builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.481698+00:00",
"license": null
} | 7 | [
"F",
"N",
"Zn"
] | 3 | {
"Zn": 1,
"N": 2,
"F": 4
} | {
"Zn": 1,
"N": 2,
"F": 4
} | Zn(NF2)2 | AB2C4 | F-N-Zn | 373.556114 | 0.753091 | 53.365159 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4444695613,
0,
0
],
[
-2.9556204853,
2.8643732702,
0
],
[
-1.698675983,
-0.2708486959,
17.51832093
... | -28.642608 | [
[
1.28294643,
-0.76471849,
-0.22193058
],
[
-0.85764774,
1.05290044,
6.94652066
],
[
0.49786181,
-1.09977089,
-5.38258196
],
[
-1.83467131,
0.89786222,
0.7614854
],
[
0.14287867,
0.56201745,
-1.08704812
],
[
0.59287311,
-0.40626... | [
14.71191566,
13.05667679,
-36.85033975,
-1.30732627,
4.2125063,
-2.99205488
] | matpes-20240214_1025221_8 | 0.3109 | PBE | null | -2.946961 | [
1.5099665869,
7.0780158422,
5.5162986638,
2.1799163737,
1.2320517618,
0.7439103654,
0.8770516201
] | [
10.615983,
4.61519,
4.746262,
7.715547,
7.10927,
7.543135,
7.654614
] | [
0.000017,
-0.000039,
0.000016,
0.000019,
-0.000091,
-0.000014,
-0.00012
] | {
"original_mp_id": "mp-1025221",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 396,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.6326,
0.155843,
0.153473,
-0.381604,
0.117282,
-0.280027,
-0.397566
] | {
"partial_charges": [
1.014184,
0.147661,
0.304459,
-0.580017,
0.096308,
-0.444362,
-0.538232
],
"bond_order_sums": [
2.366444,
2.211964,
3.513989,
1.160396,
1.361862,
1.098044,
0.890049
],
"spin_moments": [
-0.000001,
-0.000073,
0.000027,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:20.888350+00:00",
"license": null
} | 36 | [
"I",
"K",
"O"
] | 3 | {
"K": 4,
"I": 8,
"O": 24
} | {
"K": 1,
"I": 2,
"O": 6
} | K(IO3)2 | AB2C6 | I-K-O | 656.12566 | 3.936988 | 18.225713 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.567687,
0,
0
],
[
0,
8.801808,
0
],
[
0,
4.151953,
9.850357
]
],
"pbc": [
true,
... | -153.186512 | [
[
-0.00506788,
0.00145338,
-0.00039009
],
[
-0.00506788,
-0.00145338,
0.00039009
],
[
0.00506788,
-0.00145338,
0.00039009
],
[
0.00506788,
0.00145338,
-0.00039009
],
[
0.02215366,
0.02260657,
0.04098518
],
[
0.02215366,
-0.02260... | [
-2.94177518,
-1.94382269,
-4.06292758,
0.81947189,
0,
0
] | mp-1199086 | 0 | PBE | -0.498772 | -3.162193 | [
0.0052865765,
0.0052865765,
0.0052865765,
0.0052865765,
0.0517844247,
0.0517844247,
0.0517844247,
0.0517844247,
0.0695334522,
0.0695334522,
0.0695334522,
0.0695334522,
0.0384270807,
0.0384270807,
0.0384270807,
0.0384270807,
0.0211557866,
0.0211557866,
0.0211557866,
0.0211557866... | [
8.117371,
8.117371,
8.117371,
8.117371,
4.608893,
4.608893,
4.608893,
4.608893,
4.565866,
4.565866,
4.565866,
4.565866,
6.987313,
6.987313,
6.987299,
6.987299,
6.988479,
6.988479,
6.988479,
6.988479,
6.887851,
6.887851,
6.888097,
6.888097,
7.019697,
7.019697,
7.01... | [
0.000017,
0.000017,
0.000017,
0.000017,
-0.000053,
-0.000053,
-0.000053,
-0.000053,
0.000131,
0.000131,
0.000131,
0.000131,
-0.00001,
-0.00001,
-0.00001,
-0.00001,
-0.000013,
-0.000013,
-0.000013,
-0.000013,
0.000024,
0.000024,
0.000024,
0.000024,
-0.000046,
-0.0000... | {
"original_mp_id": "mp-1199086",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.665896,
0.665896,
0.665896,
0.665896,
1.029437,
1.029437,
1.029437,
1.029437,
1.010901,
1.010901,
1.010902,
1.010902,
-0.488181,
-0.488181,
-0.488181,
-0.488181,
-0.426115,
-0.426115,
-0.426115,
-0.426115,
-0.458816,
-0.458816,
-0.458817,
-0.458817,
-0.49886,
-0.4... | {
"partial_charges": [
0.87156,
0.87156,
0.87156,
0.87156,
1.476813,
1.476813,
1.476813,
1.476813,
1.497497,
1.497497,
1.497498,
1.497497,
-0.686108,
-0.686108,
-0.686108,
-0.686108,
-0.65529,
-0.65529,
-0.65529,
-0.65529,
-0.594185,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:41.883135+00:00",
"license": null
} | 6 | [
"Co",
"Fe",
"Th"
] | 3 | {
"Th": 1,
"Fe": 3,
"Co": 2
} | {
"Th": 1,
"Fe": 3,
"Co": 2
} | ThFe3Co2 | AB2C3 | Co-Fe-Th | 105.166278 | 8.17019 | 17.527713 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.9430198687,
0,
0
],
[
-0.751365439,
3.473343161,
0
],
[
1.8546739828,
-1.0184752274,
4.3609429238
... | -43.163933 | [
[
0.43581542,
-0.59027784,
-0.12627687
],
[
-0.48419058,
-0.36133539,
-0.60790047
],
[
-0.5869575,
0.02984686,
0.2219181
],
[
0.1773104,
0.05532889,
0.23712576
],
[
0.11402458,
0.30147155,
0.5156965
],
[
0.34399769,
0.56496594,
... | [
20.35340914,
-18.76266998,
-86.91312532,
12.16634038,
17.98486859,
-78.3934966
] | matpes-20240214_1217368_0 | 0 | PBE | null | -4.811658 | [
0.7445192117,
0.8570570362,
0.6282177847,
0.3012123671,
0.6081361529,
0.7038405259
] | [
10.664093,
14.119589,
14.017835,
14.12576,
9.680187,
9.392535
] | [
-0.396751,
2.34942,
2.692124,
2.294914,
0.684486,
1.405408
] | {
"original_mp_id": "mp-1217368",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 104,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.167743,
-0.040235,
0.029546,
-0.032404,
-0.104084,
-0.020567
] | {
"partial_charges": [
0.973497,
-0.076943,
-0.079235,
-0.075566,
-0.534717,
-0.207035
],
"bond_order_sums": [
4.36056,
4.073223,
3.437737,
4.077111,
4.306882,
3.809119
],
"spin_moments": [
-0.513135,
2.043715,
2.312365,
1.989309,
1.080582,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.771679+00:00",
"license": null
} | 4 | [
"Ca",
"Cd",
"Sr"
] | 3 | {
"Sr": 1,
"Ca": 1,
"Cd": 2
} | {
"Sr": 1,
"Ca": 1,
"Cd": 2
} | SrCaCd2 | ABC2 | Ca-Cd-Sr | 137.011856 | 4.272428 | 34.252964 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.5006784918,
0,
0
],
[
-1.4601296376,
6.4460956187,
0
],
[
-2.5344241517,
1.1159611825,
3.2696609262
... | -6.119456 | [
[
-0.36702951,
0.02595575,
-0.09289097
],
[
-0.1511294,
-0.14176254,
0.25294736
],
[
0.15515789,
0.01173646,
-0.10143766
],
[
0.36300102,
0.10407034,
-0.05861873
]
] | [
3.67765123,
-7.16977315,
-17.43697377,
-8.78944709,
-5.2739036,
0.81802134
] | matpes-20240214_1097195_1 | 0 | PBE | null | -1.509442 | [
0.3794905723,
0.3269848318,
0.1857452939,
0.3821472644
] | [
8.832865,
8.810074,
13.176909,
13.180153
] | [
0.000905,
0.000778,
0.002126,
0.002028
] | {
"original_mp_id": "mp-1097195",
"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"
} | [
-0.010076,
-0.007688,
0.010987,
0.006776
] | {
"partial_charges": [
0.753829,
0.653587,
-0.691772,
-0.715644
],
"bond_order_sums": [
1.948832,
1.770752,
2.604794,
2.625876
],
"spin_moments": [
0.00141,
0.001235,
0.001646,
0.001546
],
"dipoles": [
[
0.010122,
0.243638,
-0.106763
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.576402+00:00",
"license": null
} | 4 | [
"Cd",
"In",
"La"
] | 3 | {
"La": 1,
"Cd": 2,
"In": 1
} | {
"La": 1,
"Cd": 2,
"In": 1
} | LaCd2In | ABC2 | Cd-In-La | 243.074688 | 3.269133 | 60.768672 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.7175960154,
0,
0
],
[
-0.4617511547,
7.6890549495,
0
],
[
1.7500138566,
-0.4838430257,
3.6263526351
... | -6.21332 | [
[
-0.49452942,
-0.52990291,
-0.36274574
],
[
0.26288487,
-0.08636121,
0.21805755
],
[
-0.03706655,
0.36305608,
0.40180547
],
[
0.26871109,
0.25320804,
-0.25711728
]
] | [
-10.20853582,
-7.21555204,
-26.47208284,
5.79266161,
-9.61847194,
-5.58075696
] | matpes-20240214_1097210_3 | 0 | PBE | null | -1.340289 | [
0.810518916,
0.352300736,
0.5427994861,
0.4499213899
] | [
10.132815,
12.290975,
12.298967,
13.277243
] | [
0.661167,
0.10801,
0.10345,
0.188902
] | {
"original_mp_id": "mp-1097210",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.11765,
0.052335,
0.043869,
-0.213855
] | {
"partial_charges": [
0.453695,
-0.138561,
-0.145165,
-0.16997
],
"bond_order_sums": [
2.668398,
1.860521,
1.939398,
2.441765
],
"spin_moments": [
0.76673,
0.076739,
0.072482,
0.145578
],
"dipoles": [
[
0.06616,
0.116722,
-0.088807
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:12.740065+00:00",
"license": null
} | 3 | [
"Te",
"Zn"
] | 2 | {
"Zn": 1,
"Te": 2
} | {
"Zn": 1,
"Te": 2
} | ZnTe2 | AB2 | Te-Zn | 103.62397 | 5.137651 | 34.541323 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5345885577,
0,
0
],
[
-1.2024454735,
4.5124073771,
0
],
[
0.0620520976,
-0.4729559952,
5.0642371873
... | -6.644343 | [
[
-0.22864703,
-0.27398011,
-0.16700998
],
[
-0.10648839,
-0.56225077,
0.33718569
],
[
0.33513541,
0.83623088,
-0.17017571
]
] | [
7.81307808,
-1.76931654,
27.2966028,
6.08367882,
1.90128541,
9.54058618
] | matpes-20240214_1206914_7 | 0 | PBE | null | -1.772911 | [
0.3940011401,
0.6641986865,
0.9168192843
] | [
11.599716,
6.226701,
6.173584
] | [
-0.000033,
-0.000057,
-0.000035
] | {
"original_mp_id": "mp-1206914",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.223317,
-0.128735,
-0.094582
] | {
"partial_charges": [
0.277469,
-0.177719,
-0.09975
],
"bond_order_sums": [
2.383068,
3.068393,
2.820073
],
"spin_moments": [
-0.000028,
-0.000058,
-0.000038
],
"dipoles": [
[
0.030721,
-0.08206,
-0.019706
],
[
-0.045547,
0.043... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.200872+00:00",
"license": null
} | 14 | [
"Cu",
"O",
"Zn"
] | 3 | {
"Zn": 2,
"Cu": 4,
"O": 8
} | {
"Zn": 1,
"Cu": 2,
"O": 4
} | Zn(CuO2)2 | AB2C4 | Cu-O-Zn | 167.273814 | 5.09256 | 11.94813 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.2597063821,
0,
0
],
[
7.2984111295,
5.6282058982,
0
],
[
-2.4657852346,
-2.639893514,
2.2414242979
... | -59.421646 | [
[
0.6497552,
0.80544339,
0.55031502
],
[
-0.41875233,
0.28284359,
0.14425038
],
[
0.24709613,
1.13674753,
1.08554399
],
[
0.15869042,
0.61907582,
0.19223478
],
[
0.27774374,
0.47590209,
-1.05614028
],
[
-0.23122642,
-0.38308417,... | [
94.92436401,
50.0843221,
50.70043944,
14.72890947,
1.12722668,
-64.62495495
] | matpes-20240214_1047251_0 | 0 | PBE | null | -3.291042 | [
1.1720782805,
0.5255113533,
1.5911182227,
0.6673767534,
1.1912416528,
1.6786377397,
0.958700513,
1.0396355626,
1.1169276781,
0.865927515,
0.8086725436,
0.6962924606,
0.9028637732,
0.5930396554
] | [
10.821229,
10.704562,
15.948528,
15.87707,
15.92749,
16.000589,
6.873084,
6.540419,
6.608503,
7.021944,
6.902745,
7.010337,
6.891551,
6.871949
] | [
-0.000239,
0.004612,
0.461178,
0.523378,
0.006483,
-0.104982,
0.344642,
0.17004,
0.075953,
-0.02584,
0.029353,
0.038644,
0.256877,
0.208644
] | {
"original_mp_id": "mp-1047251",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 152,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.559541,
0.632646,
0.644912,
0.682471,
0.67819,
0.624225,
-0.542141,
-0.291019,
-0.355625,
-0.548794,
-0.512479,
-0.541861,
-0.521932,
-0.508133
] | {
"partial_charges": [
0.834601,
1.006561,
0.865329,
1.032135,
0.875443,
0.901012,
-0.736069,
-0.366711,
-0.505062,
-0.820424,
-0.751433,
-0.812367,
-0.811726,
-0.711289
],
"bond_order_sums": [
2.657932,
2.209551,
2.568802,
2.412706,
2.81... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.863895+00:00",
"license": null
} | 8 | [
"Ca",
"Yb"
] | 2 | {
"Ca": 2,
"Yb": 6
} | {
"Ca": 1,
"Yb": 3
} | CaYb3 | AB3 | Ca-Yb | 331.980169 | 5.59413 | 41.497521 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.931562,
-6.809665,
0
],
[
3.931562,
6.809665,
0
],
[
0,
0,
6.199994
]
],
"pbc": [
... | -24.888976 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.06277947,
-0.03624574,
0
],
[
0.06277947,
-0.03624574,
0
],
[
0,
0.07249148,
0
],
[
0.06277947,
0.03624574,
0
],
[
-0.06277947,
0.03624574,
0
],
[
0,
-0.07249148,
... | [
-20.66178395,
-20.66178312,
-13.51985404,
0,
0,
0
] | mp-1183611 | 0 | PBE | 0.032017 | -1.724326 | [
0,
0,
0.0724914859,
0.0724914859,
0.07249148,
0.0724914859,
0.0724914859,
0.07249148
] | [
9.250767,
9.250954,
24.24948,
24.246362,
24.253311,
24.248196,
24.250837,
24.250094
] | [
-0.000011,
-0.000011,
-0.000021,
-0.000021,
-0.000021,
-0.000021,
-0.000021,
-0.000021
] | {
"original_mp_id": "mp-1183611",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.097694,
-0.097696,
0.032565,
0.032565,
0.032563,
0.032565,
0.032565,
0.032567
] | {
"partial_charges": [
0.130587,
0.13058,
-0.043528,
-0.043528,
-0.04353,
-0.043528,
-0.043529,
-0.043524
],
"bond_order_sums": [
1.867974,
1.867964,
2.164115,
2.164115,
2.164113,
2.164127,
2.164127,
2.164121
],
"spin_moments": [
-0.000016,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:33.471749+00:00",
"license": null
} | 3 | [
"B",
"Hg",
"Y"
] | 3 | {
"Y": 1,
"Hg": 1,
"B": 1
} | {
"Y": 1,
"Hg": 1,
"B": 1
} | YHgB | ABC | B-Hg-Y | 66.333188 | 7.517674 | 22.111063 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.774029375,
0,
0
],
[
1.2340169377,
3.8624359633,
0
],
[
-1.4146171407,
2.155893617,
4.5505542853
... | -11.359115 | [
[
-0.05715759,
0.07424226,
0.45959499
],
[
0.16200713,
-0.01498523,
-0.43681627
],
[
-0.10484954,
-0.05925703,
-0.02277872
]
] | [
10.91866864,
-89.71659799,
39.67899046,
-71.66384417,
-95.77978715,
70.00455237
] | matpes-20240214_1100402_27 | 0 | PBE | null | -2.933542 | [
0.4690484603,
0.4661322999,
0.1225711701
] | [
9.47335,
12.779127,
3.747523
] | [
0.000176,
-0.000171,
0.00005
] | {
"original_mp_id": "mp-1100402",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 664,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.274118,
0.270399,
-0.544517
] | {
"partial_charges": [
0.958674,
-0.206146,
-0.752528
],
"bond_order_sums": [
2.896472,
3.987464,
3.326513
],
"spin_moments": [
-0.00004,
0.000027,
0.000068
],
"dipoles": [
[
0.005908,
0.00121,
-0.020006
],
[
0.008441,
0.000699,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:40.335028+00:00",
"license": null
} | 10 | [
"H",
"Sn"
] | 2 | {
"Sn": 2,
"H": 8
} | {
"Sn": 1,
"H": 4
} | SnH4 | AB4 | H-Sn | 95.313669 | 4.276774 | 9.531367 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0739548969,
0,
0
],
[
-2.0493435875,
3.5314473054,
0
],
[
0.0390345436,
0.0110037723,
6.6250054529
... | -28.803896 | [
[
-0.68767591,
0.29464389,
-0.37546742
],
[
-0.32852498,
0.16091388,
0.7280177
],
[
0.02366499,
-0.06201652,
0.14559694
],
[
0.44042558,
-0.04897851,
-0.91883743
],
[
0.38740449,
0.59053311,
-0.61957683
],
[
-0.68097463,
0.16015... | [
47.94550171,
92.50950688,
-8.55497539,
36.62388985,
-13.92293802,
-0.70409033
] | matpes-20240214_1080725_3 | 0 | PBE | null | -1.850677 | [
0.8370716592,
0.8147586825,
0.1600142164,
1.020115586,
0.9395142581,
1.4045593938,
0.3386300516,
0.5759566257,
0.3002687169,
0.3755771026
] | [
13.053836,
13.263806,
1.071933,
1.041362,
1.019193,
1.10541,
1.406923,
1.360307,
1.361802,
1.315427
] | [
-0.000041,
-0.000114,
-0.000027,
-0.000029,
-0.000033,
-0.00002,
-0.000007,
-0.000035,
-0.000009,
-0.000022
] | {
"original_mp_id": "mp-1080725",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.084289,
0.101913,
-0.013426,
-0.010856,
0.02942,
0.0226,
-0.066031,
-0.04345,
-0.058651,
-0.045809
] | {
"partial_charges": [
0.577613,
0.427949,
-0.036537,
-0.00253,
-0.019062,
-0.000849,
-0.289591,
-0.245197,
-0.216065,
-0.195732
],
"bond_order_sums": [
2.997067,
2.75403,
1.186079,
1.098161,
