011,
2.6033053256
... | -7.852009 | [
[
-0.97978088,
0.22603357,
-0.49519583
],
[
0.97978088,
-0.22603357,
0.49519583
]
] | [
23.24752663,
44.10681786,
-50.58681379,
74.56932288,
58.8722024,
-133.32717852
] | matpes-20240214_999473_47 | 0 | PBE | null | -2.357734 | [
1.1208392649,
1.1208392649
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 79,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.015517+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 22.800678 | 5.783726 | 11.400339 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0203173484,
0,
0
],
[
-0.2667452911,
2.8486116355,
0
],
[
1.1480977613,
0.5301519767,
2.6500979921
... | -7.66118 | [
[
0.2354674,
-0.12571004,
0.2758043
],
[
-0.2354674,
0.12571004,
-0.2758043
]
] | [
-3.04290052,
-100.15554683,
-57.75486017,
50.67922667,
50.7987409,
-67.87611036
] | matpes-20240214_999473_41 | 0 | PBE | null | -2.26232 | [
0.3838175641,
0.3838175641
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 52,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.016069+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 23.485624 | 5.615047 | 11.742812 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2418862456,
0,
0
],
[
0.2592639463,
2.7181339042,
0
],
[
1.005030151,
0.1092980393,
2.6652225262
... | -7.505951 | [
[
-0.2761792,
0.43346117,
-0.72292655
],
[
0.2761792,
-0.43346117,
0.72292655
]
] | [
48.77182208,
161.49907212,
121.97949811,
-70.96587986,
52.76223321,
-5.20357504
] | matpes-20240214_999473_34 | 0 | PBE | null | -2.184705 | [
0.8870097706,
0.8870097706
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 408,
"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 14:40:01.016620+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 36.211468 | 3.641743 | 18.105734 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9726829472,
0,
0
],
[
-1.0995668337,
2.2365290831,
0
],
[
0.5622987084,
-0.9113078089,
3.2559731316
... | -6.892087 | [
[
1.24732403,
-0.24727697,
1.19013135
],
[
-1.24732403,
0.24727697,
-1.19013135
]
] | [
-38.89820638,
82.19257405,
-43.7245309,
-72.95672576,
-6.4990483,
-42.38697731
] | matpes-20240214_999473_29 | 0 | PBE | null | -1.877773 | [
1.7416589121,
1.7416589121
] | null | null | {
"original_mp_id": "mp-999473",
"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"
} | 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 14:40:01.017197+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.912013 | 12.627446 | 23.456007 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0594554116,
0,
0
],
[
-0.4127825875,
2.8034907887,
0
],
[
-0.0404020393,
0.3773335826,
5.4694141261
... | -13.946611 | [
[
-0.48045246,
-0.3743655,
-1.58966031
],
[
0.48045246,
0.3743655,
1.58966031
]
] | [
36.48320447,
112.16590265,
122.92979482,
43.30376555,
28.42457437,
-46.08406421
] | matpes-20240214_972495_54 | 0 | PBE | null | -4.311332 | [
1.7023524885,
1.7023524885
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 74,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.017754+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.176834 | 12.828487 | 23.088417 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9434594572,
0,
0
],
[
0.4667458551,
2.7849946394,
0
],
[
0.0298680433,
1.4113167262,
5.633025739
... | -14.381169 | [
[
0.05655234,
-0.0019384,
0.03921737
],
[
-0.05655234,
0.0019384,
-0.03921737
]
] | [
63.33477968,
141.01652264,
-10.64686088,
10.51683097,
0.46583755,
9.77237636
] | matpes-20240214_972495_51 | 0 | PBE | null | -4.528611 | [
0.0688471253,
0.0688471253
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 67,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.018310+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 49.163986 | 12.049041 | 24.581993 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8953757442,
0,
0
],
[
0.4262079192,
3.0017391588,
0
],
[
0.1937416314,
1.5301379927,
5.6567788474
... | -14.452999 | [
[
-0.0164799,
-0.16901851,
0.66758963
],
[
0.0164799,
0.16901851,
-0.66758963
]
] | [
49.55322118,
15.2034693,
-25.43521058,
-17.2229769,
11.66709039,
-8.00124514
] | matpes-20240214_972495_48 | 0 | PBE | null | -4.564526 | [
0.688850316,
0.688850316
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 615,
"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 14:40:01.018875+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 48.573378 | 12.195547 | 24.286689 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9509161218,
0,
0
],
[
0.2131658075,
2.8054575476,
0
],
[
0.1841112101,
-0.6208528868,
5.8672925255
... | -14.119677 | [
[
0.41611592,
-0.40267432,
0.20474551
],
[
-0.41611592,
0.40267432,
-0.20474551
]
] | [
5.49468835,
121.87536839,
-28.96315676,
-48.71635961,
11.2379914,
-2.31823012
] | matpes-20240214_972495_41 | 0 | PBE | null | -4.397866 | [
0.614182213,
0.614182213
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 49,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.019465+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 47.579348 | 12.450336 | 23.789674 | {
"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": [
[
3.037137417,
0,
0
],
[
-0.0826448433,
3.1171691485,
0
],
[
-0.4100070049,
0.3054355002,
5.0256666585
... | -14.75535 | [
[
0.0260542,
0.02239921,
0.24603227
],
[
-0.0260542,
-0.02239921,
-0.24603227
]
] | [
25.58666582,
18.57026265,
6.26454587,
-25.80992304,
37.60985974,
-12.46360218
] | matpes-20240214_972495_37 | 0 | PBE | null | -4.715702 | [
0.2484198539,
0.2484198539
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.020020+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 45.84102 | 12.922463 | 22.92051 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8929828384,
0,
0
],
[
-0.9026902954,
2.8989496985,
0
],
[
0.4788496122,
-0.4694361701,
5.4659761663
... | -14.619766 | [
[
-0.20319454,
-0.18250076,
-0.13977116
],
[
0.20319454,
0.18250076,
0.13977116
]
] | [
123.10475278,
58.25941712,
-4.14533648,
22.09959041,
-11.61648107,
-17.64420114
] | matpes-20240214_972495_34 | 0 | PBE | null | -4.64791 | [
0.3068069844,
0.3068069844
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 39,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.030764+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 19.333253 | 6.821039 | 9.666627 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.01259,
0,
0
],
[
1.506295,
2.608979,
0
],
[
1.506295,
0.86966,
2.459769
]
],
"pbc": [
... | -8.031652 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
63.45917171,
63.45914879,
63.45914928,
0.0000086,
0,
0
] | matpes-20240214_999473_0 | 0 | PBE | null | -2.447556 | [
0,
0
] | null | null | {
"original_mp_id": "mp-999473",
"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"
} | 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 14:40:01.031366+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 48.091153 | 12.317835 | 24.045577 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2473536804,
0,
0
],
[
0.5769146059,
2.7629336003,
0
],
[
0.0703882049,
1.1669045492,
5.3600044891
... | -14.388944 | [
[
0.27994935,
0.00541309,
-0.39251517
],
[
-0.27994935,
-0.00541309,
0.39251517
]
] | [
9.0144463,
101.54924122,
38.11680976,
-29.9578434,
2.83149454,
35.48663336
] | matpes-20240214_972495_28 | 0 | PBE | null | -4.532499 | [
0.4821504939,
0.4821504939
] | null | null | {