1.057615,
1.125878,
1.055815,
1.1655,
1.000388... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:00.194533+00:00",
"license": null
} | 7 | [
"Li",
"O",
"Sn"
] | 3 | {
"Li": 2,
"Sn": 1,
"O": 4
} | {
"Li": 2,
"Sn": 1,
"O": 4
} | Li2SnO4 | AB2C4 | Li-O-Sn | 96.488845 | 3.383238 | 13.784121 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1919520704,
0,
0
],
[
-0.2965128186,
5.738666343,
0
],
[
0.0943683452,
2.4052981163,
5.2675633986
... | -36.250953 | [
[
-0.31555687,
0.33981121,
0.49529312
],
[
-0.12083801,
-0.56827023,
-0.98290604
],
[
0.14770233,
1.93090414,
-0.07463412
],
[
-0.18890809,
0.20824729,
-0.92095516
],
[
-0.02344161,
-0.47874323,
-0.14580948
],
[
1.22868677,
-4.2... | [
-22.80928369,
98.8492117,
50.58229954,
0.01708079,
-13.27827828,
-17.72144045
] | matpes-20240214_1222981_3 | 0.8702 | PBE | null | -4.112713 | [
0.6785006053,
1.1417693123,
1.9379827213,
0.9629182764,
0.5010039858,
4.829916548,
4.6463622723
] | [
2.106773,
2.105295,
11.682757,
7.291627,
7.266334,
6.792986,
6.754228
] | [
-0.000024,
-0.000023,
-0.000007,
0.000017,
0.000014,
0.000018,
0.000018
] | {
"original_mp_id": "mp-1222981",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 546,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.533096,
0.53154,
0.836452,
-0.585147,
-0.529956,
-0.404791,
-0.381195
] | {
"partial_charges": [
0.812172,
0.828031,
1.730459,
-1.098566,
-1.036584,
-0.636745,
-0.598767
],
"bond_order_sums": [
0.527755,
0.500271,
3.742682,
1.824269,
1.859977,
2.271866,
2.313669
],
"spin_moments": [
-0.000011,
-0.000011,
-0.000034,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:51.015023+00:00",
"license": null
} | 5 | [
"B",
"O",
"Th"
] | 3 | {
"Th": 1,
"B": 1,
"O": 3
} | {
"Th": 1,
"B": 1,
"O": 3
} | ThBO3 | ABC3 | B-O-Th | 49.922781 | 9.674205 | 9.984556 | {
"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": [
[
3.682134,
0,
0
],
[
0,
3.682134,
0
],
[
0,
0,
3.682134
]
],
"pbc": [
true,
tr... | -38.898463 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-12.07247676,
-12.07247676,
-12.07247676,
0,
0,
0
] | mp-1187416 | 0 | PBE | -1.97862 | -6.584475 | [
0,
0,
0,
0,
0
] | [
9.539701,
1.501008,
7.319763,
7.319763,
7.319763
] | [
-0.000021,
0.000005,
-0.000002,
-0.000002,
-0.000002
] | {
"original_mp_id": "mp-1187416",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.578857,
-0.113764,
-0.488365,
-0.488364,
-0.488364
] | {
"partial_charges": [
1.949972,
0.763326,
-0.904433,
-0.904433,
-0.904433
],
"bond_order_sums": [
3.573078,
2.69891,
2.317836,
2.317836,
2.317836
],
"spin_moments": [
-0.000017,
0.000006,
-0.000004,
-0.000004,
-0.000004
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:20.395689+00:00",
"license": null
} | 3 | [
"N",
"Ta"
] | 2 | {
"Ta": 1,
"N": 2
} | {
"Ta": 1,
"N": 2
} | TaN2 | AB2 | N-Ta | 34.600437 | 10.028439 | 11.533479 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7606599756,
0,
0
],
[
1.6401028632,
3.2867393721,
0
],
[
-1.9229965515,
-0.8620201829,
2.7993181165
... | -28.070552 | [
[
0.54035389,
-0.46473985,
-0.79427288
],
[
-0.5848575,
-0.02680002,
-0.1362489
],
[
0.04450362,
0.49153987,
0.93052179
]
] | [
-54.23208613,
111.64085754,
51.9338288,
-52.94713535,
57.14053635,
-29.29353821
] | matpes-20240214_1008762_46 | 0 | PBE | null | -6.084503 | [
1.0671620601,
0.6011158783,
1.053310409
] | [
8.921001,
6.049007,
6.029993
] | [
0.025615,
0.004727,
0.003643
] | {
"original_mp_id": "mp-1008762",
"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"
} | [
1.480681,
-0.709537,
-0.771144
] | {
"partial_charges": [
1.398095,
-0.698758,
-0.699337
],
"bond_order_sums": [
4.526376,
3.607066,
3.74217
],
"spin_moments": [
0.028848,
0.002979,
0.002158
],
"dipoles": [
[
-0.011784,
-0.002794,
0.001193
],
[
0.153964,
0.062034... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:18.112111+00:00",
"license": null
} | 10 | [
"Br",
"Hg",
"K",
"Tl"
] | 4 | {
"K": 2,
"Tl": 1,
"Hg": 1,
"Br": 6
} | {
"K": 2,
"Tl": 1,
"Hg": 1,
"Br": 6
} | K2TlHgBr6 | ABC2D6 | Br-Hg-K-Tl | 374.607377 | 4.266934 | 37.460738 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
5.721573,
5.721573
],
[
5.721573,
0,
5.721573
],
[
5.721573,
5.721573,
0
]
],
"pbc": [... | -24.091479 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00406106,
0,
0
],
[
0,
0,
0.00406106
],
[
-0.00406106,
0,
0
],
[
0,
0.00406106,
0
],
[
0,
-0.00406106,
0
],
[
0,... | [
-0.84469991,
-0.84469991,
-0.84469991,
0,
0,
0
] | mp-1112026 | 0 | PBE | -0.972882 | -2.218376 | [
0,
0,
0,
0,
0.00406106,
0.00406106,
0.00406106,
0.00406106,
0.00406106,
0.00406106
] | [
8.088796,
8.088796,
12.194693,
11.420749,
7.534492,
7.5345,
7.5345,
7.534492,
7.534492,
7.534492
] | [
0,
0,
0.00001,
-0.000008,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1112026",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.362067,
0.362067,
0.238716,
0.379228,
-0.223679,
-0.223679,
-0.223679,
-0.22368,
-0.22368,
-0.223681
] | {
"partial_charges": [
0.880315,
0.880315,
0.777744,
0.662634,
-0.5335,
-0.533501,
-0.533501,
-0.533502,
-0.533502,
-0.533503
],
"bond_order_sums": [
0.332776,
0.332776,
2.554914,
2.728547,
1.364671,
1.364671,
1.364671,
1.364671,
1.364671... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:45.155174+00:00",
"license": null
} | 3 | [
"Li",
"N",
"Ni"
] | 3 | {
"Li": 1,
"Ni": 1,
"N": 1
} | {
"Li": 1,
"Ni": 1,
"N": 1
} | LiNiN | ABC | Li-N-Ni | 28.578808 | 4.627455 | 9.526269 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8626062858,
0,
0
],
[
-0.8224419045,
2.669615626,
0
],
[
-1.7454265785,
-0.0354252413,
2.2015383791
... | -15.46195 | [
[
-0.06136608,
0.11511291,
0.56154268
],
[
1.92457469,
-0.96333501,
-1.85379356
],
[
-1.86320861,
0.8482221,
1.29225088
]
] | [
237.44025418,
191.53651986,
162.84455365,
100.87291629,
-55.83015946,
-41.53084361
] | matpes-20240214_29719_3 | 0 | PBE | null | -3.918307 | [
0.5764954113,
2.8405197838,
2.4209377093
] | [
2.158065,
15.541563,
6.300372
] | [
0.000658,
0.147889,
0.075694
] | {
"original_mp_id": "mp-29719",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 196,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.374542,
0.638121,
-1.012663
] | {
"partial_charges": [
0.703325,
0.348342,
-1.051667
],
"bond_order_sums": [
0.759645,
3.993243,
3.878863
],
"spin_moments": [
-0.000221,
0.1601,
0.064362
],
"dipoles": [
[
-0.001965,
0.002601,
0.008927
],
[
0.003184,
-0.041973,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:19.547013+00:00",
"license": null
} | 16 | [
"Mn",
"N",
"Si"
] | 3 | {
"Mn": 6,
"Si": 2,
"N": 8
} | {
"Mn": 3,
"Si": 1,
"N": 4
} | Mn3SiN4 | AB3C4 | Mn-N-Si | 185.190024 | 4.464086 | 11.574376 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5397063231,
0,
0
],
[
1.9906130133,
6.1292812432,
0
],
[
-1.7738575592,
-1.2087532361,
5.4540773946
... | -129.731372 | [
[
-1.00255264,
0.21185235,
-0.00613273
],
[
0.88029775,
1.10418704,
0.71460878
],
[
0.73942628,
-0.99891807,
-0.55307612
],
[
-1.69121928,
0.89720388,
0.49007458
],
[
-1.28066287,
-0.16449629,
-1.21205579
],
[
-0.16328618,
-0.86... | [
103.90181689,
48.67629577,
42.50299709,
35.84160914,
-33.19775555,
-133.32989715
] | matpes-20240214_1245396_3 | 0 | PBE | null | -4.512481 | [
1.0247101173,
1.5826619527,
1.3603241263,
1.9762010397,
1.7709420245,
1.0707994766,
2.4143302483,
1.7847141286,
0.9540904811,
0.2366307697,
0.8209187495,
1.1445287856,
1.9970862196,
1.1361732021,
0.7120055019,
1.5141815093
] | [
11.651802,
11.64407,
11.970574,
11.795544,
11.764638,
11.854219,
1.080692,
1.422613,
6.751882,
6.744646,
6.602424,
6.729256,
6.140503,
6.506786,
6.709369,
6.630982
] | [
3.186516,
3.864421,
2.654405,
3.061161,
-2.174143,
2.999993,
0.015549,
0.00419,
0.127565,
0.141645,
0.01466,
0.025989,
-0.082417,
0.017692,
0.049247,
0.021436
] | {
"original_mp_id": "mp-1245396",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 20,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.878825,
0.783499,
0.704902,
0.759817,
0.902065,
0.712751,
0.137694,
0.19837,
-0.650924,
-0.589461,
-0.609751,
-0.652126,
-0.805898,
-0.643911,
-0.541133,
-0.584719
] | {
"partial_charges": [
0.988848,
1.056004,
0.554571,
0.891887,
0.853496,
0.807493,
1.164967,
0.923219,
-0.925009,
-0.930901,
-0.890652,
-0.989966,
-0.796415,
-0.910043,
-0.899057,
-0.898441
],
"bond_order_sums": [
3.222697,
2.65028,
3.449... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.446573+00:00",
"license": null
} | 11 | [
"La",
"Mg",
"Nb",
"O",
"Sr",
"Zn"
] | 6 | {
"Sr": 1,
"La": 1,
"Mg": 1,
"Nb": 1,
"Zn": 1,
"O": 6
} | {
"Sr": 1,
"La": 1,
"Mg": 1,
"Nb": 1,
"Zn": 1,
"O": 6
} | SrLaMgNbZnO6 | ABCDEF6 | La-Mg-Nb-O-Sr-Zn | 179.533324 | 4.67216 | 16.321211 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5079893048,
0,
0
],
[
1.5214814854,
2.9398634881,
0
],
[
-1.5121320834,
-0.6031057423,
11.0872749923
... | -71.121397 | [
[
0.40087796,
-0.35415162,
1.85660952
],
[
0.5865728,
-0.66669653,
-2.79023071
],
[
0.84144874,
-0.22593587,
-0.42165398
],
[
-0.0780683,
1.04796111,
2.92816963
],
[
-0.38570211,
-0.56614434,
1.10075141
],
[
1.04735263,
-0.71283... | [
60.8969252,
56.02151316,
51.39974929,
-14.04866472,
22.23498528,
32.66071135
] | matpes-20240214_2240064_0 | 0 | PBE | null | -5.329821 | [
1.9321297623,
2.9281289807,
0.9679230746,
3.1110278896,
1.2965103925,
1.3350077994,
0.5951536563,
3.4747659413,
0.312680421,
1.5226846401,
0.8089955273
] | [
8.527754,
9.271339,
6.394457,
8.831831,
11.040779,
7.164829,
7.382279,
7.263217,
7.220787,
7.352832,
7.549894
] | [
0.065116,
0.397549,
0.053955,
0.746962,
0.00071,
0.030943,
0.003781,
0.053564,
0.094997,
0.050562,
0.057718
] | {
"original_mp_id": "mp-2240064",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 176,
"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 14:40:19.340898+00:00",
"license": null
} | 3 | [
"Ga",
"Y"
] | 2 | {
"Y": 1,
"Ga": 2
} | {
"Y": 1,
"Ga": 2
} | YGa2 | AB2 | Ga-Y | 72.324248 | 5.242877 | 24.108083 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.451982301,
0,
0
],
[
0.4624390305,
3.8722938548,
0
],
[
-0.561782242,
1.6335795012,
4.195291987
... | -12.774748 | [
[
-0.03759273,
-0.01251043,
0.05762242
],
[
-0.19308859,
-0.25384881,
0.2320327
],
[
0.23068132,
0.26635924,
-0.28965512
]
] | [
-11.11675079,
52.93550712,
13.05812088,
-23.47172608,
-6.81783857,
10.03583951
] | matpes-20240214_1914_22 | 0 | PBE | null | -3.373622 | [
0.0699290175,
0.3944129762,
0.4561372652
] | [
9.581996,
13.707142,
13.710862
] | [
0.00001,
0.000048,
0.000047
] | {
"original_mp_id": "mp-1914",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 338,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.508917,
-0.252849,
-0.256068
] | {
"partial_charges": [
0.935092,
-0.465824,
-0.469269
],
"bond_order_sums": [
2.938695,
3.556964,
3.566864
],
"spin_moments": [
-0.000045,
0.000069,
0.000082
],
"dipoles": [
[
0.000254,
-0.00043,
-0.000571
],
[
-0.151806,
-0.013... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:27.983116+00:00",
"license": null
} | 22 | [
"Cd",
"O",
"P",
"V"
] | 4 | {
"V": 2,
"Cd": 4,
"P": 2,
"O": 14
} | {
"V": 1,
"Cd": 2,
"P": 1,
"O": 7
} | VCd2PO7 | ABC2D7 | Cd-O-P-V | 304.759255 | 4.563094 | 13.852693 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-4.809391,
0,
0.622783
],
[
0.007643,
0,
-5.754951
],
[
0,
-11.012854,
0
]
],
"pbc": [
... | -143.74897 | [
[
-0.04922407,
0.13157836,
0.17889107
],
[
0.04922407,
0.13157836,
-0.17889107
],
[
0.0968018,
0.05364489,
-0.05250013
],
[
-0.0968018,
0.05364489,
0.05250013
],
[
0.03606239,
0.06601227,
-0.01283289
],
[
-0.03606239,
0.06601227... | [
-15.28847412,
-11.4126202,
-11.83207786,
0,
-1.19905866,
0
] | mp-1216433 | 2.626 | PBE | -1.941707 | -5.047192 | [
0.2274596422,
0.2274596422,
0.1224933727,
0.1224933727,
0.0763072659,
0.0763072659,
0.1255984542,
0.1255984542,
0.4852554718,
0.4852554718,
0.105891033,
0.105891033,
0.4987983485,
0.4987983485,
0.0652409984,
0.0652409984,
0.2373982401,
0.2373982401,
0.4844364077,
0.4844364077,
... | [
8.880879,
8.880879,
10.63022,
10.63022,
10.628774,
10.628774,
1.328661,
1.328661,
6.983301,
6.983301,
7.428358,
7.428358,
6.984997,
6.984997,
7.425648,
7.425648,
7.326416,
7.326416,
6.96101,
6.96101,
7.421736,
7.421736
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1216433",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.438481,
1.438481,
0.800978,
0.800978,
0.801882,
0.801882,
0.404871,
0.404871,
-0.620762,
-0.620762,
-0.380776,
-0.380776,
-0.617982,
-0.617982,
-0.382299,
-0.382299,
-0.455342,
-0.455342,
-0.610006,
-0.610006,
-0.379046,
-0.379046
] | {
"partial_charges": [
2.002379,
2.002379,
1.238816,
1.238816,
1.237777,
1.237777,
1.617579,
1.617579,
-0.924934,
-0.924934,
-0.845713,
-0.845713,
-0.929873,
-0.929873,
-0.84178,
-0.84178,
-0.825783,
-0.825783,
-0.900518,
-0.900518,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:53.887904+00:00",
"license": null
} | 14 | [
"Mg",
"Ni",
"O",
"Zn"
] | 4 | {
"Mg": 1,
"Zn": 2,
"Ni": 3,
"O": 8
} | {
"Mg": 1,
"Zn": 2,
"Ni": 3,
"O": 8
} | MgZn2Ni3O8 | AB2C3D8 | Mg-Ni-O-Zn | 150.628512 | 5.062235 | 10.759179 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1977843,
0.33131563,
-1.00842027
],
[
-0.84493183,
5.02174153,
-2.70521224
],
[
0.41121849,
-0.15383024,
... | -74.614282 | [
[
-0.02816134,
0.08512107,
0.1668006
],
[
0.11710953,
-0.06358123,
-0.15455464
],
[
0.13511849,
0.01096674,
-0.02178176
],
[
-0.3365882,
-0.03092058,
0.04753963
],
[
-0.05655466,
-0.06879389,
-0.10765315
],
[
-0.05692833,
-0.067... | [
-23.61612873,
-28.23899438,
-28.11925704,
1.10639925,
2.9420251,
2.53433366
] | mp-2227286 | 0 | PBE | -1.059166 | -4.382481 | [
0.1893702664,
0.2040694773,
0.1373015688,
0.3413322649,
0.1397148152,
0.1396531911,
0.3146720908,
0.4786510937,
0.5624266547,
0.5174135595,
0.3626201444,
0.3626878004,
0.4046159023,
0.4046015925
] | [
6.292111,
10.695709,
10.805984,
14.654151,
14.689363,
14.689511,
7.09399,
6.918159,
6.786234,
7.11697,
7.034892,
7.036007,
7.092972,
7.093944
] | [
0.00368,
0.007676,
0.010248,
0.261769,
0.656886,
0.656931,
0.039037,
-0.032609,
0.017434,
0.059005,
0.061358,
0.061346,
0.098695,
0.098703
] | {
"original_mp_id": "mp-2227286",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.700926,
0.642206,
0.649011,
0.689101,
0.670946,
0.670958,
-0.568187,
-0.46207,
-0.407274,
-0.545971,
-0.476088,
-0.47609,
-0.543736,
-0.543732
] | {
"partial_charges": [
1.393349,
1.068006,
0.89288,
1.205249,
1.130117,
1.13014,
-0.881534,
-0.756965,
-0.650327,
-0.94804,
-0.850377,
-0.850365,
-0.941068,
-0.941065
],
"bond_order_sums": [
1.469173,
2.252123,
2.531003,
2.755432,
2.72142... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.060135+00:00",
"license": null
} | 3 | [
"Fe",
"Pt",
"Sb"
] | 3 | {
"Fe": 1,
"Sb": 1,
"Pt": 1
} | {
"Fe": 1,
"Sb": 1,
"Pt": 1
} | FeSbPt | ABC | Fe-Pt-Sb | 51.284675 | 12.067243 | 17.094892 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6562797195,
0,
0
],
[
0.2465315133,
3.1793633893,
0
],
[
-2.6693551227,
-0.028493998,
3.4642432467
... | -17.716855 | [
[
0.22882989,
-0.50870729,
-1.08167697
],
[
-0.11420334,
0.51729202,
0.25622473
],
[
-0.11462655,
-0.00858473,
0.82545224
]
] | [
-15.4352406,
28.66747524,
167.53344898,
71.84276165,
31.06470946,
-25.56368656
] | matpes-20240214_1977567_66 | 0 | PBE | null | -4.159457 | [
1.2170338093,
0.5884594711,
0.8334172689
] | [
13.603508,
4.602439,
10.794053
] | [
2.548645,
-0.055352,
0.067044
] | {
"original_mp_id": "mp-1977567",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 754,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.077012,
-0.296608,
0.219596
] | {
"partial_charges": [
0.069622,
0.117197,
-0.186819
],
"bond_order_sums": [
3.447746,
4.824212,
4.077041
],
"spin_moments": [
2.373814,
-0.039403,
0.225927
],
"dipoles": [
[
0.015735,
0.002214,
-0.034107
],
[
-0.036726,
0.04265... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:36.486652+00:00",
"license": null
} | 4 | [
"Co",
"Sn",
"Ta"
] | 3 | {
"Ta": 1,
"Co": 1,
"Sn": 2
} | {
"Ta": 1,
"Co": 1,
"Sn": 2
} | TaCoSn2 | ABC2 | Co-Sn-Ta | 80.707017 | 9.820423 | 20.176754 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.41635154,
0,
0
],
[
1.2818298468,
2.8072191781,
0
],
[
-0.8102348531,
1.3350531822,
8.4153545895
... | -25.413129 | [
[
-0.07684205,
-0.15403635,
1.17712333
],
[
0.36307096,
-0.41575404,
-0.73921989
],
[
-0.09307286,
0.32408618,
0.83788544
],
[
-0.19315605,
0.24570421,
-1.27578888
]
] | [
6.52584292,
29.48361213,
43.41760883,
-17.91334394,
-7.58933181,
10.81719352
] | matpes-20240214_631635_28 | 0 | PBE | null | -4.705446 | [
1.1896433213,
0.9225605615,
0.9031868134,
1.3135132602
] | [
10.243595,
9.72804,
13.799666,
14.228699
] | [
-0.000067,
-0.000075,
-0.000115,
0.000033
] | {
"original_mp_id": "mp-631635",
"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"
} | [
0.179639,
0.017773,
-0.061457,
-0.135956
] | {
"partial_charges": [
0.235155,
-0.325883,
0.165105,
-0.074377
],
"bond_order_sums": [
5.029162,
4.094958,
3.517553,
3.57098
],
"spin_moments": [
-0.000039,
-0.000086,
-0.000099,
0
],
"dipoles": [
[
-0.024127,
0.006617,
0.019171
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:28.428471+00:00",
"license": null
} | 2 | [
"Ga"
] | 1 | {
"Ga": 2
} | {
"Ga": 1
} | Ga | A | Ga | 44.216011 | 5.236916 | 22.108006 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7371728883,
0,
0
],
[
-1.5293995838,
2.4412504171,
0
],
[
0.2514562143,
1.256842149,
6.6170589078
... | -5.500504 | [
[
0.00221899,
-0.00788237,
0.08596609
],
[
-0.00221899,
0.00788237,
-0.08596609
]
] | [
36.84205325,
13.54659497,
-24.08983171,
-3.17449857,
-0.22338231,
-0.47263547
] | matpes-20240214_10021_25 | 0 | PBE | null | -2.551709 | [
0.0863552216,
0.0863552216
] | [
12.999749,
13.000251
] | [
0.000569,
0.000569
] | {
"original_mp_id": "mp-10021",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 400,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.000051,
0.000051
] | {
"partial_charges": [
-0.000019,
0.000019
],
"bond_order_sums": [
2.901088,
2.901221
],
"spin_moments": [
0.000569,
0.000569
],
"dipoles": [
[
0.000761,
0.004678,
0.018306
],
[
-0.001049,
-0.004695,
-0.018009
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.929136+00:00",
"license": null
} | 4 | [
"Cu",
"Ni",
"Sb"
] | 3 | {
"Cu": 1,
"Ni": 2,
"Sb": 1
} | {
"Cu": 1,
"Ni": 2,
"Sb": 1
} | CuNi2Sb | ABC2 | Cu-Ni-Sb | 76.564206 | 6.564859 | 19.141051 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0268163988,
0,
0
],
[
2.295839039,
5.6379939725,
0
],
[
-2.1423229875,
-0.2724092282,
3.3724020506
... | -17.085985 | [
[
-0.094745,
0.29787629,
-0.25357971
],
[
-0.17278787,
0.19322049,
-0.5484806
],
[
-0.16632733,
0.62361998,
0.35866329
],
[
0.43386021,
-1.11471676,
0.44339703
]
] | [
-12.49760524,
-5.0472509,
11.40874643,
-26.72834989,
0.25838811,
-27.12187038
] | matpes-20240214_30069_3 | 0 | PBE | null | -3.712519 | [
0.4025041223,
0.606647158,
0.7383806713,
1.2757072795
] | [
16.991929,
16.131034,
16.176393,
4.700644
] | [
0.000154,
0.000785,
0.000637,
0.000034
] | {
"original_mp_id": "mp-30069",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 110,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.107078,
0.000001,
-0.036664,
-0.070416
] | {
"partial_charges": [
0.103639,
-0.143593,
-0.157003,
0.196958
],
"bond_order_sums": [
2.81745,
3.687774,
3.775499,
3.399073
],
"spin_moments": [
0.000127,
0.00079,
0.000651,
0.000042
],
"dipoles": [
[
-0.003991,
-0.014062,
-0.014638
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:31.778266+00:00",
"license": null
} | 6 | [
"B",
"Os",
"U"
] | 3 | {
"U": 1,
"B": 2,
"Os": 3
} | {
"U": 1,
"B": 2,
"Os": 3
} | UB2Os3 | AB2C3 | B-Os-U | 81.521825 | 16.913428 | 13.586971 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8329025203,
0,
0
],
[
0.2618806317,
5.4580512807,
0
],
[
1.2107658167,
-1.8356770532,
5.2723550714
... | -56.836446 | [
[
-0.42452272,
-0.12288911,
-0.67872988
],
[
0.10788085,
-0.14956389,
-0.57631392
],
[
-0.14371078,
-1.14122066,
0.78354095
],
[
-0.1524377,
2.8844193,
1.38687516
],
[
1.22503894,
-1.40989389,
-1.75068119
],
[
-0.61224859,
-0.06... | [
124.38534844,
39.00114127,
32.22586742,
54.30696224,
-6.64999444,
-3.89396735
] | matpes-20240214_10132_3 | 0 | PBE | null | -7.160228 | [
0.8099355056,
0.6050994706,
1.3917520625,
3.2041433582,
2.5599620729,
1.037445033
] | [
12.926142,
3.104719,
3.180202,
14.245832,
14.252387,
14.290719
] | [
0.041462,
0.000341,
-0.000131,
-0.001384,
-0.003878,
-0.000121
] | {
"original_mp_id": "mp-10132",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 188,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.607145,
-0.927055,
-1.057495,
0.666588,
0.253468,
0.457347
] | {
"partial_charges": [
0.762385,
-0.229067,
-0.366682,
0.131494,
-0.183099,
-0.115031
],
"bond_order_sums": [
5.369276,
3.963006,
4.204965,
5.847776,
5.348821,
5.900277
],
"spin_moments": [
0.042639,
0.000066,
-0.000169,
-0.001576,
-0.004307,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:15.120789+00:00",
"license": null
} | 2 | [
"Ta",
"Tc"
] | 2 | {
"Ta": 1,
"Tc": 1
} | {
"Ta": 1,
"Tc": 1
} | TaTc | AB | Ta-Tc | 40.897545 | 11.325957 | 20.448773 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1133391353,
0,
0
],
[
0.5926641307,
2.8611338073,
0
],
[
0.6051420466,
-0.7168716773,
4.5912679637
... | -20.557828 | [
[
0.49565226,
0.24683372,
-0.36396139
],
[
-0.49565226,
-0.24683372,
0.36396139
]
] | [
-177.30872394,
-267.93765674,
-172.48155764,
-58.66525337,
-51.45837551,
67.71081325
] | matpes-20240214_11572_32 | 0 | PBE | null | -6.7945 | [
0.662620511,
0.662620511
] | [
10.494677,
13.505323
] | [
-0.009981,
0.156269
] | {
"original_mp_id": "mp-11572",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 8,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.001933,
0.001933
] | {
"partial_charges": [
0.206292,
-0.206292
],
"bond_order_sums": [
4.963295,
4.63917
],
"spin_moments": [
-0.009519,
0.155808
],
"dipoles": [
[
0.057065,
-0.00876,
-0.041598
],
[
-0.052833,
-0.004811,
0.039492
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:14.499657+00:00",
"license": null
} | 8 | [
"Co",
"Ge",
"N"
] | 3 | {
"Co": 2,
"Ge": 2,
"N": 4
} | {
"Co": 1,
"Ge": 1,
"N": 2
} | CoGeN2 | ABC2 | Co-Ge-N | 85.910756 | 6.169187 | 10.738844 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9630954201,
0,
0
],
[
-0.5449854582,
3.0820486692,
0
],
[
-1.0044999064,
-0.6470124384,
9.4072439995
... | -49.992687 | [
[
-0.57245931,
-0.18135211,
-0.20723035
],
[
-0.7378422,
0.59924599,
-1.89995432
],
[
0.10574148,
0.57874614,
1.69962962
],
[
-0.23149423,
0.230285,
-0.36856015
],
[
-0.08033675,
-0.26578681,
-0.14795115
],
[
0.7666686,
-0.22701... | [
107.40856912,
15.99661982,
238.42572575,
11.30576781,
-0.27184737,
27.48230612
] | matpes-20240214_1246480_5 | 0 | PBE | null | -4.07496 | [
0.6352500825,
2.1244607049,
1.7985742132,
0.4923995775,
0.3146206677,
0.8177380029,
1.0436772507,
1.5318979437
] | [
8.114589,
8.093245,
12.630447,
12.294051,
6.298084,
6.21179,
6.107897,
6.249898
] | [
1.49328,
-0.299224,
-0.009888,
0.005547,
0.137619,
0.147786,
0.005695,
-0.014157
] | {
"original_mp_id": "mp-1246480",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.76548,
0.796817,
0.342439,
0.364552,
-0.545722,
-0.583293,
-0.54598,
-0.594294
] | {
"partial_charges": [
0.779398,
0.792258,
0.785732,
1.014902,
-0.90046,
-0.834053,
-0.77769,
-0.860086
],
"bond_order_sums": [
3.434883,
3.646224,
3.726933,
4.033384,
3.148888,
3.272036,
3.184395,
3.266089
],
"spin_moments": [
1.650204,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:12.351091+00:00",
"license": null
} | 9 | [
"F",
"Rb",
"Zr"
] | 3 | {
"Rb": 2,
"Zr": 1,
"F": 6
} | {
"Rb": 2,
"Zr": 1,
"F": 6
} | Rb2ZrF6 | AB2C6 | F-Rb-Zr | 154.009563 | 4.055669 | 17.112174 | {
"crystal_system": "Trigonal",
"symbol": "P-3m1",
"number": 164,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.11047195,
0,
0
],
[
-3.05523648,
5.29182377,
0
],
[
0,
0,
4.76285719
]
],
"pbc": [
... | -51.908903 | [
[
0,
0,
0.0191707
],
[
0,
0,
-0.0191707
],
[
0,
0,
0
],
[
-0.1115363,
0.0643955,
-0.07800254
],
[
1e-8,
-0.12879101,
-0.07800254
],
[
0.11153628,
0.0643955,
-0.07800254
],
[
0.1115363,
-0.0643955,
0.07800254
... | [
25.99952576,
25.99952411,
25.17993001,
0,
0,
-0.00000248
] | mp-13946 | 6.9404 | PBE | -3.390943 | -5.191102 | [
0.0191707,
0.0191707,
0,
0.1505706574,
0.1505706495,
0.1505706426,
0.1505706574,
0.1505706495,
0.1505706426
] | [
8.089151,
8.089147,
9.264777,
7.759369,
7.75895,
7.759952,
7.759372,
7.760137,
7.759147
] | [
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-13946",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.803979,
0.803981,
1.455965,
-0.510647,
-0.510657,
-0.510657,
-0.510647,
-0.510658,
-0.510658
] | {
"partial_charges": [
0.901852,
0.901856,
2.335378,
-0.689846,
-0.689848,
-0.689848,
-0.689846,
-0.689848,
-0.689848
],
"bond_order_sums": [
0.784238,
0.784236,
3.212005,
1.003207,
1.003209,
1.003209,
1.003207,
1.003209,
1.003209
],
"spi... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:24.230250+00:00",
"license": null
} | 4 | [
"Sr",
"Ti"
] | 2 | {
"Sr": 3,
"Ti": 1
} | {
"Sr": 3,
"Ti": 1
} | Sr3Ti | AB3 | Sr-Ti | 160.882038 | 3.207159 | 40.220509 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.1028309254,
0,
0
],
[
2.6992772366,
6.8780885146,
0
],
[
-0.7300085387,
-1.2855559272,
3.2931257951
... | -10.380462 | [
[
0.05145477,
-0.16761066,
0.00255469
],
[
-0.25319686,
0.17095767,
-0.12930842
],
[
0.13619258,
0.39513005,
0.1091867
],
[
0.06554951,
-0.39847706,
0.01756703
]
] | [
6.54307302,
12.29968077,
30.61110095,
-14.5434752,
-4.90142704,
4.71392301
] | matpes-20240214_1187142_2 | 0 | PBE | null | -1.972611 | [
0.1753495171,
0.3317466538,
0.431969803,
0.4042144309
] | [
9.714358,
9.471159,
9.234295,
11.580188
] | [
-0.014395,
0.089581,
0.110854,
2.705476
] | {
"original_mp_id": "mp-1187142",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 102,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.031182,
-0.033484,
-0.017833,
0.082499
] | {
"partial_charges": [
0.144636,
0.163289,
0.19157,
-0.499496
],
"bond_order_sums": [
2.210491,
2.209667,
2.150483,
2.720839
],
"spin_moments": [
-0.0112,
0.094814,
0.128989,
2.678912
],
"dipoles": [
[
-0.109582,
0.165044,
0.007851
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:39.543309+00:00",
"license": null
} | 22 | [
"Bi",
"Pb",
"S"
] | 3 | {
"Bi": 4,
"Pb": 6,
"S": 12
} | {
"Bi": 2,
"Pb": 3,
"S": 6
} | Bi2(PbS2)3 | A2B3C6 | Bi-Pb-S | 588.057812 | 6.957487 | 26.729901 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.04762414,
6.80800298,
0.02357769
],
[
-2.04762414,
6.80800298,
0.02357769
],
[
0,
0.9344852,
21.09534... | -96.435208 | [
[
0,
0.02684668,
-0.10983197
],
[
0,
0.01334169,
-0.10597859
],
[
0,
-0.01334169,
0.10597859
],
[
0,
-0.02684668,
0.10983197
],
[
0,
0.03176565,
-0.02153268
],
[
0,
-0.03176565,
0.02153268
],
[
0,
-0.02218468,
... | [
10.92281459,
10.95644769,
10.96510222,
-0.35780678,
0,
0
] | mp-629690 | 0.6046 | PBE | -0.45951 | -3.484614 | [
0.1130654937,
0.1068150843,
0.1068150843,
0.1130654937,
0.0383759407,
0.0383759407,
0.0578299506,
0.0594996268,
0.0578299506,
0.0594996268,
0.1074639514,
0.0545228052,
0.0992052594,
0.1122661941,
0.1074639514,
0.0992052594,
0,
0.0545228052,
0.1122661941,
0.1182908642,
0,
0.... | [
3.770057,
3.784072,
3.784066,
3.770057,
12.983301,
12.983301,
13.026614,
12.953324,
13.026616,
12.953324,
6.86834,
6.963138,
6.89739,
6.890051,
6.86834,
6.89739,
6.990978,
6.963138,
6.890051,
6.886089,
6.964275,
6.886089
] | [
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0.000001,
0,
0.000001,
0,
-0.000001,
0,
0,
0,
0,
0,
-0.000001,
0,
-0.000001,
0,
-0.000001
] | {
"original_mp_id": "mp-629690",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.721430+00:00",
"license": null
} | 5 | [
"Ba",
"In",
"Pt"
] | 3 | {
"Ba": 1,
"In": 2,
"Pt": 2
} | {
"Ba": 1,
"In": 2,
"Pt": 2
} | Ba(InPt)2 | AB2C2 | Ba-In-Pt | 126.154307 | 9.965935 | 25.230861 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.8534693795,
0,
0
],
[
-1.6831499583,
5.8435286655,
0
],
[
-0.8329597948,
1.811984144,
3.1500426075
... | -22.842213 | [
[
-0.0908483,
-0.07512996,
-0.03710257
],
[
-0.3559927,
0.0633925,
-0.20165915
],
[
0.54480838,
0.00742974,
0.37071262
],
[
-0.12959495,
0.35209313,
0.20420718
],
[
0.03162757,
-0.34778541,
-0.33615807
]
] | [
-8.89345571,
11.61836891,
2.39024814,
24.26676401,
0.8820791,
-28.34226926
] | matpes-20240214_1214750_3 | 0 | PBE | null | -4.016818 | [
0.1235901501,
0.4140239417,
0.6590138228,
0.4271592158,
0.4847238829
] | [
8.770573,
12.619103,
12.622803,
10.989573,
10.997948
] | [
0.000254,
0.00032,
0.000309,
0.000305,
0.000322
] | {
"original_mp_id": "mp-1214750",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 27,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.035134,
-0.094258,
-0.1043,
0.080267,
0.083158
] | {
"partial_charges": [
0.963209,
0.162998,
0.15638,
-0.636759,
-0.645829
],
"bond_order_sums": [
2.206793,
3.316407,
3.352686,
3.66336,
3.710509
],
"spin_moments": [
0.000372,
0.000357,
0.000358,
0.000183,
0.00024
],
"dipoles": [
[
-0.0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.035111+00:00",
"license": null
} | 4 | [
"Cl",
"Os",
"Te"
] | 3 | {
"Te": 1,
"Os": 1,
"Cl": 2
} | {
"Te": 1,
"Os": 1,
"Cl": 2
} | TeOsCl2 | ABC2 | Cl-Os-Te | 106.772544 | 6.045668 | 26.693136 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.324591111,
0,
0
],
[
0.9220878193,
3.6584684585,
0
],
[
-0.0518814683,
-0.6231218652,
8.7785348191
... | -16.977914 | [
[
-0.00361721,
-1.11610397,
-1.08132601
],
[
-0.0731444,