"original_mp_id": "mp-972495",
"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"
} | 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 14:40:01.031924+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 48.992274 | 12.091272 | 24.496137 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0003816215,
0,
0
],
[
0.2550659889,
2.9653542754,
0
],
[
0.3076571068,
0.8043459876,
5.5064856731
... | -14.500379 | [
[
-0.27466489,
0.44617824,
0.32687423
],
[
0.27466489,
-0.44617824,
-0.32687423
]
] | [
-13.212563,
16.74420878,
-10.83242131,
22.67923905,
-20.78210208,
-8.01582643
] | matpes-20240214_972495_25 | 0 | PBE | null | -4.588216 | [
0.6175456144,
0.6175456144
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 289,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.032487+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.944224 | 12.618781 | 23.472112 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.892738245,
0,
0
],
[
1.3860725719,
2.8174645231,
0
],
[
-0.6844241632,
-1.8003582815,
5.7598950704
... | -14.618265 | [
[
0.10081751,
0.02709168,
0.48469097
],
[
-0.10081751,
-0.02709168,
-0.48469097
]
] | [
99.51148257,
11.88161335,
0.57287907,
-1.17910273,
-40.50691155,
5.55621535
] | matpes-20240214_972495_22 | 0 | PBE | null | -4.647159 | [
0.4958058752,
0.4958058752
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 246,
"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 14:40:01.033056+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 22.410769 | 5.884353 | 11.205385 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8318656508,
0,
0
],
[
-0.4004661703,
3.6669186674,
0
],
[
-0.5156197946,
-1.3398038853,
2.1581560137
... | -7.424396 | [
[
0.64397311,
-0.25989741,
-0.60559708
],
[
-0.64397311,
0.25989741,
0.60559708
]
] | [
243.80642428,
-11.97560722,
115.16439063,
-24.99855019,
-133.02174067,
-107.19777191
] | matpes-20240214_999469_4 | 0 | PBE | null | -2.143928 | [
0.9214097099,
0.9214097099
] | null | null | {
"original_mp_id": "mp-999469",
"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"
} | 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 14:40:01.033623+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.850038 | 12.64415 | 23.425019 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8425421595,
0,
0
],
[
0.3669178606,
3.2225933478,
0
],
[
0.1763232688,
0.0604934112,
5.1144334291
... | -14.689327 | [
[
-0.21906786,
0.20384023,
0.4384513
],
[
0.21906786,
-0.20384023,
-0.4384513
]
] | [
123.78299904,
9.41120569,
-3.05424674,
8.23440714,
-17.25581631,
10.19618385
] | matpes-20240214_972495_16 | 0 | PBE | null | -4.682691 | [
0.5308305842,
0.5308305842
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 198,
"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 14:40:01.034260+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 45.563107 | 13.001284 | 22.781553 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8912608074,
0,
0
],
[
1.5040980578,
2.8808461469,
0
],
[
0.2287600076,
0.2807953411,
5.4702351565
... | -14.75931 | [
[
0.03766709,
0.2627315,
0.33151539
],
[
-0.03766709,
-0.2627315,
-0.33151539
]
] | [
108.08470289,
-2.58748774,
27.75959991,
-33.68960289,
-13.10831705,
-13.1035757
] | matpes-20240214_972495_13 | 0 | PBE | null | -4.717682 | [
0.4246752931,
0.4246752931
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 177,
"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 14:40:01.034813+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 47.375696 | 12.503856 | 23.687848 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9140585454,
0,
0
],
[
-0.0659282901,
3.0310872961,
0
],
[
-0.2264554969,
-0.3787968026,
5.3636308947
... | -14.556814 | [
[
-0.15543324,
0.47222578,
-0.39233673
],
[
0.15543324,
-0.47222578,
0.39233673
]
] | [
52.04839884,
-3.49961822,
0.09435008,
-8.73377353,
25.7363907,
-2.83467713
] | matpes-20240214_972495_10 | 0 | PBE | null | -4.616434 | [
0.6333125525,
0.6333125525
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 156,
"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 14:40:01.035371+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 26.269215 | 6.735934 | 13.134608 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.773743692,
0,
0
],
[
0.3023779197,
2.3558832324,
0
],
[
-0.2223988182,
0.1390220576,
4.0200088984
... | -13.504077 | [
[
-0.23986795,
-0.4127951,
0.01844001
],
[
0.23986795,
0.4127951,
-0.01844001
]
] | [
-10.71904695,
269.01989558,
-55.84455667,
-27.62491555,
53.9722154,
22.16510458
] | matpes-20240214_998945_70 | 0 | PBE | null | -5.407315 | [
0.4777828607,
0.4777828607
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.035939+00:00",
"license": null
} | 2 | [
"Ti",
"Y"
] | 2 | {
"Y": 1,
"Ti": 1
} | {
"Y": 1,
"Ti": 1
} | YTi | AB | Ti-Y | 52.72305 | 4.30773 | 26.361525 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1651206855,
0,
0
],
[
-1.1249496693,
5.2895579772,
0
],
[
-0.4100630223,
0.93238251,
3.1491320491
... | -12.991378 | [
[
0.06204092,
0.23729404,
-0.40154033
],
[
-0.06204092,
-0.23729404,
0.40154033
]
] | [
-12.29975032,
-30.90927577,
-22.49525514,
-62.05367857,
-25.30519561,
30.93468436
] | matpes-20240214_999484_58 | 0 | PBE | null | -4.164629 | [
0.4705232978,
0.4705232978
] | null | null | {
"original_mp_id": "mp-999484",
"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"
} | 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 14:40:01.036486+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.274259 | 12.801478 | 23.137129 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9575779416,
0,
0
],
[
0.3928230439,
2.7545833786,
0
],
[
0.1264947221,
-0.886714796,
5.6799871031
... | -14.160113 | [
[
-0.27457508,
-0.0386991,
0.29531533
],
[
0.27457508,
0.0386991,
-0.29531533
]
] | [
37.82898915,
154.96958827,
19.57953068,
-53.69781705,
0.39358699,
27.58965043
] | matpes-20240214_972495_47 | 0 | PBE | null | -4.418083 | [
0.405092877,
0.405092877
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 60,
"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 14:40:01.037048+00:00",
"license": null
} | 2 | [
"N",
"Zn"
] | 2 | {
"Zn": 1,
"N": 1
} | {
"Zn": 1,
"N": 1
} | ZnN | AB | N-Zn | 22.022401 | 5.988124 | 11.0112 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9438656307,
0,
0
],
[
-0.3858692844,
3.0459091688,
0
],
[
1.7589104974,
-1.014574531,
2.4560077537
... | -7.880077 | [
[
-0.84363628,
-0.49945186,
-0.40120772
],
[
0.84363628,
0.49945186,
0.40120772
]
] | [
155.79759166,
75.24121738,
111.18968736,
-123.05623536,
81.81363916,
7.13781834
] | matpes-20240214_999473_13 | 0 | PBE | null | -2.371769 | [
1.0593120258,
1.0593120258
] | null | null | {
"original_mp_id": "mp-999473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 189,
"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 14:40:01.037605+00:00",
"license": null
} | 2 | [
"Sn",
"U"
] | 2 | {
"U": 1,
"Sn": 1
} | {
"U": 1,
"Sn": 1
} | USn | AB | Sn-U | 46.837542 | 12.647523 | 23.418771 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8730834087,
0,
0
],
[
-1.8178507668,
2.8833435822,
0
],
[
-1.1500298612,
1.5765680669,
5.6539175278
... | -14.480258 | [
[
0.18359896,
0.05930573,
-0.060419
],
[
-0.18359896,
-0.05930573,
0.060419
]
] | [
106.09800141,
-3.84174468,
54.60499229,
-36.12127536,
-60.33920339,