0.98502549,
0.40214235
],
[
0.4420415,
-0.02468332,
1.01113229
],
[
-0.36527989,
0.15576181,
-0.33194863
]
] | [
62.64654928,
-10.61322499,
41.75977736,
-27.57711115,
33.18956163,
7.32318479
] | matpes-20240214_631398_3 | 0 | PBE | null | -3.230305 | [
1.5540164401,
1.066463215,
1.1038108814,
0.5175722485
] | [
5.367334,
13.807374,
7.436198,
7.389093
] | [
0.000406,
0.003998,
-0.000405,
0.001165
] | {
"original_mp_id": "mp-631398",
"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"
} | [
0.109189,
0.17307,
-0.168732,
-0.113527
] | {
"partial_charges": [
0.335228,
-0.156231,
-0.193191,
0.014194
],
"bond_order_sums": [
4.589027,
4.988293,
1.464291,
1.978657
],
"spin_moments": [
0.000363,
0.004466,
-0.0004,
0.000735
],
"dipoles": [
[
-0.002525,
0.007129,
0.186781
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:39.001600+00:00",
"license": null
} | 22 | [
"Li",
"Mn",
"O"
] | 3 | {
"Li": 5,
"Mn": 5,
"O": 12
} | {
"Li": 5,
"Mn": 5,
"O": 12
} | Li5Mn5O12 | A5B5C12 | Li-Mn-O | 231.658015 | 3.593981 | 10.52991 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.038607,
0,
0
],
[
2.458894,
4.473545,
0
],
[
1.376746,
0.143269,
10.277442
]
],
"pbc": ... | -151.710527 | [
[
0.08501964,
0.08128354,
-0.03480574
],
[
-0.06391492,
0.07937979,
0.07853834
],
[
0,
0,
0
],
[
0.06391492,
-0.07937979,
-0.07853834
],
[
-0.08501964,
-0.08128354,
0.03480574
],
[
-0.27217106,
-0.5873117,
-0.05086643
],
... | [
-98.90562565,
-118.84015116,
-58.42792545,
-12.20835738,
8.97742118,
6.130002
] | mp-771669 | 0 | PBE | -1.728783 | -4.815057 | [
0.1226653684,
0.1286644431,
0,
0.1286644431,
0.1226653684,
0.6493069479,
0.0787301561,
0.0787301561,
0.6493069479,
0,
0.6781215452,
0.8452543846,
1.3538761722,
0.6953331887,
0.6953331887,
0.4881379602,
1.3538761722,
0.8452543846,
0.6611752216,
0.6781215452,
0.6611752216,
0.... | [
2.110145,
2.106991,
2.110443,
2.106991,
2.110145,
11.212038,
11.27829,
11.27829,
11.212038,
11.413838,
7.137295,
7.130099,
7.062577,
7.078982,
7.078949,
6.962925,
7.062541,
7.130134,
7.158481,
7.13726,
7.158513,
6.963033
] | [
0.000817,
0.000118,
-0.000683,
0.000118,
0.000817,
2.815249,
-0.036594,
-0.036594,
2.815249,
-0.506948,
-0.014649,
-0.003855,
0.056538,
0.028583,
0.028583,
0.043737,
0.056538,
-0.003855,
0.008651,
-0.014649,
0.008651,
0.043737
] | {
"original_mp_id": "mp-771669",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.500691,
0.494843,
0.462558,
0.494844,
0.500692,
0.857098,
0.825306,
0.825305,
0.8571,
0.707533,
-0.610471,
-0.608247,
-0.507496,
-0.50832,
-0.50832,
-0.42274,
-0.507496,
-0.608247,
-0.605712,
-0.610471,
-0.605712,
-0.42274
] | {
"partial_charges": [
0.848049,
0.850128,
0.83356,
0.85013,
0.848051,
1.332497,
1.32743,
1.327428,
1.3325,
1.045891,
-0.985706,
-0.973473,
-0.822712,
-0.830407,
-0.830408,
-0.699054,
-0.822712,
-0.973473,
-0.986479,
-0.985706,
-0.986... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:22.033773+00:00",
"license": null
} | 14 | [
"K",
"Mg",
"Mn",
"O"
] | 4 | {
"K": 1,
"Mg": 1,
"Mn": 4,
"O": 8
} | {
"K": 1,
"Mg": 1,
"Mn": 4,
"O": 8
} | KMgMn4O8 | ABC4D8 | K-Mg-Mn-O | 177.21649 | 3.85253 | 12.658321 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-0.043857,
0.041471,
-3.204756
],
[
-5.280254,
-5.23686,
-1.606494
],
[
-5.282635,
5.280833,
-1.745161
... | -102.301826 | [
[
0.01797838,
0.01456854,
-0.000536
],
[
0.01247568,
0.03914067,
0.0368865
],
[
0.04987308,
-0.25317689,
-0.15727807
],
[
0.16196556,
0.06230895,
0.11160794
],
[
-0.2440019,
-0.08796177,
0.22115108
],
[
-0.10820721,
0.11297428,
... | [
-45.97061571,
-46.18096218,
-44.53281132,
-2.64336221,
1.62055418,
-0.15776408
] | mp-2228237 | 0 | PBE | -1.738919 | -4.939617 | [
0.0231463129,
0.0552109457,
0.3021957198,
0.2063288156,
0.3408548083,
0.2235304348,
0.311078401,
0.2684149323,
0.3228195803,
0.2115174295,
0.4866145043,
0.4000530611,
0.3895148768,
0.4740058595
] | [
8.111851,
6.316542,
11.29443,
11.352629,
11.297706,
11.353063,
7.246587,
7.226233,
7.269396,
7.239901,
7.060634,
7.087268,
7.083918,
7.059842
] | [
0.012874,
0.009006,
3.434815,
3.612565,
3.424558,
3.592131,
0.13458,
0.093739,
0.130322,
0.086559,
0.08559,
0.13952,
0.149162,
0.094403
] | {
"original_mp_id": "mp-2228237",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.661215,
0.745444,
0.737075,
0.707865,
0.741167,
0.712402,
-0.569917,
-0.547814,
-0.567246,
-0.543581,
-0.508674,
-0.534321,
-0.527687,
-0.505927
] | {
"partial_charges": [
0.9081,
1.31846,
1.299214,
1.227457,
1.298436,
1.226728,
-0.991124,
-0.974366,
-0.997874,
-0.974382,
-0.820615,
-0.856328,
-0.848694,
-0.815012
],
"bond_order_sums": [
0.516163,
1.636088,
2.932769,
2.943263,
2.95879... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.626446+00:00",
"license": null
} | 2 | [
"Al",
"Si"
] | 2 | {
"Al": 1,
"Si": 1
} | {
"Al": 1,
"Si": 1
} | AlSi | AB | Al-Si | 45.033557 | 2.030507 | 22.516778 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.5988041198,
0,
0
],
[
1.5528746235,
3.3095744666,
0
],
[
3.6769014274,
0.9960937939,
1.7906835468
... | -7.960518 | [
[
0.63647822,
-0.70148103,
-0.6165604
],
[
-0.63647822,
0.70148103,
0.6165604
]
] | [
-16.45395842,
-17.54032444,
-56.03479227,
-16.92496346,
11.79866021,
38.31435655
] | matpes-20240214_1021666_3 | 0 | PBE | null | -3.458979 | [
1.1301888722,
1.1301888722
] | [
1.659815,
5.340185
] | [
-0.000431,
-0.000385
] | {
"original_mp_id": "mp-1021666",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 108,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.099428,
-0.099428
] | {
"partial_charges": [
0.475623,
-0.475623
],
"bond_order_sums": [
3.125305,
3.399257
],
"spin_moments": [
-0.000603,
-0.000213
],
"dipoles": [
[
0.039108,
0.001964,
-0.053638
],
[
-0.066612,
0.030976,
0.103355
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:32.340936+00:00",
"license": null
} | 4 | [
"B",
"Si"
] | 2 | {
"Si": 3,
"B": 1
} | {
"Si": 3,
"B": 1
} | Si3B | AB3 | B-Si | 59.397765 | 2.657731 | 14.849441 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5688815376,
0,
0
],
[
1.3351613881,
3.4072224884,
0
],
[
1.5740063114,
1.9442192338,
4.8846952594
... | -20.148145 | [
[
0.81555698,
0.313005,
0.58201227
],
[
0.39302508,
0.41388875,
-0.95287386
],
[
-0.55745884,
-0.69089848,
1.0783846
],
[
-0.65112323,
-0.03599528,
-0.707523
]
] | [
-59.20107761,
42.48633819,
13.19001207,
5.47523334,
25.73460135,
10.46987525
] | matpes-20240214_1238821_50 | 0 | PBE | null | -4.344869 | [
1.0496873821,
1.110739035,
1.3967871754,
0.9622088736
] | [
3.627409,
3.455216,
3.501958,
4.415417
] | [
0.000427,
0.00024,
0.000369,
0.000115
] | {
"original_mp_id": "mp-1238821",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 99,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.073238,
0.092189,
0.093993,
-0.25942
] | {
"partial_charges": [
0.023865,
0.147035,
0.172694,
-0.343594
],
"bond_order_sums": [
3.554876,
3.837,
4.030019,
3.757564
],
"spin_moments": [
0.000463,
0.00023,
0.000396,
0.00006
],
"dipoles": [
[
-0.033016,
-0.034046,
-0.004137
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:45.869415+00:00",
"license": null
} | 3 | [
"Co",
"Te",
"V"
] | 3 | {
"V": 1,
"Co": 1,
"Te": 1
} | {
"V": 1,
"Co": 1,
"Te": 1
} | VCoTe | ABC | Co-Te-V | 51.225208 | 7.698085 | 17.075069 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3019135878,
0,
0
],
[
-1.4856309448,
4.7614273951,
0
],
[
-0.3049413231,
1.9238015278,
3.2582234068
... | -17.907422 | [
[
0.36422559,
0.20745652,
-1.02032628
],
[
-0.08080077,
0.13657865,
0.50489522
],
[
-0.28342481,
-0.34403517,
0.51543106
]
] | [
10.79340686,
-8.93829546,
61.43793669,
-42.87843943,
12.56778152,
0.72127878
] | matpes-20240214_1008631_65 | 0 | PBE | null | -3.990545 | [
1.1030703539,
0.5292463276,
0.6814389178
] | [
10.15954,
9.405498,
6.434962
] | [
0.247024,
0.22122,
0.014764
] | {
"original_mp_id": "mp-1008631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 83,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.326488,
-0.081477,
-0.245011
] | {
"partial_charges": [
0.618313,
-0.480802,
-0.137511
],
"bond_order_sums": [
3.524729,
3.912548,
4.544485
],
"spin_moments": [
0.20198,
0.273946,
0.007083
],
"dipoles": [
[
0.023431,
-0.034311,
0.014998
],
[
-0.023741,
0.057324... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:37.627681+00:00",
"license": null
} | 8 | [
"Al",
"O"
] | 2 | {
"Al": 2,
"O": 6
} | {
"Al": 1,
"O": 3
} | AlO3 | AB3 | Al-O | 95.727508 | 2.601275 | 11.965939 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.9262482934,
0,
0
],
[
3.2737331689,
4.0773713543,
0
],
[
1.9800401003,
-1.6312644174,
3.9616549271
... | -45.541836 | [
[
0.73350217,
1.17643854,
-1.18046958
],
[
-0.00705194,
-1.2217445,
-0.13540421
],
[
-0.04099556,
-0.04600586,
-0.25836079
],
[
0.19312575,
-0.58003781,
0.39717877
],
[
-2.08635663,
-3.15229139,
1.35482725
],
[
-0.0832713,
0.084... | [
59.38384279,
65.48848825,
-9.9689883,
20.91568953,
-48.03870624,
-29.24001548
] | matpes-20240214_1253219_47 | 0 | PBE | null | -4.478367 | [
1.8208628452,
1.2292451559,
0.2656077426,
0.7290352472,
4.0156421494,
1.1805504828,
4.9706470581,
0.8194433902
] | [
0.530176,
0.519052,
7.221008,
6.995716,
6.285396,
7.061669,
6.193363,
7.193621
] | [
0.003642,
0.004757,
-0.405667,
-0.322167,
-0.060441,
0.057513,
-0.193388,
-0.391258
] | {
"original_mp_id": "mp-1253219",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 9,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.493309,
0.420493,
-0.295866,
-0.226068,
0.071891,
-0.239204,
0.066502,
-0.291056
] | {
"partial_charges": [
1.707944,
1.662665,
-0.896478,
-0.711062,
-0.08757,
-0.756671,
-0.057365,
-0.861462
],
"bond_order_sums": [
2.476953,
2.58729,
1.784467,
1.555614,
2.465619,
1.690452,
2.23375,
1.705739
],
"spin_moments": [
0.006435,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:25.921784+00:00",
"license": null
} | 11 | [
"La",
"Mg",
"Mn",
"O",
"Zn"
] | 5 | {
"La": 2,
"Mg": 1,
"Mn": 1,
"Zn": 1,
"O": 6
} | {
"La": 2,
"Mg": 1,
"Mn": 1,
"Zn": 1,
"O": 6
} | La2MgMnZnO6 | ABCD2E6 | La-Mg-Mn-O-Zn | 160.354017 | 5.368884 | 14.577638 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.80984341,
-0.16298235,
2.77277304
],
[
1.68977721,
4.90218513,
2.87039793
],
[
-0.04154632,
0.17495568,
... | -77.753754 | [
[
0.01668613,
0.01866122,
-0.04678271
],
[
-0.00069106,
-0.00571,
-0.03821736
],
[
0.00054463,
-0.02181746,
0.03268277
],
[
0.02873959,
-0.07540887,
-0.0309308
],
[
0.02624239,
0.03137027,
-0.00001045
],
[
-0.13899504,
0.1100960... | [
-8.72803922,
-10.46903528,
-9.94749791,
-0.13480777,
1.24250855,
-1.90569091
] | mp-2222776 | 1.2219 | PBE | -2.428123 | -5.640869 | [
0.0530593066,
0.038647746,
0.0392996392,
0.0864243953,
0.0408993519,
0.1838143861,
0.13441602,
0.1907811324,
0.0622812395,
0.1855756736,
0.1477677246
] | [
8.973897,
8.951452,
6.320912,
11.625855,
10.864555,
7.316996,
7.433606,
7.304873,
7.397534,
7.420366,
7.389953
] | [
0.025822,
0.018606,
0.004037,
4.537231,
0.017576,
0.084287,
0.072407,
0.066166,
0.015648,
0.075324,
0.082555
] | {
"original_mp_id": "mp-2222776",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.190234,
1.194582,
0.722287,
0.555839,
0.634963,
-0.67274,
-0.748155,
-0.694031,
-0.743153,
-0.756471,
-0.683356
] | {
"partial_charges": [
1.762563,
1.801773,
1.367811,
1.039708,
0.844293,
-1.076425,
-1.194427,
-1.071368,
-1.154186,
-1.186749,
-1.132994
],
"bond_order_sums": [
2.716119,
2.698425,
1.554817,
2.292197,
2.736398,
1.99696,
1.855574,
2.02383... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:37.541540+00:00",
"license": null
} | 8 | [
"F",
"Ni"
] | 2 | {
"Ni": 2,
"F": 6
} | {
"Ni": 1,
"F": 3
} | NiF3 | AB3 | F-Ni | 99.10608 | 3.876764 | 12.38826 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7860613687,
0,
0
],
[
-1.8065555348,
2.4185323901,
0
],
[
-1.6972907101,
0.6462975294,
8.5618995382
... | -32.565663 | [
[
-0.13267558,
-0.44569125,
1.13950325
],
[
-0.86391794,
0.46365284,
-0.66736455
],
[
-0.24897466,
0.26509467,
-0.14197604
],
[
0.55150749,
-0.30636667,
-0.03644761
],
[
-0.03642125,
-0.03381457,
0.63719107
],
[
0.14116841,
0.13... | [
3.76285481,
-27.04813514,
22.787032,
-2.49955543,
4.4409195,
-26.36812704
] | matpes-20240214_614777_4 | 0 | PBE | null | -3.671218 | [
1.2307360223,
1.1860453641,
0.3904110159,
0.6319410386,
0.6391262726,
0.2900898249,
0.2173988579,
1.1341146824
] | [
14.339313,
14.445056,
7.56355,
7.543041,
7.497365,
7.488739,
7.528074,
7.594862
] | [
1.922552,
1.046397,
0.229558,
0.029954,
0.080039,
0.290603,
0.303976,
0.128103
] | {
"original_mp_id": "mp-614777",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 360,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.812387,
0.739068,
-0.277904,
-0.263713,
-0.232706,
-0.240983,
-0.268908,
-0.267242
] | {
"partial_charges": [
1.379347,
1.26368,
-0.489275,
-0.450871,
-0.373633,
-0.37978,
-0.448684,
-0.500784
],
"bond_order_sums": [
2.333452,
2.295783,
1.374417,
1.169816,
1.023643,
1.049296,
1.063885,
1.307103
],
"spin_moments": [
2.039692,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.961681+00:00",
"license": null
} | 3 | [
"Fe",
"Sb",
"Ti"
] | 3 | {
"Ti": 1,
"Fe": 1,
"Sb": 1
} | {
"Ti": 1,
"Fe": 1,
"Sb": 1
} | TiFeSb | ABC | Fe-Sb-Ti | 55.638274 | 6.729272 | 18.546091 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7554809135,
0,
0
],
[
-0.7904423706,
3.5155611955,
0
],
[
0.1939585395,
-0.6959246065,
4.2141833315
... | -19.133166 | [
[
0.90179031,
0.13455878,
-1.14218318
],
[
-1.87456185,
-0.82740036,
0.84512902
],
[
0.97277154,
0.69284158,
0.29705416
]
] | [
48.62191918,
16.1502125,
-24.43684396,
-41.27771835,
-22.8403793,
94.71609532
] | matpes-20240214_10755_75 | 0 | PBE | null | -3.997268 | [
1.4614767344,
2.2164874341,
1.2306726201
] | [
8.925453,
14.588875,
5.485673
] | [
0.00208,
-0.000649,
0.000195
] | {
"original_mp_id": "mp-10755",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 63,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.40881,
-0.06338,
-0.34543
] | {
"partial_charges": [
0.778907,
-0.53392,
-0.244987
],
"bond_order_sums": [
3.17347,
4.496024,
4.750081
],
"spin_moments": [
0.002268,
-0.000723,
0.000079
],
"dipoles": [
[
0.052882,
0.000286,
0.014168
],
[
-0.071048,
0.04131,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:51.046904+00:00",
"license": null
} | 2 | [
"Ru",
"Si"
] | 2 | {
"Si": 1,
"Ru": 1
} | {
"Si": 1,
"Ru": 1
} | SiRu | AB | Ru-Si | 26.846349 | 7.988712 | 13.423175 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9610185151,
0,
0
],
[
0.8483804236,
2.7648148168,
0
],
[
0.4604146619,
0.7801472013,
2.4513894679
... | -14.853713 | [
[
0.79982395,
-0.44399934,
0.07040645
],
[
-0.79982395,
0.44399934,
-0.07040645
]
] | [
68.31501349,
1.92782257,
142.0218126,
100.52013625,
144.57974616,
-20.06080965
] | matpes-20240214_381_125 | 0 | PBE | null | -6.169519 | [
0.9175024976,
0.9175024976
] | null | null | {
"original_mp_id": "mp-381",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:10.037761+00:00",
"license": null
} | 3 | [
"Cd",
"N",
"Na"
] | 3 | {
"Na": 1,
"Cd": 1,
"N": 1
} | {
"Na": 1,
"Cd": 1,
"N": 1
} | NaCdN | ABC | Cd-N-Na | 68.062055 | 3.645158 | 22.687352 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1162036016,
0,
0
],
[
1.8932556745,
4.015116469,
0
],
[
0.6861627734,
-0.0324273064,
4.1182249361
... | -8.574408 | [
[
0.09175197,
-0.0286375,
-0.01014448
],
[
-0.42208387,
0.27038118,
0.25138591
],
[
0.3303319,
-0.24174368,
-0.24124143
]
] | [
-87.75534634,
-19.31510862,
-1.94615973,
25.07230007,
-0.32104484,
-44.62480387
] | matpes-20240214_1245735_18 | 0 | PBE | null | -1.735507 | [
0.0966511297,
0.5607634542,
0.4751385046
] | [
6.186099,
11.469529,
6.344372
] | [
-0.000011,
0.00003,
-0.000018
] | {
"original_mp_id": "mp-1245735",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 524,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.308996,
0.44121,
-0.750206
] | {
"partial_charges": [
0.732334,
0.459583,
-1.191918
],
"bond_order_sums": [
0.629503,
2.986415,
2.801958
],
"spin_moments": [
-0.00003,
0.000035,
-0.000004
],
"dipoles": [
[
-0.004039,
0.012466,
0.014272
],
[
-0.00915,
-0.08779... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:07.041206+00:00",
"license": null
} | 3 | [
"Ru",
"Sb",
"Ta"
] | 3 | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | TaSbRu | ABC | Ru-Sb-Ta | 66.891522 | 10.023526 | 22.297174 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2164358781,
0,
0
],
[
2.2752937374,
4.6923541796,
0
],
[
0.062371385,
-0.5656610522,
3.3809192156
... | -22.589518 | [
[
0.19729466,
-0.47603297,
0.26714104
],
[
-0.91560674,
-0.39719861,
0.22532616
],
[
0.71831208,
0.87323158,
-0.4924672
]
] | [
54.81968908,
-2.11236627,
-44.25883845,
15.48013717,
11.74866432,
-40.74711967
] | matpes-20240214_31454_40 | 0 | PBE | null | -5.301512 | [
0.5804282097,
1.0231687625,
1.2333002796
] | null | null | {
"original_mp_id": "mp-31454",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 326,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:18.270575+00:00",
"license": null
} | 5 | [
"Ca",
"Ge",
"N"
] | 3 | {
"Ca": 1,
"Ge": 2,
"N": 2
} | {
"Ca": 1,
"Ge": 2,
"N": 2
} | Ca(GeN)2 | AB2C2 | Ca-Ge-N | 75.270587 | 4.707171 | 15.054117 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5782701643,
0,
0
],
[
0.1793439097,
2.8597575318,
0
],
[
1.9609230292,
-0.3312820714,
7.3556823371
... | -28.059494 | [
[
-0.01538916,
0.07556848,
0.10280989
],
[
-0.20311862,
-0.94589995,
-0.28524487
],
[
0.24828094,
0.50272597,
0.51714157
],
[
-0.18229816,
-0.64861841,
0.51007092
],
[
0.15252499,
1.01622391,
-0.8447775
]
] | [
-1.19074411,
104.02865886,
-45.09836313,
50.81500982,
-11.32472834,
5.90367352
] | matpes-20240214_1246570_4 | 0 | PBE | null | -4.044785 | [
0.1285196284,
1.008636964,
0.7627661696,
0.8450507703,
1.3302721272
] | [
8.545411,
13.22813,
13.159335,
6.535815,
6.53131
] | [
0.000078,
0.000016,
0.000019,
0.000113,
0.00011
] | {
"original_mp_id": "mp-1246570",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 447,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.841719,
0.207649,
0.22466,
-0.619294,
-0.654734
] | {
"partial_charges": [
1.253148,
0.296324,
0.325976,
-0.923828,
-0.95162
],
"bond_order_sums": [
1.596162,
3.834229,
3.930076,
2.839767,
2.781551
],
"spin_moments": [
0.00009,
0.00004,
0.000027,
0.000093,
0.000086
],
"dipoles": [
[
0.01... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:16.601513+00:00",
"license": null
} | 2 | [
"Rb",
"Te"
] | 2 | {
"Rb": 1,
"Te": 1
} | {
"Rb": 1,
"Te": 1
} | RbTe | AB | Rb-Te | 81.205143 | 4.356958 | 40.602571 | {
"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": [
[
3.1195342307,
0,
0
],
[
-1.0140427503,
5.0864825147,
0
],
[
-0.6557981394,
1.0331488228,
5.1177164783
... | -5.273949 | [
[
-0.10406722,
-0.07503602,
-0.11653566
],
[
0.10406722,
0.07503602,
0.11653566
]
] | [
41.26722887,
2.9488614,
0.92829713,
-5.89403055,
-2.16495858,
8.26210206
] | matpes-20240214_1009491_22 | 0 | PBE | null | -2.227348 | [
0.1733232547,
0.1733232547
] | [
8.250359,
6.749641
] | [
0.000006,
0.000039
] | {
"original_mp_id": "mp-1009491",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 726,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.354283,
-0.354283
] | {
"partial_charges": [
0.702427,
-0.702427
],
"bond_order_sums": [
1.153047,
2.378358
],
"spin_moments": [
-0.000002,
0.000047
],
"dipoles": [
[
-0.002363,
0.003461,
0.008276
],
[
-0.006173,
0.037645,
0.046798
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:51.773060+00:00",
"license": null
} | 23 | [
"Mg",
"Mo",
"O"
] | 3 | {
"Mg": 1,
"Mo": 6,
"O": 16
} | {
"Mg": 1,
"Mo": 6,
"O": 16
} | Mg(Mo3O8)2 | AB6C16 | Mg-Mo-O | 316.208688 | 4.494861 | 13.748204 | {
"crystal_system": "Trigonal",
"symbol": "P3m1",
"number": 156,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.089952,
-5.351954,
0
],
[
3.089952,
5.351954,
0
],
[
0,
0,
9.56048
]
],
"pbc": [
... | -186.357349 | [
[
-0.00013756,
-0.00014919,
0.05023867
],
[
-0.03663267,
0.02344136,
-0.13924218
],
[
-0.0000543,
0.85800164,
-0.19738193
],
[
0.03859575,
0.02296553,
-0.13832272
],
[
-0.74283958,
-0.42903429,
-0.19736034
],
[
0.74280842,
-0.42... | [
-125.44931026,
-125.58047676,
-37.97438685,
-0.00971015,
-0.00203888,
0.00976643
] | mp-1373466 | 0 | PBE | -1.742199 | -5.825395 | [
0.0502390798,
0.1458760932,
0.8804126552,
0.1454311602,
0.8802455154,
0.8802167499,
0.146679386,
0.2912824554,
0.7401307054,
0.7403180599,
0.2925751127,
0.2914554644,
0.7397444423,
0.2327898419,
0.4354265682,
0.4388853918,
0.2328470029,
0.2936487514,
0.6438485214,
0.7156243284,... | [
6.253888,
9.649812,
9.649174,
9.649757,
9.644813,
9.644505,
9.648903,
7.108601,
6.89049,
6.890157,
7.109056,
7.109095,
6.890792,
7.060005,
6.877653,
6.877493,
7.054426,
7.015815,
7.019187,
7.008085,
7.054676,
6.879065,
7.014551
] | [
0.000467,
0.249073,
0.001426,
0.236776,
0.001032,
-0.006428,
0.258844,
0.013294,
0.00016,
0.000109,
0.013626,
0.013509,
0.000041,
-0.000162,
0.008696,
0.009105,
-0.000198,
-0.006067,
-0.000107,
0.003073,
0.000144,
0.008432,
-0.000093
] | {
"original_mp_id": "mp-1373466",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.71786,
1.325012,
1.328233,
1.325013,
1.328179,
1.328232,
1.325209,
-0.573323,
-0.514011,
-0.514082,
-0.573286,
-0.57331,
-0.513944,
-0.569963,
-0.515176,
-0.515099,
-0.570079,
-0.546845,
-0.542448,
-0.531688,
-0.569981,
-0.515143,
-0.539359
] | {
"partial_charges": [
1.487957,
1.879222,
1.870609,
1.87922,
1.870566,
1.870622,
1.879359,
-0.920313,
-0.690779,
-0.690861,
-0.920244,
-0.920312,
-0.69071,
-0.871334,
-0.684226,
-0.684122,
-0.871453,
-0.802788,
-0.815714,
-0.819939,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:55.969036+00:00",
"license": null
} | 3 | [
"Al",
"Ni",
"V"
] | 3 | {
"Al": 1,
"V": 1,
"Ni": 1
} | {
"Al": 1,
"V": 1,
"Ni": 1
} | AlVNi | ABC | Al-Ni-V | 40.330752 | 5.624912 | 13.443584 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.615357563,
0,
0
],
[
0.286495434,
2.692852762,
0
],
[
-0.261826222,
0.7124428583,
5.7265444617
... | -18.282018 | [
[
-0.05180096,
0.69007808,
-0.92317756
],
[
-0.29833273,
-0.23825808,
1.02368502
],
[
0.35013368,
-0.45182001,
-0.10050746
]
] | [
6.44117518,
-3.18636465,
31.53588549,
91.24846643,
-57.39196578,
-14.97704794
] | matpes-20240214_961650_28 | 0 | PBE | null | -4.722946 | [
1.1537538313,
1.092565948,
0.5803763131
] | [
1.999798,
10.668219,
17.331983
] | [
0.000037,
0.003019,
0.000564
] | {
"original_mp_id": "mp-961650",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 236,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.551042,
0.331239,
0.219803
] | {
"partial_charges": [
0.33876,
0.036391,
-0.375151
],
"bond_order_sums": [
3.415146,
3.935751,
3.795029
],
"spin_moments": [
0.000017,
0.003083,
0.00052
],
"dipoles": [
[
0.002592,
0.026844,
0.179582
],
[
-0.019092,
-0.019727,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:16.023316+00:00",
"license": null
} | 5 | [
"Ni",
"O",
"Rb"
] | 3 | {
"Rb": 1,
"Ni": 1,
"O": 3
} | {
"Rb": 1,
"Ni": 1,
"O": 3
} | RbNiO3 | ABC3 | Ni-O-Rb | 101.515462 | 3.143247 | 20.303092 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2963121651,
0,
0
],
[
-0.397854206,
4.6607144917,
0
],
[
-1.3915697272,
2.0670542087,
6.6077159187
... | -22.932629 | [
[
-0.10176066,
0.06415018,
-0.30588271
],
[
-0.80991391,
0.0897761,
-1.22508112
],
[
0.07935327,
-0.17992216,
0.03610559
],
[
3.17113078,
-2.0292772,
0.15898151
],
[
-2.33880948,
2.05527307,
1.33587673
]
] | [
85.41926947,
9.81234472,
-17.75894753,
-7.70954532,
-23.88633295,
-25.2803652
] | matpes-20240214_975373_43 | 0 | PBE | null | -3.569168 | [
0.3286863395,
1.4713408987,
0.1999313351,
3.7681973806,
3.3880294883
] | [
8.163798,
15.08584,
7.087872,
6.336006,
6.326485
] | [
0.004022,
0.925882,
0.251424,
0.067469,
0.03505
] | {
"original_mp_id": "mp-975373",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 652,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.801007,
0.465778,
-0.716246,
-0.240404,
-0.310135
] | {
"partial_charges": [
0.80807,
0.623038,
-0.945319,
-0.243403,
-0.242386
],
"bond_order_sums": [
0.989196,
2.700707,
2.232128,
2.414663,
2.421084
],
"spin_moments": [
0.004002,
0.986035,
0.218218,
0.052733,
0.022861
],
"dipoles": [
[
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:57.415962+00:00",
"license": null
} | 2 | [
"La",
"Th"
] | 2 | {
"La": 1,
"Th": 1
} | {
"La": 1,
"Th": 1
} | LaTh | AB | La-Th | 67.743791 | 9.092586 | 33.871895 | {
"crystal_system": "Trigonal",
"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.03195262,
-1.81440775,
-0.01448302
],
[
6.03195262,
1.81440775,
-0.01448302
],
[
5.49361419,
0,
3.081... | -12.247522 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
0.88458203,
1.54945346,
1.52935258,
0,
-0.11560177,
0
] | mp-1222693 | 0 | PBE | 0.040733 | -5.287693 | [
0,
0
] | [
10.667811,
12.332189
] | [
0,
0.000002
] | {
"original_mp_id": "mp-1222693",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.001193,
0.001193
] | {
"partial_charges": [
0.114467,
-0.114467
],
"bond_order_sums": [
3.329882,
4.165987
],
"spin_moments": [
0,
0.000002
],
"dipoles": [
[
0,
0,
0
],
[
0,
0,
0
]
],
"rsquared_moments": [
73.296827,
97.291789
],
"rcub... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.548774+00:00",
"license": null
} | 4 | [
"Ge",
"Ir",
"Zn"
] | 3 | {
"Zn": 1,
"Ge": 1,
"Ir": 2
} | {
"Zn": 1,
"Ge": 1,
"Ir": 2
} | ZnGeIr2 | ABC2 | Ge-Ir-Zn | 60.107265 | 14.434252 | 15.026816 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8658019129,
0,
0
],
[
-0.2049982686,
15.4079711145,
0
],
[
0.8508992697,
5.4796942003,
1.3612420036
... | -23.409249 | [
[
0.26082783,
-0.15540611,
-0.11483499
],
[
0.28968611,
-0.3838363,
-0.01303857
],
[
-0.42845334,
0.60683742,
0.04020868
],
[
-0.1220606,
-0.06759502,
0.08766488
]
] | [
7.41450218,
87.31483375,
-11.36714789,
0.14208772,
1.40401656,
60.48045238
] | matpes-20240214_1096698_6 | 0 | PBE | null | -4.940787 | [
0.3246063629,
0.4810596136,
0.7439359225,
0.164781698
] | [
11.496102,
13.46922,
9.572747,
9.461931
] | [
-0.000137,
-0.000134,
-0.000124,
-0.00003
] | {
"original_mp_id": "mp-1096698",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 164,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.157304,
-0.396283,
0.082489,
0.15649
] | {
"partial_charges": [
0.284035,
0.197095,
-0.300545,
-0.180585
],
"bond_order_sums": [
3.079602,
4.274428,
4.99304,
4.675556
],
"spin_moments": [
-0.000161,
-0.000165,
-0.000093,
-0.000006
],
"dipoles": [
[
0.013261,
-0.01705,
0.009824... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:33.140627+00:00",
"license": null
} | 32 | [
"Ba",
"F",
"Te"
] | 3 | {
"Ba": 4,
"Te": 4,
"F": 24
} | {
"Ba": 1,
"Te": 1,
"F": 6
} | BaTeF6 | ABC6 | Ba-F-Te | 513.161557 | 4.904554 | 16.036299 | {
"crystal_system": "Orthorhombic",
"symbol": "Fdd2",
"number": 43,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.00035418,
7.56387765,
7.62516646
],
[
4.44864303,
-0.00012436,
7.62548091
],
[
4.44857201,
7.56416599,
... | -159.082117 | [
[
-0.06208506,
0.03209417,
-0.09306072
],
[
-0.05792879,
-0.02940792,
0.09502026
],
[
-0.05941016,
0.03193094,
0.09588436
],
[
-0.05989953,
-0.02687586,
-0.09504856
],
[
0.56854843,
0.36827569,
0.38228282
],
[
0.56341721,
-0.374... | [
34.61406766,
33.85309805,
31.3475426,
0.02475117,
-0.00585048,
-0.00788808
] | mp-556778 | 5.3387 | PBE | -2.800937 | -4.39072 | [
0.1163825074,
0.1151061262,
0.1172303823,
0.1155183721,
0.7778267516,
0.7689443515,
0.7810047809,
0.7691602075,
0.4197441307,
0.4210549129,
0.6562809011,
0.4018718357,
0.5107904358,
0.6583126435,
0.090614791,
0.3990081334,
0.4015072808,
0.4040497193,
0.4153641172,
0.0905866955,... | [
8.271576,
8.272919,
8.274318,
8.273515,
3.399351,
3.402871,
3.402663,
3.396789,
7.710562,
7.720936,
7.669533,
7.705843,
7.696549,
7.665812,
7.822053,
7.702465,
7.703069,
7.703738,
7.713248,
7.823874,
7.666696,
7.824422,
7.66875,
7.696961,
7.697383,
7.700387,
7.711... | [
0,
0,
-0.000002,
-0.000001,
-0.000002,
0,
-0.000001,
-0.000001,
0.000001,
-0.000001,
0,
0.000001,
0,
0,
0.000001,
0,
0,
-0.000001,
0.000001,
0,
0,
0.000002,
0.000001,
0,
0,
0,
0,
0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-556778",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.854759,
0.854757,
0.856596,
0.854441,
1.000693,
1.001463,
1.001768,
1.001585,
-0.280902,
-0.287892,
-0.232387,
-0.253537,
-0.274374,
-0.231669,
-0.527852,
-0.253166,
-0.252873,
-0.253129,
-0.281949,
-0.527626,
-0.232206,
-0.528101,
-0.231748,
-0.274706,
-0.27485,
... | {
"partial_charges": [
1.498436,
1.498706,
1.498781,
1.498056,
1.598619,
1.599071,
1.598756,
1.598121,
-0.499617,
-0.504575,
-0.424491,
-0.475906,
-0.4648,
-0.424628,
-0.727683,
-0.476066,
-0.476102,
-0.475608,
-0.499783,
-0.727572,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:40.893090+00:00",
"license": null
} | 30 | [
"Bi",
"In",
"S"
] | 3 | {
"In": 8,
"Bi": 4,
"S": 18
} | {
"In": 4,
"Bi": 2,
"S": 9
} | In4Bi2S9 | A2B4C9 | Bi-In-S | 728.730558 | 5.313036 | 24.291019 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/m",
"number": 11,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.94177848,
0,
0
],
[
0,
11.25757388,
-0.00461867
],
[
0,
1.20603397,
16.42165318
]
],
"p... | -124.554065 | [
[
0,
-0.01922966,
-0.01572278
],
[
0,
0.02510079,
0.00440144
],
[
0,
0.01922966,
0.01572278
],
[
0,
-0.02510079,
-0.00440144
],
[
0,
-0.05180561,
-0.01328985
],
[
0,
-0.0091467,
-0.0211428
],
[
0,
0.0091467,
... | [
16.94125388,
16.07579112,
17.77277861,
0.02839706,
0,
0
] | mp-27195 | 1.7081 | PBE | -0.478242 | -3.388175 | [
0.0248391955,