67.12128773
] | matpes-20240214_972495_3 | 0 | PBE | null | -4.578156 | [
0.202178642,
0.202178642
] | null | null | {
"original_mp_id": "mp-972495",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 112,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.038164+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.337054 | 6.472816 | 13.668527 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8973837812,
0,
0
],
[
-0.6409295824,
2.3185956471,
0
],
[
0.0151140718,
0.2144908672,
4.069309001
... | -13.376914 | [
[
0.17931014,
0.63185097,
0.01853588
],
[
-0.17931014,
-0.63185097,
-0.01853588
]
] | [
-31.81902998,
157.71337161,
-61.04303691,
-5.45466164,
-16.86338617,
-44.15859188
] | matpes-20240214_998945_64 | 0 | PBE | null | -5.343734 | [
0.6570626709,
0.6570626709
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 61,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.038745+00:00",
"license": null
} | 2 | [
"Y",
"Zr"
] | 2 | {
"Y": 1,
"Zr": 1
} | {
"Y": 1,
"Zr": 1
} | YZr | AB | Y-Zr | 49.692927 | 6.01922 | 24.846464 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4114949513,
0,
0
],
[
1.2029084877,
2.8386305788,
0
],
[
0.290326573,
-0.271429405,
5.1314602939
... | -14.2605 | [
[
0.0170869,
0.14776676,
0.03054798
],
[
-0.0170869,
-0.14776676,
-0.03054798
]
] | [
6.14323789,
64.68071326,
86.69426231,
18.30699466,
-13.36259676,
6.77392109
] | matpes-20240214_971933_24 | 0 | PBE | null | -4.883137 | [
0.1518557098,
0.1518557098
] | null | null | {
"original_mp_id": "mp-971933",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.039302+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.092979 | 6.531128 | 13.54649 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8749364163,
0,
0
],
[
0.2488251189,
3.0268056811,
0
],
[
0.0021534308,
-0.2487304768,
3.1134649553
... | -13.91492 | [
[
0.09479276,
0.39325316,
-0.01420647
],
[
-0.09479276,
-0.39325316,
0.01420647
]
] | [
41.54475801,
20.25289791,
11.99612794,
42.78189502,
-12.37208421,
-45.66922973
] | matpes-20240214_998945_58 | 0 | PBE | null | -5.612737 | [
0.4047660299,
0.4047660299
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 57,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.039859+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 29.294136 | 6.04038 | 14.647068 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0760434529,
0,
0
],
[
-0.8766913093,
2.4656592648,
0
],
[
0.0722660904,
0.7861019549,
3.8623815422
... | -13.280831 | [
[
-0.23906754,
-0.09594809,
-0.66278535
],
[
0.23906754,
0.09594809,
0.66278535
]
] | [
12.46126789,
-99.76013202,
-0.202403,
48.84933109,
-29.34533886,
-53.6944764
] | matpes-20240214_998945_55 | 0 | PBE | null | -5.295692 | [
0.7110863132,
0.7110863132
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 533,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.040412+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.046796 | 6.54228 | 13.523398 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0147618809,
0,
0
],
[
-0.667565921,
2.305790185,
0
],
[
-0.1919006285,
0.1413859178,
3.8908368807
... | -13.403753 | [
[
-0.07978472,
-0.49335428,
-0.38445673
],
[
0.07978472,
0.49335428,
0.38445673
]
] | [
-41.14666301,
199.41889642,
-4.93952592,
9.24414544,
27.65519252,
-31.33785011
] | matpes-20240214_998945_53 | 0 | PBE | null | -5.357153 | [
0.6305323341,
0.6305323341
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 526,
"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 14:40:01.040973+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 29.630469 | 5.971816 | 14.815234 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0410148234,
0,
0
],
[
0.9303480082,
2.9894500868,
0
],
[
-0.2234182063,
-0.9125621823,
3.2593325719
... | -13.278722 | [
[
-0.10415249,
0.08778481,
0.22154389
],
[
0.10415249,
-0.08778481,
-0.22154389
]
] | [
-25.59284372,
-47.83472677,
22.17563127,
135.38589537,
-95.17495616,
-103.31027706
] | matpes-20240214_998945_49 | 0 | PBE | null | -5.294638 | [
0.2600684703,
0.2600684703
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.041543+00:00",
"license": null
} | 2 | [
"Y",
"Zr"
] | 2 | {
"Y": 1,
"Zr": 1
} | {
"Y": 1,
"Zr": 1
} | YZr | AB | Y-Zr | 56.982539 | 5.249198 | 28.49127 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2709383404,
0,
0
],
[
-0.2241246393,
3.2640941907,
0
],
[
-0.1022140118,
1.8756891135,
5.3371174328
... | -14.140933 | [
[
0.02668638,
0.31125877,
0.03053674
],
[
-0.02668638,
-0.31125877,
-0.03053674
]
] | [
-25.05880319,
-24.48012677,
-2.50589874,
-48.11565184,
-5.44067841,
-10.02006808
] | matpes-20240214_971933_8 | 0 | PBE | null | -4.823354 | [
0.3138895941,
0.3138895941
] | null | null | {
"original_mp_id": "mp-971933",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"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 14:40:01.042096+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.676069 | 6.393527 | 13.838035 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7519439312,
0,
0
],
[
0.3379056817,
2.5933543606,
0
],
[
0.0612570609,
-1.591899728,
3.8779567898
... | -13.473207 | [
[
0.33715867,
-0.11291446,
0.24511074
],
[
-0.33715867,
0.11291446,
-0.24511074
]
] | [
31.70164732,
3.8412934,
10.3371109,
-108.48506266,
-37.15709465,
0.18867465
] | matpes-20240214_998945_43 | 0 | PBE | null | -5.39188 | [
0.4318621527,
0.4318621527
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 33,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.042651+00:00",
"license": null
} | 2 | [
"Y",
"Zr"
] | 2 | {
"Y": 1,
"Zr": 1
} | {
"Y": 1,
"Zr": 1
} | YZr | AB | Y-Zr | 54.988353 | 5.439564 | 27.494177 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1791080223,
0,
0
],
[
-0.5358393366,
3.0047663791,
0
],
[
1.8051883797,
-1.2000592911,
5.7564497233
... | -13.806902 | [
[
-0.25329198,
-0.25764811,
-0.33559215
],
[
0.25329198,
0.25764811,
0.33559215
]
] | [
-1.1186501,
19.93959866,
-20.14521276,
62.77335504,
45.27659448,
-23.6480096
] | matpes-20240214_971933_3 | 0 | PBE | null | -4.656338 | [
0.4931140506,
0.4931140506
] | null | null | {
"original_mp_id": "mp-971933",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 213,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.043201+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 28.237261 | 6.266461 | 14.118631 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0604784015,
0,
0
],
[
1.172370687,
2.5743434541,
0
],
[
-1.1136023348,
-1.2565889185,
2.7013376972
... | -13.455376 | [
[
0.27710246,
0.05440384,
-0.32751831
],
[
-0.27710246,
-0.05440384,
0.32751831
]
] | [
48.19449556,
3.49825805,
12.07565275,
-21.81964912,
17.07011286,
-11.30106765
] | matpes-20240214_998945_37 | 0 | PBE | null | -5.382965 | [
0.4324509157,
0.4324509157
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 291,
"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 14:40:01.043769+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 38.989072 | 13.10711 | 19.494536 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7548164883,
0,
0
],
[
-0.46471071,
2.7571734278,
0
],
[
0.1827747345,
0.1896838574,
5.1331758184
... | -13.972656 | [
[
-0.03551579,
-0.21418918,
0.26646946
],
[
0.03551579,
0.21418918,
-0.26646946
]
] | [
33.94267672,
39.21255459,
-35.89213072,
-42.2579378,
-35.92184626,
57.92894186