0.0254837661,
0.0248391955,
0.0254837661,
0.053483094,
0.0230364952,
0.0230364952,
0.053483094,
0.1829852315,
0.2000577979,
0.1829852315,
0.2000577979,
0.1668115187,
0.1375060808,
0.1668115187,
0.1632182024,
0.1364762557,
0.1697977469,
0.0441620603,
0.1509007477,
... | [
11.701432,
11.706851,
11.701432,
11.706851,
11.764295,
11.688749,
11.688749,
11.764295,
3.765512,
3.794441,
3.765512,
3.794441,
6.910005,
6.78154,
6.910005,
6.807277,
6.863275,
6.831008,
6.896932,
6.88424,
6.831472,
6.807277,
6.88424,
6.831008,
6.77297,
6.831472,
... | [
0.000001,
0,
0.000001,
0,
0,
0,
0,
0,
0.000001,
0,
0.000001,
0,
0,
0,
0,
0,
0,
-0.000001,
0,
0,
0,
0,
0,
-0.000001,
-0.000001,
0,
0,
0,
0,
-0.000001
] | {
"original_mp_id": "mp-27195",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.352044,
0.359452,
0.352044,
0.359452,
0.381842,
0.351182,
0.351182,
0.381842,
0.488732,
0.49474,
0.488732,
0.49474,
-0.294094,
-0.26844,
-0.294094,
-0.248974,
-0.271779,
-0.265092,
-0.261868,
-0.302543,
-0.267656,
-0.248974,
-0.302543,
-0.265091,
-0.247547,
-0.267... | {
"partial_charges": [
0.950288,
0.963792,
0.950288,
0.963792,
0.899154,
1.020996,
1.020996,
0.899154,
0.963151,
0.929507,
0.96315,
0.929507,
-0.700032,
-0.57542,
-0.700032,
-0.590066,
-0.677764,
-0.639878,
-0.679734,
-0.716488,
-0.59... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.508899+00:00",
"license": null
} | 10 | [
"Al",
"Cl",
"Cs",
"K"
] | 4 | {
"Cs": 2,
"K": 1,
"Al": 1,
"Cl": 6
} | {
"Cs": 2,
"K": 1,
"Al": 1,
"Cl": 6
} | Cs2KAlCl6 | ABC2D6 | Al-Cl-Cs-K | 315.539706 | 2.866023 | 31.553971 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
5.403494,
5.403494
],
[
5.403494,
0,
5.403494
],
[
5.403494,
5.403494,
0
]
],
"pbc": [... | -35.99032 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00062161,
0,
0
],
[
0,
0,
-0.00062161
],
[
0.00062161,
0,
0
],
[
0,
-0.00062161,
0
],
[
0,
0.00062161,
0
],
[
0... | [
0.35646775,
0.35646775,
0.35646775,
0,
0,
0
] | mp-1113059 | 4.5111 | PBE | -1.849582 | -3.377654 | [
0,
0,
0,
0,
0.00062161,
0.00062161,
0.00062161,
0.00062161,
0.00062161,
0.00062161
] | [
8.119633,
8.119633,
8.164608,
0.68169,
7.819074,
7.819072,
7.819073,
7.819072,
7.819072,
7.819072
] | [
0.000012,
0.000012,
0.000007,
0.000008,
-0.000007,
-0.000007,
-0.000007,
-0.000007,
-0.000007,
-0.000007
] | {
"original_mp_id": "mp-1113059",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.515625,
0.515631,
0.565348,
0.107531,
-0.284022,
-0.284022,
-0.284022,
-0.284023,
-0.284023,
-0.284023
] | {
"partial_charges": [
0.859222,
0.859228,
0.880034,
1.377636,
-0.662686,
-0.662686,
-0.662686,
-0.662687,
-0.662687,
-0.662687
],
"bond_order_sums": [
0.72092,
0.720918,
0.786248,
2.695665,
1.248717,
1.248717,
1.248717,
1.248717,
1.24871... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.919046+00:00",
"license": null
} | 12 | [
"Fe",
"O",
"Se",
"Tl"
] | 4 | {
"Tl": 1,
"Fe": 1,
"Se": 2,
"O": 8
} | {
"Tl": 1,
"Fe": 1,
"Se": 2,
"O": 8
} | TlFe(SeO4)2 | ABC2D8 | Fe-O-Se-Tl | 165.570516 | 5.47738 | 13.797543 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0913624033,
0,
0
],
[
-0.3886823027,
3.4722319236,
0
],
[
-1.2726322764,
-2.1131086019,
9.3657005133
... | -60.164253 | [
[
2.58143879,
-1.04335347,
-1.41407237
],
[
0.04910568,
-0.48198937,
0.3600521
],
[
-0.33938311,
0.18975166,
0.27510095
],
[
1.0600038,
-0.77837635,
1.52209649
],
[
2.05115436,
-0.37247714,
0.43950032
],
[
-0.83460498,
-1.350505... | [
110.68589102,
73.95282803,
60.08293692,
20.25123446,
-19.41766016,
-34.17469158
] | matpes-20240214_1208026_2 | 0 | PBE | null | -3.561403 | [
3.1228213778,
0.6036245814,
0.4763057007,
2.0115306419,
2.1305243391,
1.6162877219,
0.5251772825,
2.4594837227,
0.7473440798,
1.3188161725,
2.6660610159,
1.6498105525
] | [
11.690976,
12.474445,
3.627825,
3.772421,
7.023362,
6.944713,
6.89677,
6.989678,
6.884152,
6.874539,
6.924579,
6.896541
] | [
-0.050974,
3.670372,
-0.013671,
-0.043026,
0.071166,
0.013716,
-0.025103,
0.102987,
0.180102,
0.012082,
-0.01879,
0.139572
] | {
"original_mp_id": "mp-1208026",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 261,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.583428,
0.751818,
0.760423,
0.755146,
-0.39656,
-0.343966,
-0.341817,
-0.362372,
-0.348722,
-0.353641,
-0.345176,
-0.358562
] | {
"partial_charges": [
1.154527,
1.159442,
1.527638,
1.530266,
-0.761063,
-0.708675,
-0.717537,
-0.643371,
-0.606228,
-0.625513,
-0.674452,
-0.635033
],
"bond_order_sums": [
2.55475,
2.419594,
5.06728,
4.541281,
2.28546,
2.224662,
1.97011... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:47.392506+00:00",
"license": null
} | 36 | [
"F",
"N",
"O",
"V"
] | 4 | {
"V": 4,
"N": 4,
"O": 24,
"F": 4
} | {
"V": 1,
"N": 1,
"O": 6,
"F": 1
} | VNO6F | ABCD6 | F-N-O-V | 854.840113 | 1.398167 | 23.745559 | {
"crystal_system": "Orthorhombic",
"symbol": "P222_1",
"number": 17,
"point_group": "222",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.078937,
0,
0
],
[
0,
9.463542,
0
],
[
0,
0,
11.180905
]
],
"pbc": [
true,
t... | -186.823564 | [
[
0,
0,
-0.43997007
],
[
0,
0,
0.43997007
],
[
0,
0,
0.45904293
],
[
0,
0,
-0.45904293
],
[
0,
-0.00419636,
0
],
[
0,
0.00419636,
0
],
[
0,
-0.05999698,
0
],
[
0,
0.05999698,
0
],
[
0.... | [
-8.50674934,
-26.20799171,
-17.82897895,
0,
0,
0
] | matpes-20240214_1216861_0 | 0.0433 | PBE | null | -3.360957 | [
0.43997007,
0.43997007,
0.45904293,
0.45904293,
0.00419636,
0.00419636,
0.05999698,
0.05999698,
0.5089193842,
0.5089193842,
0.5089193842,
0.5089193842,
0.576628012,
0.576628012,
0.576628012,
0.576628012,
0.6247755047,
0.6247755047,
0.6247755047,
0.6247755047,
0.07488392,
0.... | [
9.066817,
9.066817,
9.015027,
9.015002,
4.998413,
4.998413,
5.006766,
5.006766,
6.204729,
6.204729,
6.204726,
6.204726,
6.236023,
6.236023,
6.236024,
6.236024,
6.332295,
6.332295,
6.3323,
6.3323,
6.149174,
6.149178,
6.319377,
6.319377,
6.319363,
6.319363,
6.185883... | [
-0.852591,
-0.852591,
-0.903558,
-0.903557,
2.932707,
2.932707,
2.859795,
2.859795,
0.498525,
0.498525,
0.498524,
0.498524,
0.470453,
0.470453,
0.470453,
0.470453,
0.263444,
0.263444,
0.263445,
0.263445,
-0.176575,
-0.176575,
0.281938,
0.281938,
0.281939,
0.281939,
... | {
"original_mp_id": "mp-1216861",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.272807,
1.272808,
1.326621,
1.326617,
0.015356,
0.015355,
0.029842,
0.029842,
-0.142332,
-0.142363,
-0.142368,
-0.142359,
-0.160621,
-0.160597,
-0.160592,
-0.160598,
-0.241492,
-0.241492,
-0.241496,
-0.241495,
-0.103905,
-0.103907,
-0.235693,
-0.235691,
-0.235694,
... | {
"partial_charges": [
1.339742,
1.339747,
1.496367,
1.496355,
0.021899,
0.021898,
0.002541,
0.002542,
-0.130224,
-0.130293,
-0.130301,
-0.130287,
-0.158583,
-0.158519,
-0.158512,
-0.158523,
-0.246925,
-0.246924,
-0.24693,
-0.246928,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:21.061733+00:00",
"license": null
} | 3 | [
"Ca",
"O"
] | 2 | {
"Ca": 1,
"O": 2
} | {
"Ca": 1,
"O": 2
} | CaO2 | AB2 | Ca-O | 46.437284 | 2.577376 | 15.479095 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.176498073,
0,
0
],
[
-0.0381389759,
4.4935261451,
0
],
[
-0.1444945191,
0.5304372522,
3.2533511686
... | -17.302594 | [
[
0.06198889,
-0.26225681,
0.44530082
],
[
-0.0572437,
0.32227149,
0.28210663
],
[
-0.00474519,
-0.06001468,
-0.72740745
]
] | [
58.82936133,
-5.87142778,
3.54579199,
-18.06240924,
14.93642672,
4.13317136
] | matpes-20240214_1181909_52 | 2.2874 | PBE | null | -4.727605 | [
0.5204940703,
0.4321109871,
0.7298944286
] | [
8.452391,
6.762721,
6.784887
] | [
-0.000063,
0.000032,
0.000036
] | {
"original_mp_id": "mp-1181909",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 36,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.990383,
-0.466638,
-0.523744
] | {
"partial_charges": [
1.296175,
-0.638518,
-0.657657
],
"bond_order_sums": [
1.639948,
1.839399,
1.931266
],
"spin_moments": [
-0.000042,
0.000024,
0.000024
],
"dipoles": [
[
-0.000845,
0.009717,
-0.009215
],
[
-0.010925,
0.044... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.664626+00:00",
"license": null
} | 12 | [
"Fe",
"Ta"
] | 2 | {
"Ta": 4,
"Fe": 8
} | {
"Ta": 1,
"Fe": 2
} | TaFe2 | AB2 | Fe-Ta | 170.205283 | 11.420013 | 14.183774 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9501379424,
0,
0
],
[
-1.3669561087,
5.5800382847,
0
],
[
-0.3701054492,
-3.3648262148,
6.1619554616
... | -107.727635 | [
[
-1.48350651,
0.26958298,
0.17054426
],
[
1.40661469,
-0.33108286,
-0.1309245
],
[
-1.04251321,
0.25743889,
1.05826447
],
[
0.74196126,
-0.19257409,
-0.98843189
],
[
-1.19096954,
-0.08892233,
0.83859768
],
[
0.54354131,
0.40330... | [
49.68752058,
32.26154896,
73.26910242,
179.69494525,
48.65162244,
-113.02261373
] | matpes-20240214_568077_6 | 0 | PBE | null | -5.58477 | [
1.5174161898,
1.4509727671,
1.5076578735,
1.250835278,
1.4593017833,
0.7472006041,
1.7828771966,
0.3500740356,
0.5477735741,
0.6771608946,
0.62352524,
0.5967144115
] | [
10.188027,
10.181826,
10.2383,
10.242899,
14.300652,
14.522155,
14.314605,
14.28771,
14.543994,
14.427264,
14.323838,
14.42873
] | [
-0.372338,
-0.375656,
-0.343089,
-0.351196,
1.612299,
1.023022,
1.441549,
1.673952,
1.113886,
1.460053,
1.581247,
1.41287
] | {
"original_mp_id": "mp-568077",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 410,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.085698,
0.092223,
0.070294,
0.078436,
-0.028392,
-0.062358,
-0.039671,
-0.026785,
-0.063849,
-0.03475,
-0.036106,
-0.03474
] | {
"partial_charges": [
0.42952,
0.423218,
0.428627,
0.440465,
-0.163669,
-0.309964,
-0.177105,
-0.125202,
-0.311836,
-0.254484,
-0.137742,
-0.241828
],
"bond_order_sums": [
5.237681,
5.187689,
5.407437,
5.347384,
4.26475,
4.400393,
4.3312... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.918066+00:00",
"license": null
} | 2 | [
"K",
"P"
] | 2 | {
"K": 1,
"P": 1
} | {
"K": 1,
"P": 1
} | KP | AB | K-P | 56.168151 | 2.07159 | 28.084076 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.815548424,
0,
0
],
[
-1.4795880507,
6.8941923477,
0
],
[
2.0456399151,
2.6036868533,
1.4009287778
... | -5.868703 | [
[
0.29641924,
-0.18598167,
-0.05954571
],
[
-0.29641924,
0.18598167,
0.05954571
]
] | [
4.04064502,
-38.77923263,
-25.97854867,
4.19997804,
8.26108783,
-22.62008932
] | matpes-20240214_1057787_8 | 0 | PBE | null | -1.901618 | [
0.354963715,
0.354963715
] | [
8.269045,
5.730955
] | [
0.000025,
0.000072
] | {
"original_mp_id": "mp-1057787",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 162,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.518737,
-0.518737
] | {
"partial_charges": [
0.701655,
-0.701655
],
"bond_order_sums": [
0.97509,
1.690288
],
"spin_moments": [
0.000049,
0.000047
],
"dipoles": [
[
-0.018718,
0.011461,
0.005479
],
[
-0.025314,
0.016197,
0.010739
]
],
"rsquared_mom... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:39.836161+00:00",
"license": null
} | 10 | [
"H",
"Nb",
"Sn"
] | 3 | {
"Nb": 6,
"Sn": 2,
"H": 2
} | {
"Nb": 3,
"Sn": 1,
"H": 1
} | Nb3SnH | ABC3 | H-Nb-Sn | 170.619107 | 7.755525 | 17.061911 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5084361714,
0,
0
],
[
-1.942525936,
6.1178912343,
0
],
[
0.2915067587,
0.9481441219,
6.1858585679
... | -71.10471 | [
[
-0.42159039,
0.1757496,
0.18591565
],
[
0.09489238,
0.25983352,
0.03196373
],
[
-0.06822596,
-0.62376793,
0.07223292
],
[
0.18674273,
0.20069655,
-0.15405542
],
[
0.10271306,
0.20525167,
-0.04474889
],
[
0.69090104,
0.21660763... | [
8.52129966,
11.03860419,
8.21056521,
-74.37058224,
-61.71122782,
132.61458265
] | matpes-20240214_1220590_8 | 0 | PBE | null | -5.230206 | [
0.4931440031,
0.2784595158,
0.6316318602,
0.3144598938,
0.2338390128,
0.8546176466,
0.6389709301,
0.560752396,
0.7343514115,
0.1107551029
] | [
10.802479,
10.699608,
10.768841,
10.717028,
10.625728,
10.645926,
14.381333,
14.336054,
1.504533,
1.518469
] | [
0.000024,
-0.000014,
-0.000006,
-0.000042,
0.00003,
0.000037,
0.000021,
0.000022,
0.000016,
0.000007
] | {
"original_mp_id": "mp-1220590",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 980,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.115669,
0.170027,
0.135689,
0.157181,
0.129419,
0.139825,
-0.337674,
-0.358666,
-0.068085,
-0.083385
] | {
"partial_charges": [
0.043329,
0.055285,
0.051217,
0.06498,
0.114474,
0.108346,
-0.06739,
-0.036679,
-0.158529,
-0.175034
],
"bond_order_sums": [
4.575631,
4.428931,
4.399114,
4.544826,
4.669083,
4.756571,
4.15309,
4.266968,
1.361336,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:37.974631+00:00",
"license": null
} | 20 | [
"Mo",
"Sb"
] | 2 | {
"Sb": 14,
"Mo": 6
} | {
"Sb": 7,
"Mo": 3
} | Sb7Mo3 | A3B7 | Mo-Sb | 445.251821 | 8.504163 | 22.262591 | {
"crystal_system": "Cubic",
"symbol": "Im-3m",
"number": 229,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.85536334,
1e-8,
-2.77729028
],
[
-3.92768116,
6.80294402,
-2.77729028
],
[
0,
0,
8.33187085
]
... | -123.572728 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05710001,
0.0989001,
0.0403758
],
[
0.1142,
0,
-0.0403758
],
[
-0.05709999,
0.0989001,
-0.0403... | [
13.33281672,
13.332816,
13.33281614,
1e-8,
1e-8,
0.00000102
] | mp-1521 | 0 | PBE | -0.004502 | -3.796852 | [
0,
0,
0,
0,
0,
0,
0.1211273964,
0.1211273925,
0.1211273869,
0.12112739,
0.1211273869,
0.12112739,
0.1211273925,
0.1211273964,
0.0849270904,
0.0849270921,
0.0849270921,
0.0849270904,
0.0849270904,
0.0849270904
] | [
5.141568,
5.141568,
5.141568,
5.141568,
5.141568,
5.141568,
5.013465,
5.021886,
5.021082,
5.021123,
5.02184,
5.02188,
5.021129,
5.007543,
11.826844,
11.840038,
11.826844,
11.826844,
11.840038,
11.840038
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006
] | {
"original_mp_id": "mp-1521",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.185854,
-0.185853,
-0.185853,
-0.185851,
-0.185851,
-0.185849,
-0.140576,
-0.14051,
-0.14051,
-0.14051,
-0.140502,
-0.140502,
-0.140502,
-0.14056,
0.373215,
0.373215,
0.373213,
0.373215,
0.373213,
0.373213
] | {
"partial_charges": [
-0.041522,
-0.041521,
-0.041521,
-0.041517,
-0.041517,
-0.041516,
0.011086,
0.011048,
0.011048,
0.011047,
0.011058,
0.011059,
0.011058,
0.011107,
0.02677,
0.02677,
0.026763,
0.026768,
0.026766,
0.026763
],
"bond... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.244710+00:00",
"license": null
} | 14 | [
"K",
"O",
"S"
] | 3 | {
"K": 4,
"S": 2,
"O": 8
} | {
"K": 2,
"S": 1,
"O": 4
} | K2SO4 | AB2C4 | K-O-S | 273.724043 | 2.114277 | 19.551717 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.4317633981,
0,
0
],
[
-0.5326488375,
5.8431652755,
0
],
[
-2.5662170685,
0.6576894798,
7.2834092765
... | -71.01871 | [
[
-0.09160532,
-0.18539645,
0.06827266
],
[
0.03064816,
0.05574566,
0.04626431
],
[
0.16165559,
-0.0129248,
0.09316099
],
[
0.17504546,
0.67351453,
-0.3109554
],
[
0.21169469,
0.97532692,
-4.18404659
],
[
0.01145971,
-1.81070045... | [
18.04514256,
14.93343187,
35.42478847,
5.62480117,
-0.74606267,
-1.18098738
] | matpes-20240214_562631_0 | 1.8288 | PBE | null | -4.010609 | [
0.2177717485,
0.0786592315,
0.1870255338,
0.7622046943,
4.3014326811,
2.9149735027,
1.7038960239,
2.1091700237,
1.0601880371,
1.9551071454,
0.0570483647,
1.0492903643,
0.9668795183,
1.0160022293
] | [
8.120449,
8.130952,
8.129774,
8.143181,
3.777813,
2.182742,
7.406154,
7.277075,
7.304254,
6.646374,
7.401303,
7.420046,
7.363422,
6.696462
] | [
0.000021,
0.000025,
0.000023,
0.000024,
0.000023,
0.000002,
0.000023,
0.000027,
0.000024,
0.000019,
0.000026,
0.000022,
0.000024,
0.000023
] | {
"original_mp_id": "mp-562631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.77422,
0.75681,
0.806591,
0.846344,
0.310831,
0.413734,
-0.47229,
-0.366286,
-0.499462,
-0.324406,
-0.514855,
-0.60601,
-0.481225,
-0.643996
] | {
"partial_charges": [
0.885373,
0.852263,
0.86391,
0.853408,
0.637275,
1.410438,
-0.735601,
-0.629581,
-0.605369,
-0.342245,
-0.812084,
-0.826124,
-0.820868,
-0.730795
],
"bond_order_sums": [
0.647588,
0.627962,
0.638462,
0.688865,
5.307... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:50.470706+00:00",
"license": null
} | 4 | [
"Ce",
"Hg",
"Sn"
] | 3 | {
"Ce": 2,
"Sn": 1,
"Hg": 1
} | {
"Ce": 2,
"Sn": 1,
"Hg": 1
} | Ce2SnHg | ABC2 | Ce-Hg-Sn | 118.357975 | 8.411316 | 29.589494 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.3859531307,
0,
0
],
[
-1.6253401476,
2.8373026809,
0
],
[
-2.0743216418,
0.3373222915,
7.7451402613
... | -16.604099 | [
[
-0.14950657,
0.10040743,
0.50093242
],
[
-0.08865311,
-0.59193673,
-0.51890624
],
[
-0.07953249,
-0.00810093,
-0.48104922
],
[
0.31769216,
0.49963024,
0.49902304
]
] | [
17.56451902,
15.10490495,
22.37212897,
39.91204186,
32.07681409,
-8.07660031
] | matpes-20240214_1183747_2 | 0 | PBE | null | -3.260272 | [
0.5323224172,
0.7921566462,
0.4876467924,
0.7743272433
] | [
10.989864,
11.054496,
14.974651,
12.980989
] | [
1.316339,
1.230447,
0.05145,
0.185568
] | {
"original_mp_id": "mp-1183747",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 84,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.104314,
0.160471,
-0.327681,
0.062896
] | {
"partial_charges": [
0.688475,
0.718132,
-0.733896,
-0.672711
],
"bond_order_sums": [
3.223743,
3.423373,
3.450587,
3.26352
],
"spin_moments": [
1.419157,
1.309316,
0.005385,
0.049946
],
"dipoles": [
[
-0.013299,
-0.014767,
0.091282
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:17.546117+00:00",
"license": null
} | 28 | [
"Br",
"Os",
"Pr"
] | 3 | {
"Pr": 12,
"Os": 4,
"Br": 12
} | {
"Pr": 3,
"Os": 1,
"Br": 3
} | Pr3OsBr3 | AB3C3 | Br-Os-Pr | 901.816859 | 6.280137 | 32.207745 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.5986029126,
0,
0
],
[
-3.5731235738,
9.8514441853,
0
],
[
-3.5774429926,
-4.84047998,
8.637137384
... | -164.212802 | [
[
-0.46908617,
-1.33150076,
-0.65301635
],
[
-0.46011737,
0.21182407,
0.77943506
],
[
-0.28081893,
0.0287552,
0.03135485
],
[
0.2537053,
-0.52744885,
0.37837357
],
[
0.16223284,
0.66159047,
-0.16928223
],
[
-0.31439658,
0.054977... | [
-6.71628385,
-4.77693376,
-14.55872313,
-1.76155983,
5.78454056,
0.80032231
] | matpes-20240214_1209814_0 | 0 | PBE | null | -4.44408 | [
1.5554312785,
0.92956788,
0.2840233434,
0.6969470762,
0.7019101921,
0.56576764,
0.6701600793,
0.6367432992,
0.6246625356,
0.4374506738,
0.4324483112,
0.7774579659,
0.5495884286,
0.6607396917,
0.6965220835,
1.1118021769,
0.3783712661,
0.1993395109,
0.6894096196,
0.3965552771,
... | [
11.557672,
11.64406,
11.696112,
11.601071,
11.657802,
11.675429,
11.631251,
11.684961,
11.649805,
11.652061,
11.602386,
11.646,
15.830199,
15.879836,
15.884482,
15.834764,
7.737405,
7.738909,
7.743719,
7.745649,
7.725222,
7.736338,
7.751186,
7.749803,
7.738206,
7.72... | [
-2.208061,
2.447804,
2.365578,
2.39565,
2.469314,
2.393567,
2.401412,
-2.105231,
2.44133,
2.465724,
-2.05708,
2.368555,
0.086441,
0.217398,
0.122352,
0.100056,
0.027819,
0.030584,
0.038895,
0.048636,
0.044129,
0.051505,
0.04792,
0.032875,
0.033355,
0.035521,
0.056... | {
"original_mp_id": "mp-1209814",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.392728,
0.332841,
0.297357,
0.348845,
0.318452,
0.30614,
0.35248,
0.307405,
0.33066,
0.333174,
0.34315,
0.334522,
-0.472744,
-0.482479,
-0.493096,
-0.471819,
-0.177331,
-0.17034,
-0.167338,
-0.158065,
-0.173479,
-0.175027,
-0.178342,
-0.173769,
-0.185605,
-0.17684... | {
"partial_charges": [
1.156296,
1.173119,
1.195957,
1.212154,
1.136789,
1.17355,
1.172948,
1.145349,
1.270726,
1.279488,
1.250305,
1.247258,
-2.012163,
-2.046659,
-2.080397,
-2.000754,
-0.526281,
-0.524455,
-0.521187,
-0.535518,
-0.5... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:13.227936+00:00",
"license": null
} | 9 | [
"Br",
"K",
"Pt"
] | 3 | {
"K": 2,
"Pt": 1,
"Br": 6
} | {
"K": 2,
"Pt": 1,
"Br": 6
} | K2PtBr6 | AB2C6 | Br-K-Pt | 278.63005 | 4.48586 | 30.958894 | {
"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": [
[
6.34909217,
0,
3.66565022
],
[
2.11636338,
5.98598142,
3.66565022
],
[
0,
0,
7.33129942
]
],
... | -27.013592 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.05388454,
0.07620424,
0.09333074
],
[
-0.10776906,
-0.07620424,
-1e-8
],
[
-0.05388454,
0.07620424,
-0.09333074
],
[
0.10776906,
0.07620424,
1e-8
],
[
0.053... | [
11.47748778,
11.47748746,
11.4774855,
6.5e-7,
9.2e-7,
-0.0000013
] | mp-27691 | 1.1916 | PBE | -0.997435 | -2.754817 | [
0,
0,
0,
0.131989609,
0.1319896075,
0.131989609,
0.1319896075,
0.131989609,
0.131989609
] | [
8.131721,
8.131721,
9.485859,
7.371395,
7.371006,
7.374913,
7.379237,
7.37532,
7.378829
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-27691",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.332501,
0.332501,
0.52747,
-0.198747,
-0.198746,
-0.198745,
-0.198745,
-0.198744,
-0.198744
] | {
"partial_charges": [
0.813381,
0.813381,
0.657139,
-0.380652,
-0.380651,
-0.38065,
-0.38065,
-0.380649,
-0.380649
],
"bond_order_sums": [
0.592102,
0.592102,
4.329181,
1.598969,
1.598969,
1.598969,
1.598969,
1.598969,
1.598968
],
"spin_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:56.011960+00:00",
"license": null
} | 9 | [
"Cr",
"La",
"O",
"Sb"
] | 4 | {
"La": 1,
"Cr": 1,
"Sb": 1,
"O": 6
} | {
"La": 1,
"Cr": 1,
"Sb": 1,
"O": 6
} | LaCrSbO6 | ABCD6 | Cr-La-O-Sb | 115.78502 | 5.860797 | 12.865002 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.5244731977,
0,
0
],
[
-0.9250009018,
3.1750372692,
0
],
[
-3.1334394296,
0.9348036184,
5.5893086823
... | -62.433753 | [
[
-0.59500668,
-0.04440586,
-0.48764634
],
[
-0.57031315,
0.00462853,
0.51425518
],
[
1.67652275,
0.02225578,
0.78112458
],
[
0.25881056,
-0.79237663,
-0.6765373
],
[
-1.28228033,
0.00262372,
-0.43799613
],
[
0.81699605,
0.07400... | [
-23.60795887,
-15.60074785,
62.547504,
34.22461559,
18.25646218,
-10.65062332
] | matpes-20240214_1040816_2 | 0 | PBE | null | -5.071994 | [
0.7705866483,
0.7679432938,
1.8496971267,
1.0735671139,
1.3550241099,
0.8510427865,
1.0968829825,
0.75436744,
1.2864456089
] | [
8.906559,
10.176664,
2.693266,
7.07548,
7.161552,
7.067058,
6.779656,
7.088186,
7.051579
] | [
0.028111,
1.846943,
0.064336,
0.016793,
0.033465,
-0.024996,
-0.142961,
0.037465,
-0.049074
] | {
"original_mp_id": "mp-1040816",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 97,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.207424,
1.087092,
0.85624,
-0.4745,
-0.574041,
-0.507943,
-0.490809,
-0.539322,
-0.564141
] | {
"partial_charges": [
1.824869,
1.691651,
1.655199,
-0.84569,
-0.956702,
-0.816291,
-0.663271,
-0.846148,
-1.043617
],
"bond_order_sums": [
2.529307,
2.826272,
4.436555,
2.018387,
2.16447,
2.070418,
1.965562,
1.944419,
2.046373
],
"spin_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.705769+00:00",
"license": null
} | 2 | [
"Be",
"Pd"
] | 2 | {
"Be": 1,
"Pd": 1
} | {
"Be": 1,
"Pd": 1
} | BePd | AB | Be-Pd | 25.108759 | 7.633975 | 12.554379 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7330746809,
0,
0
],
[
-1.7314562078,
2.4868094827,
0
],
[
1.0905325752,
0.3579112688,
3.6942920913
... | -9.252655 | [
[
-0.60161531,
0.03853311,
0.66165315
],
[
0.60161531,
-0.03853311,
-0.66165315
]
] | [
-21.68989435,
56.79306698,
3.71550197,
-111.63873349,
-7.72412631,
59.87698069
] | matpes-20240214_11274_24 | 0 | PBE | null | -3.86741 | [
0.8951037218,
0.8951037218
] | [
2.665115,
11.334885
] | [
0.000157,
-0.00046
] | {
"original_mp_id": "mp-11274",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 88,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.017546,
0.017546
] | {
"partial_charges": [
0.217545,
-0.217545
],
"bond_order_sums": [
2.404724,
3.743825
],
"spin_moments": [
0.000246,
-0.000549
],
"dipoles": [
[
-0.00923,
0.004213,
0.011732
],
[
0.024023,
-0.004908,
-0.026479
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.328518+00:00",
"license": null
} | 2 | [
"Cd",
"Sc"
] | 2 | {
"Sc": 1,
"Cd": 1
} | {
"Sc": 1,
"Cd": 1
} | ScCd | AB | Cd-Sc | 45.372511 | 5.7593 | 22.686255 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5653844898,
0,
0
],
[
-0.0084901744,
3.5806090334,
0
],
[
-0.0626470087,
-0.0004682403,
3.554099127
... | -7.393258 | [
[
-0.67862362,
-0.41006245,
0.88919063
],
[
0.67862362,
0.41006245,
-0.88919063
]
] | [
8.14421995,
14.42818286,
3.70225162,
-10.24294724,
-9.85563135,
9.31747507
] | matpes-20240214_1211_6 | 0 | PBE | null | -2.624921 | [
1.1913610733,
1.1913610733
] | [
9.689373,
13.310627
] | [
0.001487,
0.000652
] | {
"original_mp_id": "mp-1211",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.007617,
-0.007617
] | {
"partial_charges": [
0.872234,
-0.872234
],
"bond_order_sums": [
2.422116,
3.137357
],
"spin_moments": [
0.00132,
0.000819
],
"dipoles": [
[
0.009462,
0.005345,
-0.011892
],
[
0.065527,
0.036434,
-0.085869
]
],
"rsquared_mom... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:24.034146+00:00",
"license": null
} | 4 | [
"Fe",
"Ga",
"Ru"
] | 3 | {
"Ga": 1,
"Fe": 1,
"Ru": 2
} | {
"Ga": 1,
"Fe": 1,
"Ru": 2
} | GaFeRu2 | ABC2 | Fe-Ga-Ru | 55.295479 | 9.841165 | 13.82387 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6690339887,
0,
0
],
[
1.4412788946,
2.3545248099,
0
],
[
1.6023904007,
-0.3827990622,
8.7989783621
... | -28.963725 | [
[
-0.05790192,
0.11266768,
0.26646955
],
[
0.05455843,
-0.18468635,
-0.84731881
],
[
-0.15253887,
-0.31025252,
0.39014702
],
[
0.15588235,
0.38227119,
0.19070224
]
] | [
33.91239415,
-40.6672129,
-161.29288383,
77.44072324,
9.77348345,
-59.7135155
] | matpes-20240214_1184055_34 | 0 | PBE | null | -5.520416 | [
0.2950468768,
0.8689274054,
0.5212863227,
0.4547503866
] | [
12.811777,
13.775549,
14.206587,
14.206087
] | [
-0.000539,
0.011259,
-0.001534,
-0.003367
] | {
"original_mp_id": "mp-1184055",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 515,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.191824,
-0.049956,
0.113685,
0.128095
] | {
"partial_charges": [
0.122479,
0.044433,
-0.084693,
-0.082219
],
"bond_order_sums": [
3.462948,
3.921149,
4.708431,
4.89753
],
"spin_moments": [
-0.000323,
0.011142,
-0.001612,
-0.003389
],
"dipoles": [
[
0.001004,
0.006132,
0.004749
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:44.587030+00:00",
"license": null
} | 4 | [
"Mo",
"Rh",
"Ti"
] | 3 | {
"Ti": 2,
"Mo": 1,
"Rh": 1
} | {
"Ti": 2,
"Mo": 1,
"Rh": 1
} | Ti2MoRh | ABC2 | Mo-Rh-Ti | 927.032254 | 0.527663 | 231.758064 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.0111559669,
0,
0
],
[
2.2623878481,
11.6969961572,
0
],
[
-3.6932428419,
4.16241145,
7.1975979433
... | -21.203352 | [
[
-0.05149806,
0.36088275,
0.0175752
],
[
-0.39217077,
0.75907932,
0.59068575
],
[
0.19901038,
-0.53762443,
-0.40629001
],
[
0.24465846,
-0.58233764,
-0.20197095
]
] | [
-2.01558423,
-1.74081638,
-8.08788126,
-4.34125552,
4.12681664,
2.08475643
] | matpes-20240214_1096337_8 | 0 | PBE | null | -2.587603 | [
0.3649620488,
1.0387054357,
0.7026497928,
0.6631494203
] | [
9.189677,
9.218274,
12.641373,
15.950675
] | [
-0.929802,
-0.784507,
2.401316,
0.31475
] | {
"original_mp_id": "mp-1096337",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.268731,
0.255118,
-0.187045,
-0.336803
] | {
"partial_charges": [
0.76514,
0.75787,
-0.699213,
-0.823798
],
"bond_order_sums": [
3.066351,
3.133411,
3.262047,
3.030548
],
"spin_moments": [
-0.958265,
-0.811075,
2.430972,
0.340278
],
"dipoles": [
[
-0.006039,
0.046725,
0.032549
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.393985+00:00",
"license": null
} | 8 | [
"F",
"Pd"
] | 2 | {
"Pd": 2,
"F": 6
} | {
"Pd": 1,
"F": 3
} | PdF3 | AB3 | F-Pd | 286.20069 | 1.896273 | 35.775086 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.429986,
0,
0
],
[
2.685856,
4.453572,
0
],
[
-7.214993,
0,
4.453447
]
],
"pbc": [
... | -22.53668 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.15225457,
-0.05999317,
-0.14906402
],
[
0,
0,
0.17903599
],
[
-0.15225457,
0.05999317,
-0.14906402
],
[
-0.15225457,
0.05999317,
0.14906402
],
[
0,
0,
-0.17903599
],
[
0.... | [
-2.42827344,
-6.64842245,
-6.28843598,
0,
0,
-3.32695249
] | matpes-20240214_1179948_0 | 0 | PBE | null | -2.119823 | [
0,
0,
0.2213610548,
0.17903599,
0.2213610548,
0.2213610548,
0.17903599,
0.2213610548
] | [
9.445579,
9.44429,
7.008849,
7.536144,
7.007938,
7.009952,
7.536135,
7.011113
] | [
0.285452,
0.285457,
-0.000908,
0.001844,
-0.000909,
-0.000908,
0.001844,
-0.000908
] | {
"original_mp_id": "mp-1179948",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.369383,
0.369433,
-0.005323,
-0.358788,
-0.005307,
-0.005294,
-0.358786,
-0.005318
] | {
"partial_charges": [
0.30172,
0.301803,
-0.00113,
-0.299543,
-0.001105,
-0.001079,
-0.299543,
-0.001123
],
"bond_order_sums": [
2.296598,
2.296617,
0.979155,
1.266794,
0.978269,
0.979149,
1.266808,
0.978278
],
"spin_moments": [
0.28703,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:38.028155+00:00",
"license": null
} | 18 | [
"Cd",
"Ga",
"Se"
] | 3 | {
"Cd": 4,
"Ga": 4,
"Se": 10
} | {
"Cd": 2,
"Ga": 2,
"Se": 5
} | Cd2Ga2Se5 | A2B2C5 | Cd-Ga-Se | 499.000494 | 5.051947 | 27.72225 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.740637,
0,
0
],
[
0,
7.223943,
0
],
[
0,
3.565698,
10.247684
]
],
"pbc": [
true,
... | -60.678695 | [
[
-0.0103047,
-0.0167336,
-0.0104192
],
[
0.01617799,
0.01756674,
0.05013494
],
[
-0.0103047,
0.0167336,
0.0104192
],
[
0.01617799,
-0.01756674,
-0.05013494
],
[
0.00695427,
-0.04239879,
-0.01251166
],
[
0.03332231,
0.01704568,
... | [
-0.65331384,
-2.80693029,
-2.44301234,
0.15280524,
0,
0
] | mp-1227014 | 1.1722 | PBE | -0.618027 | -2.888608 | [
0.0222431999,
0.0555322422,
0.0222431999,
0.0555322422,
0.0447499821,
0.0400787005,
0.0400787005,
0.0447499821,
0.0466047423,
0.0733586126,
0.0433901531,
0.0109464227,