] | matpes-20240214_971875_52 | 0 | PBE | null | -4.564901 | [
0.343721325,
0.343721325
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.044559+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.305305 | 6.480342 | 13.652652 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0437928525,
0,
0
],
[
-0.0818757226,
3.0027477611,
0
],
[
0.0225051658,
0.0186251712,
2.9875355363
... | -13.98045 | [
[
-0.18406834,
0.20777721,
-0.3839004
],
[
0.18406834,
-0.20777721,
0.3839004
]
] | [
-6.84816029,
1.23745057,
0.48659887,
-5.00908015,
-3.01973003,
11.38531417
] | matpes-20240214_998945_31 | 0 | PBE | null | -5.645501 | [
0.4737425882,
0.4737425882
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 245,
"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 14:40:01.045112+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 28.449142 | 6.219791 | 14.224571 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8487953968,
0,
0
],
[
0.5065435499,
2.4066641491,
0
],
[
0.4430668166,
-0.6489089093,
4.1494680449
... | -13.265454 | [
[
0.21997064,
0.33262192,
0.08725857
],
[
-0.21997064,
-0.33262192,
-0.08725857
]
] | [
-63.40284284,
91.09176128,
-81.44967431,
51.39728247,
-80.97277529,
43.70311039
] | matpes-20240214_998945_28 | 0 | PBE | null | -5.288004 | [
0.4082137702,
0.4082137702
] | null | null | {
"original_mp_id": "mp-998945",
"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"
} | 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 14:40:01.045666+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 30.117882 | 5.875171 | 15.058941 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1420168587,
0,
0
],
[
-0.6011082195,
2.5445051473,
0
],
[
-2.3309915453,
-1.8176463131,
3.7671471008
... | -13.079278 | [
[
0.43373774,
-0.00947171,
-0.03933611
],
[
-0.43373774,
0.00947171,
0.03933611
]
] | [
-22.96150828,
-109.60394594,
-0.86719708,
67.96193436,
-59.76055294,
-58.33720055
] | matpes-20240214_998945_23 | 0 | PBE | null | -5.194916 | [
0.4356207869,
0.4356207869
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 191,
"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 14:40:01.046243+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 26.946214 | 6.5667 | 13.473107 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6212073184,
0,
0
],
[
-0.6354300657,
2.6173772565,
0
],
[
-0.6832885811,
0.2170830478,
3.9276253924
... | -13.648198 | [
[
-0.12374428,
0.01007052,
-0.10163168
],
[
0.12374428,
-0.01007052,
0.10163168
]
] | [
11.62551174,
41.38202145,
-15.87396759,
-8.82614555,
81.47280995,
14.12007925
] | matpes-20240214_998945_17 | 0 | PBE | null | -5.479375 | [
0.1604464415,
0.1604464415
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 161,
"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 14:40:01.046795+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 40.049585 | 12.760034 | 20.024792 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8118816159,
0,
0
],
[
-0.0209384794,
2.591398652,
0
],
[
0.5087333332,
0.0700912409,
5.4962535009
... | -13.638008 | [
[
-0.27895562,
0.71774782,
0.18799727
],
[
0.27895562,
-0.71774782,
-0.18799727
]
] | [
-58.46134903,
96.25387557,
-72.90669036,
-6.64508312,
-35.27910293,
-1.92334141
] | matpes-20240214_971875_41 | 0 | PBE | null | -4.397577 | [
0.7926671083,
0.7926671083
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 597,
"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 14:40:01.047353+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 27.324153 | 6.475872 | 13.662076 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9581074467,
0,
0
],
[
1.2810140758,
2.3218523208,
0
],
[
-0.0846842392,
-1.3050906461,
3.9783058551
... | -13.512278 | [
[
0.08039942,
0.10184109,
0.32018046
],
[
-0.08039942,
-0.10184109,
-0.32018046
]
] | [
21.81465891,
36.78212324,
32.14146883,
23.00264891,
-21.87376334,
5.01872868
] | matpes-20240214_998945_12 | 0 | PBE | null | -5.411416 | [
0.3454724321,
0.3454724321
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 148,
"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 14:40:01.047906+00:00",
"license": null
} | 2 | [
"Ni",
"Ti"
] | 2 | {
"Ti": 1,
"Ni": 1
} | {
"Ti": 1,
"Ni": 1
} | TiNi | AB | Ni-Ti | 29.814065 | 5.935041 | 14.907033 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0635597362,
0,
0
],
[
-0.8399129652,
2.4566521321,
0
],
[
0.3585565394,
0.6928726609,
3.9614226226
... | -13.180764 | [
[
-0.37479046,
-0.19705518,
-0.1847233
],
[
0.37479046,
0.19705518,
0.1847233
]
] | [
-32.89191606,
-68.07529101,
-27.39018799,
32.19682032,
-70.52555707,
-50.98153409
] | matpes-20240214_998945_9 | 0 | PBE | null | -5.245659 | [
0.4619754652,
0.4619754652
] | null | null | {
"original_mp_id": "mp-998945",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 133,
"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 14:40:01.048513+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 36.9531 | 13.829261 | 18.47655 | {
"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": [
[
2.8284105145,
0,
0
],
[
-0.5141003924,
2.6949909856,
0
],
[
-0.1135788496,
-0.1482114534,
4.8478716358
... | -13.970966 | [
[
0.04920065,
-0.06481479,
-0.04504908
],
[
-0.04920065,
0.06481479,
0.04504908
]
] | [
55.02758832,
101.92614464,
62.73890897,
41.35801921,
32.78813289,
64.21789884
] | matpes-20240214_971875_32 | 0 | PBE | null | -4.564056 | [
0.0930111852,
0.0930111852
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 487,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.049192+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 38.011538 | 13.444183 | 19.005769 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5795163995,
0,
0
],
[
0.0419647873,
2.5990161213,
0
],
[
-0.5310169678,
-0.2247115974,
5.6698056571
... | -13.446977 | [
[
0.22624071,
0.54589768,
-0.04898677
],
[
-0.22624071,
-0.54589768,
0.04898677
]
] | [
140.2026484,
154.90382683,
-73.31951377,
-8.47817731,
41.16294732,
-10.29064539
] | matpes-20240214_971875_26 | 0 | PBE | null | -4.302061 | [
0.5929492723,
0.5929492723
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 42,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.049752+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 42.365281 | 12.062568 | 21.182641 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7065236034,
0,
0
],
[
-0.8795473096,
2.5926156498,
0
],
[
-1.3044833999,
-0.0796372647,
6.0375415749
... | -13.16056 | [
[
-0.07503169,
0.18245987,
-0.06462915
],
[
0.07503169,
-0.18245987,
0.06462915
]
] | [
109.840207,
45.85205395,
-56.38688778,
-8.70243938,
62.55093288,
-81.24816136
] | matpes-20240214_971875_23 | 0 | PBE | null | -4.158853 | [
0.2076012661,
0.2076012661
] | [
13.835254,
13.164745
] | [
2.24611,
0.002213
] | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 328,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.042469,
-0.042469
] | {
"partial_charges": [
0.068431,
-0.068431
],
"bond_order_sums": [
6.51929,
3.038302
],
"spin_moments": [
2.262499,
-0.014176
],
"dipoles": [
[
-0.001377,
0.009545,
-0.00994
],
[
0.003214,
0.001387,
0.001388
]
],
"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 14:40:01.050311+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 38.078133 | 13.420671 | 19.039066 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7213203037,
0,
0
],
[
0.0396436679,
2.6808783409,
0
],
[
-1.2607237442,
0.5105811098,
5.2193794721
... | -13.669092 | [
[
-0.01951125,
0.53281805,
-0.33545982
],
[
0.01951125,
-0.53281805,
0.33545982
]
] | [
45.79906884,
12.76628465,
40.16611146,
-100.69710953,
19.3494971,
-19.87720208
] | matpes-20240214_971875_15 | 0 | PBE | null | -4.413119 | [
0.6299278166,
0.6299278166
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 190,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.050878+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 22.697681 | 4.526616 | 11.348841 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.21372504,
0,
0
],
[
-0.5427781193,
2.7441925636,
0
],
[
-1.6276006003,
-1.1048056507,
2.5737016148
... | -18.298391 | [
[
-0.25154028,
-0.78301238,
-0.44867486
],
[
0.25154028,
0.78301238,
0.44867486
]
] | [
-59.7092461,
54.2969785,
-51.03893397,
160.89271696,
-39.59836306,
-189.49053959
] | matpes-20240214_998908_25 | 0 | PBE | null | -6.383756 | [
0.9368511246,
0.9368511246
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 41,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.051447+00:00",
"license": null
} | 2 | [
"Ga",
"U"
] | 2 | {
"U": 1,
"Ga": 1
} | {
"U": 1,
"Ga": 1
} | UGa | AB | Ga-U | 39.346739 | 12.987965 | 19.673369 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5901594695,
0,
0
],
[
0.3353391097,
2.7772065215,
0
],
[
-0.3759813342,
0.349166505,
5.4698329428
... | -13.58552 | [
[
-0.46074378,
0.43404547,
-0.04089917
],
[
0.46074378,
-0.43404547,
0.04089917
]
] | [
123.72285119,
24.36602952,
-48.07909517,
-26.35473583,
51.89863531,
-53.60213919
] | matpes-20240214_971875_9 | 0 | PBE | null | -4.371333 | [
0.6343130481,
0.6343130481
] | null | null | {
"original_mp_id": "mp-971875",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 144,
"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 14:40:01.052003+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 23.782584 | 4.320123 | 11.891292 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1725862917,
0,
0
],
[
1.7520601179,
3.2322086843,
0
],
[
-1.3121554806,
0.1650205081,
2.3192427054
... | -17.25928 | [
[
-1.4611782,
-0.67037998,
0.57316507
],
[
1.4611782,
0.67037998,
-0.57316507
]
] | [
132.39485769,
-292.01641904,
228.68454991,
80.94381947,
-94.98714223,
-96.23757956
] | matpes-20240214_998908_22 | 0 | PBE | null | -5.8642 | [
1.7067422908,
1.7067422908
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 39,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.052556+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 20.105827 | 5.110145 | 10.052913 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8589921615,
0,
0
],
[
-0.134811343,
2.7665131488,
0
],
[
-1.5786738578,
0.6507976292,
2.5420040203
... | -18.626807 | [
[
-0.40363837,
-0.69338724,
-0.17562961
],
[
0.40363837,
0.69338724,
0.17562961
]
] | [
107.27082262,
105.65805597,
93.6999192,
86.5335997,
88.38645394,
93.3233144
] | matpes-20240214_998908_20 | 0 | PBE | null | -6.547964 | [
0.8213133131,
0.8213133131
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.053130+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 21.611682 | 4.754081 | 10.805841 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8501991959,
0,
0
],
[
0.9468384907,
2.9236859409,
0
],
[
-0.076231485,
1.6954899848,
2.5934784388
... | -18.775788 | [
[
-0.19063079,
0.3104507,
-0.64893715
],
[
0.19063079,
-0.3104507,
0.64893715
]
] | [
-5.7201248,
-91.81314639,
-157.95537999,
-90.00986337,
-43.7472645,
118.99132144
] | matpes-20240214_998908_17 | 0 | PBE | null | -6.622454 | [
0.7442037086,
0.7442037086
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"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 14:40:01.053694+00:00",
"license": null
} | 2 | [
"Gd",
"O"
] | 2 | {
"Gd": 1,
"O": 1
} | {
"Gd": 1,
"O": 1
} | GdO | AB | Gd-O | 32.312752 | 8.903216 | 16.156376 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2888124937,
0,
0
],
[
-0.459891253,
3.144215304,
0
],
[
-0.3876102606,
0.1095660402,
3.1248023993
... | -20.59255 | [
[
0.67461865,
-0.19353455,
1.04988952
],
[
-0.67461865,
0.19353455,
-1.04988952
]
] | [
-15.57042685,
104.38198109,
38.662762,
-3.86979087,
26.75445487,
-76.27428183
] | matpes-20240214_7870_32 | 0 | PBE | null | -5.465121 | [
1.2628673522,
1.2628673522
] | null | null | {
"original_mp_id": "mp-7870",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 950,
"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 14:40:01.055738+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 570.049236 | 0.293327 | 285.024618 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6040793801,
0,
0
],
[
-0.1686935261,
65.3910126701,
0
],
[
0.7958902066,
-0.5639520796,
2.4187999826
... | -7.444404 | [
[
-0.21804638,
0.54729724,
0.20413379
],
[
0.21804638,
-0.54729724,
-0.20413379
]
] | [
6.77355009,
1.97360693,
0.12548089,
0.78231798,
-0.39419169,
-0.78492885
] | matpes-20240214_971648_34 | 0 | PBE | null | -2.679332 | [
0.6234974715,
0.6234974715
] | null | null | {
"original_mp_id": "mp-971648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 997,
"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 14:40:01.056292+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 22.411463 | 4.584426 | 11.205731 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8147585442,
0,
0
],
[
-0.1663921413,
2.9425693747,
0
],
[
0.3944938639,
-0.4406650373,
2.7058414811
... | -17.619009 | [
[
1.19313348,
0.27541761,
-0.28359798
],
[
-1.19313348,
-0.27541761,
0.28359798
]
] | [
-177.62244202,
-240.79629802,
-73.71992242,
-232.60546846,
-5.50632182,
53.46648073
] | matpes-20240214_998908_12 | 0 | PBE | null | -6.044065 | [
1.2569209105,
1.2569209105
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 212,
"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 14:40:01.056843+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 34.111749 | 4.901857 | 17.055874 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0860656223,
0,
0
],
[
2.5231832302,
4.7838083066,
0
],
[
-1.4177513266,
-2.0314912283,
1.402000774
... | -7.456656 | [
[
-0.34174457,
-0.19925251,
-0.27702954
],
[
0.34174457,
0.19925251,
0.27702954
]
] | [
93.0000014,
18.61476891,
-32.89984926,
9.55813285,
54.07500188,
-44.91322122
] | matpes-20240214_971648_30 | 0 | PBE | null | -2.685458 | [
0.4829454212,
0.4829454212
] | null | null | {
"original_mp_id": "mp-971648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.057394+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 23.354338 | 4.399341 | 11.677169 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1063856695,
0,
0
],
[
1.0075356684,
2.8939870902,
0
],
[
-1.7058775725,
1.493983339,
2.5978591805
... | -18.522161 | [
[
-0.68362476,
-0.32141076,
-0.07016753
],
[
0.68362476,
0.32141076,
0.07016753
]
] | [
0.6480216,
24.08906012,
67.91689757,
-162.48131902,
22.37336592,
16.71828795
] | matpes-20240214_998908_7 | 0 | PBE | null | -6.495641 | [
0.7586640702,
0.7586640702
] | null | null | {
"original_mp_id": "mp-998908",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 155,
"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 14:40:01.057962+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 39.563143 | 4.226431 | 19.781572 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.2520650192,
0,
0
],
[
0.5574599116,
4.7860917168,
0
],
[
-0.8289974712,
-1.5526948058,
1.5739092046
... | -7.450219 | [
[
0.30172051,
-0.5331979,
-0.1833696
],
[
-0.30172051,
0.5331979,
0.1833696
]
] | [
14.28634693,
55.95442328,
37.24487612,
-35.05967838,
-59.13191259,
-6.98236992
] | matpes-20240214_971648_24 | 0 | PBE | null | -2.68224 | [
0.6394995519,
0.6394995519
] | null | null | {
"original_mp_id": "mp-971648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.058534+00:00",
"license": null
} | 2 | [
"Gd",
"O"
] | 2 | {
"Gd": 1,
"O": 1
} | {
"Gd": 1,
"O": 1
} | GdO | AB | Gd-O | 37.578459 | 7.655646 | 18.789229 | {
"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": [
[
3.2763734616,
0,
0
],
[
-0.5581633552,
3.5933712993,
0
],
[
-0.1714842646,
0.5756876129,
3.1918573366
... | -21.56493 | [
[
0.43301972,
-0.05253269,
0.05705471
],
[
-0.43301972,
0.05253269,
-0.05705471
]
] | [
70.30053884,
32.18191302,
78.40769462,
12.22009806,
56.33428134,
9.85578763
] | matpes-20240214_7870_18 | 0 | PBE | null | -5.951311 | [
0.4399102197,
0.4399102197
] | null | null | {
"original_mp_id": "mp-7870",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 401,
"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 14:40:01.059094+00:00",
"license": null
} | 2 | [
"N",
"Ti"
] | 2 | {
"Ti": 1,
"N": 1
} | {
"Ti": 1,
"N": 1
} | TiN | AB | N-Ti | 25.634565 | 4.008014 | 12.817282 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3602795289,
0,
0
],
[
1.4790793786,
2.7158177429,
0
],
[
-1.5811083466,
-0.4969976643,
2.8089882403
... | -18.682221 | [
[
-0.87105008,
0.13148173,
0.34777865
],
[
0.87105008,
-0.13148173,
-0.34777865
]
] | [
-132.20601472,
-37.52451597,
-156.19891801,
-67.48235946,
13.87363599,
41.46201066
] | matpes-20240214_998903_4 | 0 | PBE | null | -6.575671 | [
0.947082719,
0.947082719
] | null | null | {
"original_mp_id": "mp-998903",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 669,
"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 14:40:01.059648+00:00",
"license": null
} | 2 | [
"Gd",
"O"
] | 2 | {
"Gd": 1,
"O": 1
} | {
"Gd": 1,
"O": 1
} | GdO | AB | Gd-O | 38.362174 | 7.499246 | 19.181087 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6098256945,
0,
0
],
[
1.7101881589,
3.1977839502,
0
],
[
1.8535533946,
1.175137287,
3.3232871018
... | -21.891677 | [
[
0.32379068,
-0.20189812,
-0.26716123
],
[
-0.32379068,
0.20189812,
0.26716123
]
] | [
49.1542538,
48.86468509,
-20.93141139,
-9.63633662,
-4.70924246,
16.3537046
] | matpes-20240214_7870_15 | 0 | PBE | null | -6.114685 | [
0.4658093796,
0.4658093796
] | null | null | {
"original_mp_id": "mp-7870",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.060199+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 115.746795 | 1.444627 | 57.873397 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.8176127912,
0,
0
],
[
-2.9148478456,
11.1366393962,
0
],
[
1.1459820419,
-0.9641661589,
1.7865287258
... | -6.822491 | [
[
0.60205046,
0.49287747,
-0.3644625
],
[
-0.60205046,
-0.49287747,
0.3644625
]
] | [
17.90646466,
13.2385874,
29.93701221,
-18.64552874,
21.70350075,
-7.70078127
] | matpes-20240214_971648_15 | 0 | PBE | null | -2.368376 | [
0.8592007162,
0.8592007162
] | null | null | {
"original_mp_id": "mp-971648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 321,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.060764+00:00",
"license": null
} | 2 | [
"C",
"Th"
] | 2 | {
"Th": 1,
"C": 1
} | {
"Th": 1,
"C": 1
} | ThC | AB | C-Th | 33.862251 | 11.967677 | 16.931126 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.296016927,
0,
0
],
[
-0.3632786723,
3.2112229317,
0
],
[
-0.7406638523,
0.0401634257,
3.1993071626
... | -16.100617 | [
[
-0.02497841,
0.33455986,
-0.58265449
],
[
0.02497841,
-0.33455986,
0.58265449
]
] | [
59.19392779,
102.12571172,
69.77672655,
5.29613866,
18.12101089,
-59.49163982
] | matpes-20240214_998901_6 | 0 | PBE | null | -6.896804 | [
0.6723395538,
0.6723395538
] | null | null | {
"original_mp_id": "mp-998901",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 6,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.061326+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 91.987165 | 1.817763 | 45.993583 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.6786961482,
0,
0
],
[
-2.1664924784,
11.6910597742,
0
],
[
1.4018021344,
-1.3663122438,
1.3855580413
... | -7.044242 | [
[
-0.14067038,
-0.28814723,
-0.20983163
],
[
0.14067038,
0.28814723,
0.20983163
]
] | [
-9.66347068,
-12.68062285,
-9.94903545,
1.51251241,
15.6672068,
-20.6575545
] | matpes-20240214_971648_12 | 0 | PBE | null | -2.479251 | [
0.3832052908,
0.3832052908
] | null | null | {
"original_mp_id": "mp-971648",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 290,
"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 14:40:01.063188+00:00",
"license": null
} | 2 | [
"C",
"Th"
] | 2 | {
"Th": 1,
"C": 1
} | {
"Th": 1,
"C": 1
} | ThC | AB | C-Th | 32.552971 | 12.449017 | 16.276486 | {
"crystal_system": "Cubic",
"symbol": "Pm-3m",
"number": 221,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.192985,
0,
0
],
[
0,
3.192985,
0
],
[
0,
0,
3.192985
]
],
"pbc": [
true,
tr... | -15.917364 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
2.96885025,
2.96885025,
2.96885025,
0,
0,
0
] | matpes-20240214_998901_0 | 0 | PBE | null | -6.805177 | [
0,
0
] | null | null | {
"original_mp_id": "mp-998901",
"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"
} | 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 14:40:01.063759+00:00",
"license": null
} | 2 | [
"Gd",
"O"
] | 2 | {
"Gd": 1,
"O": 1
} | {
"Gd": 1,
"O": 1
} | GdO | AB | Gd-O | 38.357788 | 7.500104 | 19.178894 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8343501054,
0,
0
],
[
-1.7932831404,
3.6009629805,
0
],
[
2.2348433159,
-0.8867130364,
2.7780696582
... | -21.638831 | [
[
-0.07501194,
-0.16710558,
-0.41305071
],
[
0.07501194,
0.16710558,
0.41305071
]
] | [
14.11507018,
-83.98873454,
135.10206496,
-42.12392594,
-36.06119955,
-0.3600708
] | matpes-20240214_7870_9 | 0 | PBE | null | -5.988262 | [
0.4518428433,
0.4518428433
] | null | null | {
"original_mp_id": "mp-7870",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.064320+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 34.52099 | 4.843746 | 17.260495 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.0228051537,
0,
0
],
[
2.0256661585,
5.2714941838,
0
],
[
-1.7686842241,
-1.9351241402,
1.0873032834
... | -7.425115 | [
[
0.29284686,
0.28270671,
0.3810636
],
[
-0.29284686,
-0.28270671,
-0.3810636
]
] | [
53.22771485,
34.40178056,
25.259197,
-24.78746587,
51.68715024,
46.70184433
] | matpes-20240214_971648_10 | 0 | PBE | null | -2.669688 | [
0.5575767521,
0.5575767521
] | null | null | {
"original_mp_id": "mp-971648",
"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"
} | 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 14:40:01.064877+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 36.173596 | 11.6611 | 18.086798 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0935973245,
0,
0
],
[
-1.185246664,
6.9537101544,
0
],
[
0.9209938775,
-1.8037143461,
1.6815559128
... | -18.307977 | [
[
-0.32569092,
0.01816052,
-0.8320739
],
[
0.32569092,
-0.01816052,
0.8320739
]
] | [
136.02440527,
117.69724769,
153.77353597,
-149.33848806,
99.16583552,
-69.32421187
] | matpes-20240214_7830_28 | 0 | PBE | null | -6.058379 | [
0.8937289046,
0.8937289046
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 990,
"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 14:40:01.065453+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 32.643072 | 12.922311 | 16.321536 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5352747865,
0,
0
],
[
1.7836486001,
4.6660062049,
0
],
[
-1.1292493781,
-1.5215771512,
1.9788940366
... | -19.224767 | [
[
0.17330733,
0.98345711,
0.36904758
],
[
-0.17330733,
-0.98345711,
-0.36904758
]
] | [
42.29628764,
166.34768296,
259.55647538,
-24.72051243,
-91.89921921,
48.92128945
] | matpes-20240214_7830_25 | 0 | PBE | null | -6.516774 | [
1.0646217329,
1.0646217329
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 983,
"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 14:40:01.066000+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 77.057127 | 2.16996 | 38.528563 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.3419325607,
0,
0
],
[
-0.9200529422,
3.7800873088,
0
],
[
0.7458352276,
-0.0134686643,
8.704355021
... | -6.878453 | [
[
0.1077242,
0.73633629,
-0.4315534
],
[
-0.1077242,
-0.73633629,
0.4315534
]
] | [
84.54124612,
-6.72038701,
16.86399167,
-28.91725317,
-4.22075516,
0.03149907
] | matpes-20240214_971631_33 | 0 | PBE | null | -2.396357 | [
0.8602522725,
0.8602522725
] | null | null | {
"original_mp_id": "mp-971631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 94,
"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 14:40:01.066577+00:00",
"license": null
} | 2 | [
"N",
"Tc"
] | 2 | {
"Tc": 1,
"N": 1
} | {
"Tc": 1,
"N": 1
} | TcN | AB | N-Tc | 142.378454 | 1.306318 | 71.189227 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5804133569,
0,
0
],
[
0.5411406164,
2.4940136976,
0
],
[
-1.0782186511,
-2.0174878046,
22.1236182508
... | -16.094548 | [
[
-0.41602123,
0.80490824,
0.69141377
],
[
0.41602123,
-0.80490824,
-0.69141377
]
] | [
43.70224657,
32.01319587,
-9.31783052,
-10.11830807,
5.23902342,
34.11182793
] | matpes-20240214_998900_10 | 0 | PBE | null | -4.783047 | [
1.1397385402,
1.1397385402
] | null | null | {
"original_mp_id": "mp-998900",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 350,
"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 14:40:01.067134+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 38.402582 | 4.354158 | 19.201291 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.7276795886,
0,
0
],
[
-2.3335694668,
5.5543505896,
0
],
[
-1.74089068,
-2.3487383592,
1.2071143822
... | -7.440613 | [
[
-0.45426526,
0.57631523,
-0.02728687
],
[
0.45426526,
-0.57631523,
0.02728687
]
] | [
-18.89080698,
-26.92010783,
9.20063788,
24.12867925,
35.94274382,
-51.56542467
] | matpes-20240214_971648_3 | 0 | PBE | null | -2.677437 | [
0.7343301329,
0.7343301329
] | null | null | {
"original_mp_id": "mp-971648",
"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"
} | 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 14:40:01.067836+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 67.241131 | 2.486735 | 33.620566 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.2679772348,
0,
0
],
[
1.2160197664,
3.9034925544,
0
],
[
-0.7979082504,
0.5107710864,
7.5952655936
... | -6.913999 | [
[
0.02166664,
0.51458666,
-0.09590893
],
[
-0.02166664,
-0.51458666,
0.09590893
]
] | [
112.51455382,
-12.09331387,
2.45493023,
-23.88826134,
-0.99484097,
3.28783819
] | matpes-20240214_971631_28 | 0 | PBE | null | -2.41413 | [
0.5238963607,
0.5238963607
] | null | null | {
"original_mp_id": "mp-971631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 69,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.068390+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 31.303073 | 13.47548 | 15.651536 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7345620671,
0,
0
],
[
-2.0522688722,
3.3152326133,
0
],
[
-1.2486351889,
-0.1714684873,
2.5283272355
... | -19.545339 | [
[
0.07687847,
-0.57776805,
0.13330544
],
[
-0.07687847,
0.57776805,
-0.13330544
]
] | [
180.86417379,
14.48087461,
218.66085992,
-57.37944355,
-56.38812817,
18.29319898
] | matpes-20240214_7830_16 | 0 | PBE | null | -6.67706 | [
0.5979101597,
0.5979101597
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 654,
"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 14:40:01.068948+00:00",
"license": null
} | 2 | [
"N",
"Tc"
] | 2 | {
"Tc": 1,
"N": 1
} | {
"Tc": 1,
"N": 1
} | TcN | AB | N-Tc | 69.769778 | 2.665789 | 34.884889 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6987792701,
0,
0
],
[
-1.0147659606,
2.3833456611,
0
],
[
0.5025460201,
-1.2962457735,
10.8470824465
... | -16.746613 | [
[
-0.63398188,
-0.08324066,
-0.06597575
],
[
0.63398188,
0.08324066,
0.06597575
]
] | [
59.83826896,
34.66194678,
0.6209823,
2.17973971,
16.64126245,
-47.74822619
] | matpes-20240214_998900_2 | 0 | PBE | null | -5.10908 | [
0.6428178834,
0.6428178834
] | null | null | {
"original_mp_id": "mp-998900",
"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"
} | 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 14:40:01.069501+00:00",
"license": null
} | 2 | [
"N",
"Tc"
] | 2 | {
"Tc": 1,
"N": 1
} | {
"Tc": 1,
"N": 1
} | TcN | AB | N-Tc | 67.427246 | 2.758403 | 33.713623 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7083823942,
0,
0
],
[
-1.046936546,
2.3543792389,
0
],
[
0.9148250102,
-1.3206378227,
10.5742364618
... | -16.765229 | [
[
-0.26125378,
0.06026073,
0.78583484
],
[
0.26125378,
-0.06026073,
-0.78583484
]
] | [
26.37405567,
27.43250222,
-23.99928037,
-1.7374071,
7.50788131,
-46.21659982
] | matpes-20240214_998900_0 | 0 | PBE | null | -5.118388 | [
0.8303139701,
0.8303139701
] | null | null | {
"original_mp_id": "mp-998900",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.070047+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 56.864791 | 2.9405 | 28.432395 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.327410015,
0,
0
],
[
0.759168169,
3.5199459451,
0
],
[
0.047650267,
0.6723824126,
6.9411998857
... | -7.266852 | [
[
0.02532078,
0.16827903,
0.62504589
],
[
-0.02532078,
-0.16827903,
-0.62504589
]
] | [
129.93003835,
-15.6933179,
-35.34544748,
-8.72538854,
-1.32164564,
15.81460986
] | matpes-20240214_971631_19 | 0 | PBE | null | -2.590556 | [
0.6477972973,
0.6477972973
] | null | null | {
"original_mp_id": "mp-971631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.070595+00:00",
"license": null
} | 2 | [
"N",
"Y"
] | 2 | {
"Y": 1,
"N": 1
} | {
"Y": 1,
"N": 1
} | YN | AB | N-Y | 31.172674 | 5.482055 | 15.586337 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4081831393,
0,
0
],
[
-0.5418020755,
2.9682507773,
0
],
[
-1.6668715047,
-0.2068377193,
3.0814174663
... | -17.204137 | [
[
-0.65332435,
-0.26891345,
-0.0094458
],
[
0.65332435,
0.26891345,
0.0094458
]
] | [
-22.50058552,
146.19272499,
-139.86488681,
-44.97933923,
1.4853043,
-89.71548798
] | matpes-20240214_998899_1 | 0.7229 | PBE | null | -5.910892 | [
0.7065666091,
0.7065666091
] | null | null | {
"original_mp_id": "mp-998899",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 487,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.071157+00:00",
"license": null
} | 2 | [
"Sb",
"Y"
] | 2 | {
"Y": 1,
"Sb": 1
} | {
"Y": 1,
"Sb": 1
} | YSb | AB | Sb-Y | 57.146394 | 6.121451 | 28.573197 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6156761054,
0,
0
],
[
0.9114743426,
3.6885859495,
0
],
[
1.218811824,
1.5948158385,
3.3565536702
... | -12.10361 | [
[
0.45657486,
0.076238,
-0.39245388
],
[
-0.45657486,
-0.076238,
0.39245388
]
] | [
-16.90367271,
25.52596512,
61.78125137,
-34.4767719,
-22.19467295,
68.30273058
] | matpes-20240214_998897_22 | 0 | PBE | null | -4.208304 | [
0.6068713895,
0.6068713895
] | null | null | {
"original_mp_id": "mp-998897",
"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"
} | 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 14:40:01.071719+00:00",
"license": null
} | 2 | [
"Ga",
"P"
] | 2 | {
"Ga": 1,
"P": 1
} | {
"Ga": 1,
"P": 1
} | GaP | AB | Ga-P | 38.456615 | 4.34804 | 19.228308 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.4489578031,
0,
0
],
[
1.1399743846,
3.3646850328,
0
],
[
1.3607020711,
-0.091574541,
4.667081036
... | -7.306342 | [
[
-0.02271237,
-0.38100026,
0.26012198
],
[
0.02271237,
0.38100026,
-0.26012198
]
] | [
19.00477866,
0.8800956,
51.72348379,
-5.47778946,
-12.80189989,
-4.79273938
] | matpes-20240214_971631_12 | 0 | PBE | null | -2.610301 | [
0.4618879673,
0.4618879673
] | null | null | {
"original_mp_id": "mp-971631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 13,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:01.072269+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 25.158919 | 16.766378 | 12.579459 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0666979395,
0,
0
],
[
0.0079785034,
2.7754027024,
0
],
[
0.2047268658,
-0.3213431992,
2.955935572
... | -18.519211 | [
[
0.81801031,
-0.58602191,
-0.22592417
],
[
-0.81801031,
0.58602191,
0.22592417
]
] | [
295.39690398,
415.8121859,
295.09176694,
-62.14598166,
7.28528031,
-91.87432951
] | matpes-20240214_7830_6 | 0 | PBE | null | -6.163996 | [
1.0313119203,
1.0313119203
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 383,
"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 14:40:01.072813+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 34.789056 | 12.125191 | 17.394528 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6446699126,
0,
0
],
[
0.921118921,
3.1339963765,
0
],
[
-1.6661899905,
-0.2530258806,
3.0456917855
... | -19.646257 | [
[
-0.15004345,
0.10651194,
-0.33115542
],
[
0.15004345,
-0.10651194,
0.33115542
]
] | [
56.83342527,
-27.23410989,
58.03930358,
-13.32750183,
3.834503,
60.08763966
] | matpes-20240214_7830_8 | 0 | PBE | null | -6.727519 | [
0.3788426355,
0.3788426355
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 438,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.073365+00:00",
"license": null
} | 2 | [
"Sb",
"Y"
] | 2 | {
"Y": 1,
"Sb": 1
} | {
"Y": 1,
"Sb": 1
} | YSb | AB | Sb-Y | 64.226941 | 5.446606 | 32.113471 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9572490264,
0,
0
],
[
1.3579291772,
3.6336722064,
0
],
[
0.0684616589,
0.928355239,
4.4666107838
... | -11.944963 | [
[
-0.3679272,
0.07824348,
0.12625218
],
[
0.3679272,
-0.07824348,
-0.12625218
]
] | [
12.44606503,
-22.65765202,
-78.2364232,
-23.5687981,
9.47356575,
11.08888338
] | matpes-20240214_998897_13 | 0 | PBE | null | -4.12898 | [
0.3967771158,
0.3967771158
] | null | null | {
"original_mp_id": "mp-998897",
"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"
} | 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 14:40:01.073942+00:00",
"license": null
} | 2 | [
"Sb",
"Y"
] | 2 | {
"Y": 1,
"Sb": 1
} | {
"Y": 1,
"Sb": 1
} | YSb | AB | Sb-Y | 60.462989 | 5.78567 | 30.231495 | {
"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": [
[
4.0062150498,
0,
0
],
[
-0.8429341665,
4.0663383697,
0
],
[
-1.593364766,
0.6956347198,
3.7115203242
... | -12.184251 | [
[
-0.74866514,
-0.65051308,
0.71816049
],
[
0.74866514,
0.65051308,
-0.71816049
]
] | [
46.9564872,
-3.66042486,
14.59683614,
-31.52566979,
-16.30566896,
25.8691648
] | matpes-20240214_998897_12 | 0 | PBE | null | -4.248624 | [
1.2245085743,
1.2245085743
] | null | null | {
"original_mp_id": "mp-998897",
"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 14:40:01.074502+00:00",
"license": null
} | 2 | [
"O",
"U"
] | 2 | {
"U": 1,
"O": 1
} | {
"U": 1,
"O": 1
} | UO | AB | O-U | 30.516437 | 13.822844 | 15.258218 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8253973683,
0,
0
],
[
-2.2501557608,
3.48124744,
0
],
[
-1.3560156633,
0.0410400996,
2.2915132669
... | -19.013994 | [
[
0.15498754,
-0.42232447,
-0.15646852
],
[
-0.15498754,
0.42232447,
0.15646852
]
] | [
114.60763892,
53.67391276,
351.29096851,
-22.5008784,
-129.7786474,
87.76775051
] | matpes-20240214_7830_4 | 0 | PBE | null | -6.411387 | [
0.4762997935,
0.4762997935
] | null | null | {
"original_mp_id": "mp-7830",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 266,
"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 14:40:01.077773+00:00",
"license": null
} | 2 | [
"Sb",
"Y"
] | 2 | {
"Y": 1,
"Sb": 1
} | {
"Y": 1,
"Sb": 1
} | YSb | AB | Sb-Y | 60.075913 | 5.822947 | 30.037956 | {
"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": [
[
3.9589867364,
0,
0
],
[
2.0189471975,
3.5096426436,
0
],
[
0.0873988457,
-0.3855612423,
4.3236788846
... | -12.141816 | [
[
-0.08778494,
0.0409807,
0.26030215
],
[
0.08778494,
-0.0409807,
-0.26030215
]
] | [
38.62799134,
21.71311163,
-67.32610407,
24.0064117,
-5.74615434,
0.09446244
] | matpes-20240214_998897_7 | 0 | PBE | null | -4.227407 | [
0.277745968,
0.277745968
] | null | null | {
"original_mp_id": "mp-998897",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
End of preview. Expand in Data Studio
Dataset Summary
Potential energy surface datasets with near-complete coverage of the periodic table are used to train foundation potentials (FPs), i.e., machine learning interatomic potentials (MLIPs) with near-complete coverage of the periodic table. MatPES is an initiative by the Materialyze Lab and the Materials Project to address critical deficiencies in such PES datasets for materials.
- Accuracy. MatPES is computed using static DFT calculations with stringent converegence criteria.
Please refer to the
MatPESStaticSetin [pymatgen] for details. - Comprehensiveness. MatPES structures are sampled using a 2-stage version of DImensionality-Reduced Encoded Clusters with sTratified DIRECT sampling from a greatly expanded configuration of MD structures.
- Quality. MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA functional with improved description across diverse bonding and chemistries.
The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations. This dataset is much smaller than other PES datasets in the literature and yet achieves comparable or, in some cases, improved performance and reliability on trained FPs.
MatPES is part of the MatML ecosystem, which includes the MatGL (Materials Graph Library) and maml (MAterials Machine Learning) packages, the MatPES (Materials Potential Energy Surface) dataset, and the MatCalc (Materials Calculator).
- Downloads last month
- 60
Homepage:
matpes.ai
Paper:
A Foundational Potential Energy Surface Dataset for Materials
Leaderboard:
MatCalc-Benchmark
Point of Contact:
Materialyze
Number of rows:
2,462,253
Total file size:
7.84 GB
Models trained or fine-tuned on Materialyze/matpes