0.0174488464,
0.0466047423,
0.0174488464,
0.0109464227,
0.0433901531,
0.0733586126
] | [
11.280599,
11.292488,
11.280599,
11.292488,
12.044191,
12.039506,
12.039506,
12.044191,
6.732247,
6.655457,
6.661715,
6.649147,
6.644651,
6.732247,
6.644651,
6.649147,
6.661715,
6.655457
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1227014",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.397496,
0.397715,
0.397496,
0.397715,
0.097524,
0.113193,
0.113193,
0.097524,
-0.272925,
-0.16311,
-0.162571,
-0.24911,
-0.158212,
-0.272924,
-0.158212,
-0.24911,
-0.162572,
-0.16311
] | {
"partial_charges": [
0.554893,
0.531401,
0.554893,
0.531401,
0.562319,
0.60579,
0.60579,
0.56232,
-0.543429,
-0.40622,
-0.41831,
-0.464495,
-0.421949,
-0.543429,
-0.421949,
-0.464494,
-0.418311,
-0.40622
],
"bond_order_sums": [
2.550115... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:33.074805+00:00",
"license": null
} | 15 | [
"K",
"Mg",
"O",
"Rb"
] | 4 | {
"K": 1,
"Rb": 1,
"Mg": 6,
"O": 7
} | {
"K": 1,
"Rb": 1,
"Mg": 6,
"O": 7
} | KRbMg6O7 | ABC6D7 | K-Mg-O-Rb | 194.902589 | 3.257918 | 12.993506 | {
"crystal_system": "Tetragonal",
"symbol": "P4mm",
"number": 99,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.02217507,
0,
0
],
[
0,
4.92904447,
0
],
[
0,
0,
4.92904447
]
],
"pbc": [
true,
... | -72.734251 | [
[
0.02451641,
0,
0
],
[
0.02321401,
0,
0
],
[
-0.00044766,
0,
0
],
[
0.00495116,
0,
0
],
[
-0.03434915,
0,
0
],
[
0.00901415,
0,
0
],
[
-0.03434915,
0,
0
],
[
0.00901415,
0,
0
],
[
0.0... | [
-2.62436765,
-3.49637624,
-3.49637624,
0,
0,
0
] | mp-1031286 | 0.8991 | PBE | -1.799792 | -4.100401 | [
0.02451641,
0.02321401,
0.00044766,
0.00495116,
0.03434915,
0.00901415,
0.03434915,
0.00901415,
0.02696458,
0.01424242,
0.0218982,
0.00612977,
0.00993583,
0.00612977,
0.00993583
] | [
8.370204,
8.401611,
6.307838,
6.311476,
6.364716,
6.299657,
6.364716,
6.299657,
7.486375,
7.710714,
7.707155,
7.595096,
7.592849,
7.595096,
7.592849
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1031286",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.290318,
1.568685,
0.634061,
0.634221,
0.500662,
0.601529,
0.500669,
0.601532,
-1.03295,
-0.646443,
-0.664585,
-0.949446,
-1.044404,
-0.949446,
-1.044404
] | {
"partial_charges": [
0.653039,
0.667046,
1.43347,
1.426579,
1.285946,
1.421186,
1.285955,
1.421189,
-1.229612,
-1.41371,
-1.417314,
-1.387053,
-1.379833,
-1.387055,
-1.379834
],
"bond_order_sums": [
1.68208,
2.064652,
1.288979,
1.296646... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.357153+00:00",
"license": null
} | 3 | [
"Co",
"Nb",
"Sn"
] | 3 | {
"Nb": 1,
"Co": 1,
"Sn": 1
} | {
"Nb": 1,
"Co": 1,
"Sn": 1
} | NbCoSn | ABC | Co-Nb-Sn | 49.407635 | 9.092889 | 16.469212 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0271443637,
0,
0
],
[
0.6083438388,
3.0059722,
0
],
[
1.3930232086,
0.5826770202,
5.4297017044
... | -20.450278 | [
[
-0.47755392,
-0.19478574,
0.14379819
],
[
0.28345891,
0.33557899,
-0.36680993
],
[
0.19409501,
-0.14079325,
0.22301174
]
] | [
59.55375654,
72.01261709,
96.12951062,
88.48112587,
-27.53624348,
-77.83094599
] | matpes-20240214_568075_8 | 0 | PBE | null | -5.189893 | [
0.5354224038,
0.5722864116,
0.3274596896
] | [
10.310658,
9.604944,
14.084398
] | [
0.00341,
0.109616,
-0.00347
] | {
"original_mp_id": "mp-568075",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 219,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.297233,
-0.005179,
-0.292054
] | {
"partial_charges": [
0.25295,
-0.346457,
0.093507
],
"bond_order_sums": [
4.583355,
4.002585,
4.266056
],
"spin_moments": [
0.001684,
0.111046,
-0.003174
],
"dipoles": [
[
-0.020776,
0.020219,
0.042438
],
[
0.0144,
-0.014392,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.980132+00:00",
"license": null
} | 3 | [
"Pd",
"Sn",
"Ti"
] | 3 | {
"Ti": 1,
"Sn": 1,
"Pd": 1
} | {
"Ti": 1,
"Sn": 1,
"Pd": 1
} | TiSnPd | ABC | Pd-Sn-Ti | 62.036669 | 7.307326 | 20.67889 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9352791195,
0,
0
],
[
1.7653543385,
3.6607084391,
0
],
[
1.2288781194,
-0.3404767089,
4.3063347692
... | -16.520473 | [
[
-0.00834612,
0.12899073,
-0.14449602
],
[
0.34931476,
-0.69226285,
-0.59456554
],
[
-0.34096864,
0.56327212,
0.73906156
]
] | [
184.51467203,
-5.74965537,
35.45404217,
138.60172314,
-65.86802677,
-59.57232706
] | matpes-20240214_961682_16 | 0 | PBE | null | -3.986768 | [
0.193874614,
0.977116593,
0.9898217436
] | [
8.776752,
14.068861,
11.154386
] | [
0.000422,
0.000023,
0.000103
] | {
"original_mp_id": "mp-961682",
"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"
} | [
0.309134,
-0.535235,
0.226102
] | {
"partial_charges": [
0.760934,
-0.41432,
-0.346614
],
"bond_order_sums": [
3.174787,
4.382965,
4.169189
],
"spin_moments": [
0.000447,
0.000056,
0.000046
],
"dipoles": [
[
0.038749,
-0.009776,
0.026697
],
[
-0.027947,
0.040004... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:27.641983+00:00",
"license": null
} | 12 | [
"Lu",
"Sn",
"Zn"
] | 3 | {
"Lu": 4,
"Zn": 4,
"Sn": 4
} | {
"Lu": 1,
"Zn": 1,
"Sn": 1
} | LuZnSn | ABC | Lu-Sn-Zn | 264.113375 | 9.030612 | 22.009448 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.20004369,
-3.81058767,
0
],
[
2.20004369,
3.81058767,
0
],
[
0,
0,
15.75205196
]
],
"pb... | -43.379654 | [
[
0,
0,
-0.00115063
],
[
0,
0,
-0.00115063
],
[
0,
0,
0.00027755
],
[
0,
0,
0.00027755
],
[
0,
0,
-0.09399854
],
[
0,
0,
0.09389982
],
[
0,
0,
-0.09399854
],
[
0,
0,
0.09389982
],
[
0,... | [
23.55671507,
23.55671779,
6.09878448,
0,
0,
0
] | mp-1210661 | 0 | PBE | -0.482981 | -3.300578 | [
0.00115063,
0.00115063,
0.00027755,
0.00027755,
0.09399854,
0.09389982,
0.09399854,
0.09389982,
0.05300623,
0.05397803,
0.05300623,
0.05397803
] | [
7.604395,
7.604395,
7.571523,
7.571523,
12.454076,
12.397938,
12.454076,
12.397938,
14.98606,
14.986007,
14.98606,
14.986007
] | [
-0.000006,
-0.000006,
-0.000009,
-0.000009,
0.000002,
0.000002,
0.000002,
0.000002,
0.000016,
0.000017,
0.000016,
0.000017
] | {
"original_mp_id": "mp-1210661",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.194894,
0.194894,
0.404781,
0.404781,
0.150022,
0.150019,
0.15002,
0.150017,
-0.449819,
-0.449896,
-0.449819,
-0.449895
] | {
"partial_charges": [
0.904424,
0.904424,
1.005898,
1.005899,
-0.207253,
-0.207232,
-0.207257,
-0.207235,
-0.747928,
-0.747905,
-0.747929,
-0.747906
],
"bond_order_sums": [
3.0076,
3.0076,
2.899215,
2.899215,
3.470543,
3.470567,
3.470545... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:22.146136+00:00",
"license": null
} | 2 | [
"Er",
"Zr"
] | 2 | {
"Er": 1,
"Zr": 1
} | {
"Er": 1,
"Zr": 1
} | ErZr | AB | Er-Zr | 55.619354 | 7.717118 | 27.809677 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3288052924,
0,
0
],
[
1.0392516757,
2.9945184604,
0
],
[
0.5531137401,
0.8475971028,
5.5796962135
... | -13.057778 | [
[
0.12919177,
-0.09011519,
0.06770916
],
[
-0.12919177,
0.09011519,
-0.06770916
]
] | [
-19.34886454,
-41.30638814,
-22.93302367,
24.55107086,
-26.24957898,
33.3931927
] | matpes-20240214_1225381_1 | 0 | PBE | null | -3.890772 | [
0.1714520086,
0.1714520086
] | [
21.590256,
12.409744
] | [
-2.498722,
0.348925
] | {
"original_mp_id": "mp-1225381",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.052413,
0.052413
] | {
"partial_charges": [
0.177414,
-0.177414
],
"bond_order_sums": [
3.190659,
3.725387
],
"spin_moments": [
-2.498744,
0.348947
],
"dipoles": [
[
-0.009238,
0.005602,
-0.002896
],
[
0.019928,
-0.010142,
0.008519
]
],
"rsquared_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:12.742786+00:00",
"license": null
} | 32 | [
"B",
"Cl",
"Hg"
] | 3 | {
"Hg": 16,
"B": 8,
"Cl": 8
} | {
"Hg": 2,
"B": 1,
"Cl": 1
} | Hg2BCl | ABC2 | B-Cl-Hg | 1,109.718162 | 5.356302 | 34.678693 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
22.920579327,
0,
0
],
[
5.3952743917,
8.6133743178,
0
],
[
-8.1011569141,
5.2991560675,
5.621002549
... | -57.151208 | [
[
-1.38357206,
0.86176324,
-0.03180516
],
[
0.61960564,
-0.90086113,
0.93218771
],
[
0.98222353,
0.33239034,
1.64324879
],
[
0.67400436,
-0.46509083,
-0.46320887
],
[
0.4759333,
0.4805372,
0.95215321
],
[
-0.70003996,
-2.7644496... | [
14.30081157,
47.42841714,
20.8955569,
-8.91552654,
-0.00528772,
3.53932457
] | matpes-20240214_631530_44 | 0 | PBE | null | -1.64335 | [
1.6303125759,
1.4368144805,
1.9430679316,
0.9408261341,
1.167914484,
2.9141580795,
1.1705328735,
2.8174626425,
2.1230963551,
1.0118420048,
2.2207955125,
1.9700910698,
2.6144269217,
2.2953868056,
3.1548965288,
3.0860573221,
0.2936174497,
1.0758141601,
1.152669827,
1.3097594219,
... | [
11.848651,
11.939513,
11.815446,
11.683914,
11.640508,
11.922342,
11.698276,
11.932587,
11.826545,
11.801887,
11.793417,
11.780172,
11.962791,
11.922104,
11.992497,
11.935014,
3.140364,
2.938926,
2.326235,
2.843605,
2.96542,
2.431867,
2.204388,
2.938368,
7.694203,
7... | [
0.011845,
0.045233,
0.005239,
0.021998,
0.058463,
-0.001807,
0.020779,
-0.016685,
0.016966,
0.009189,
0.001007,
0.008607,
-0.011934,
-0.004875,
0.497106,
-0.00056,
0.02304,
0.020971,
0.019687,
-0.012741,
0.130276,
0.084112,
-0.006055,
0.004345,
0.004061,
0.012688,
... | {
"original_mp_id": "mp-631530",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 122,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.349852,
0.207281,
0.426617,
0.242618,
0.236896,
0.179088,
0.182444,
0.204218,
0.404125,
0.38328,
0.251808,
0.26261,
0.193142,
0.320634,
0.379185,
0.205132,
-0.343157,
-0.295429,
-0.141503,
-0.55572,
-0.394188,
-0.231898,
-0.333191,
-0.476936,
0.003629,
-0.009566,
... | {
"partial_charges": [
0.269805,
0.073661,
0.322468,
0.261594,
0.30016,
0.126927,
0.221609,
0.155537,
0.294486,
0.302571,
0.254777,
0.206034,
0.100308,
0.149861,
0.170094,
0.148172,
-0.258913,
-0.177238,
0.129167,
-0.302512,
-0.193865... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:08.818821+00:00",
"license": null
} | 9 | [
"Nb",
"Re",
"Si"
] | 3 | {
"Nb": 3,
"Re": 3,
"Si": 3
} | {
"Nb": 1,
"Re": 1,
"Si": 1
} | NbReSi | ABC | Nb-Re-Si | 132.726074 | 11.530117 | 14.747342 | {
"crystal_system": "Hexagonal",
"symbol": "P-62m",
"number": 189,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.298657,
0,
0
],
[
0,
6.815878,
0
],
[
0,
-3.407939,
5.903333
]
],
"pbc": [
true,
... | -88.164195 | [
[
0,
-0.03632986,
0.00075128
],
[
0,
0.01689916,
0.03706014
],
[
0,
0.01703582,
-0.03575225
],
[
0,
0.03064618,
0.00172738
],
[
0,
-0.01672028,
-0.05996399
],
[
0,
-0.0151192,
0.06138266
],
[
0,
0.00223043,
-... | [
60.09650947,
73.60127327,
73.34092626,
-0.00455745,
0,
0
] | matpes-20240214_1095061_0 | 0 | PBE | null | -7.131015 | [
0.0363376272,
0.0407312605,
0.0396035673,
0.0306948235,
0.0622514888,
0.0632172536,
0.0082296247,
0.0045146742,
0.0047467582
] | [
9.925354,
9.928525,
9.927077,
13.71928,
13.725665,
13.724499,
4.593105,
4.5933,
3.863195
] | [
0.00011,
0.000039,
0.000061,
-0.000049,
-0.000049,
-0.000048,
0.000022,
0.000022,
-0.000009
] | {
"original_mp_id": "mp-1095061",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.715626,
0.716081,
0.716277,
0.262567,
0.262353,
0.262355,
-0.945608,
-0.945612,
-1.044039
] | {
"partial_charges": [
0.829385,
0.828457,
0.828515,
-0.553793,
-0.553606,
-0.553686,
-0.509525,
-0.509411,
0.193663
],
"bond_order_sums": [
4.427612,
4.425444,
4.426025,
6.062101,
6.061639,
6.061603,
4.985929,
4.985837,
5.14123
],
"spin_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:46.465546+00:00",
"license": null
} | 2 | [
"Pa",
"Tb"
] | 2 | {
"Tb": 1,
"Pa": 1
} | {
"Tb": 1,
"Pa": 1
} | TbPa | AB | Pa-Tb | 54.839065 | 11.808113 | 27.419533 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.147117316,
0,
0
],
[
0.622106868,
3.0424791691,
0
],
[
-0.3586697462,
-1.1784520484,
5.7272942721
... | -18.109538 | [
[
-0.01993698,
0.09458764,
0.3809655
],
[
0.01993698,
-0.09458764,
-0.3809655
]
] | [
41.83917322,
23.85347064,
-33.42126372,
25.71563335,
-8.81265497,
14.12643112
] | matpes-20240214_1187365_27 | 0 | PBE | null | -4.810143 | [
0.3930381877,
0.3930381877
] | [
18.602608,
13.397393
] | [
6.03154,
-0.210449
] | {
"original_mp_id": "mp-1187365",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 30,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.062093,
-0.062093
] | {
"partial_charges": [
0.181885,
-0.181885
],
"bond_order_sums": [
3.530333,
5.385327
],
"spin_moments": [
6.040436,
-0.219345
],
"dipoles": [
[
0.001524,
-0.003507,
-0.008271
],
[
-0.003594,
-0.003512,
-0.069845
]
],
"rsquare... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:10.413120+00:00",
"license": null
} | 4 | [
"Nd",
"Ni",
"O"
] | 3 | {
"Nd": 1,
"Ni": 1,
"O": 2
} | {
"Nd": 1,
"Ni": 1,
"O": 2
} | NdNiO2 | ABC2 | Nd-Ni-O | 51.310856 | 7.603019 | 12.827714 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.962147,
0,
0
],
[
0,
3.962147,
0
],
[
0,
0,
3.268497
]
],
"pbc": [
true,
tr... | -30.33822 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-69.31911309,
-69.31911309,
9.86595338,
0,
0,
0
] | matpes-20240214_31063_0 | 0 | PBE | null | -5.830325 | [
0,
0,
0,
0
] | [
12.164333,
15.336364,
7.249651,
7.249651
] | [
3.197419,
0.279926,
0.003888,
0.003888
] | {
"original_mp_id": "mp-31063",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.997981,
0.434543,
-0.716262,
-0.716262
] | {
"partial_charges": [
1.720516,
0.346782,
-1.033649,
-1.033649
],
"bond_order_sums": [
2.603192,
3.246679,
2.509922,
2.509922
],
"spin_moments": [
3.408801,
0.097654,
-0.010667,
-0.010667
],
"dipoles": [
[
-0.000058,
-0.000058,
-0.0000... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.460507+00:00",
"license": null
} | 2 | [
"As",
"Pa"
] | 2 | {
"Pa": 1,
"As": 1
} | {
"Pa": 1,
"As": 1
} | PaAs | AB | As-Pa | 38.925551 | 13.05195 | 19.462776 | {
"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": [
[
3.3455545044,
0,
0
],
[
0.003713218,
3.3807683608,
0
],
[
-0.0252077703,
-0.4651508997,
3.4415275335
... | -15.260132 | [
[
0.7429414,
-1.0213669,
-0.99455863
],
[
-0.7429414,
1.0213669,
0.99455863
]
] | [
256.9443476,
168.11862111,
177.88490207,
115.04584346,
-3.05162317,
-5.22417663
] | matpes-20240214_15694_23 | 0 | PBE | null | -5.763189 | [
1.6075755462,
1.6075755462
] | [
11.90413,
6.09587
] | [
0.000137,
-0.000158
] | {
"original_mp_id": "mp-15694",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 753,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.753359,
-0.753359
] | {
"partial_charges": [
1.031622,
-1.031622
],
"bond_order_sums": [
4.916476,
4.526761
],
"spin_moments": [
0.000217,
-0.000239
],
"dipoles": [
[
0.002197,
-0.003724,
0.000418
],
[
-0.025894,
0.032098,
0.023293
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:04.292735+00:00",
"license": null
} | 5 | [
"Ge",
"I",
"La"
] | 3 | {
"La": 2,
"Ge": 1,
"I": 2
} | {
"La": 2,
"Ge": 1,
"I": 2
} | La2GeI2 | AB2C2 | Ge-I-La | 182.105145 | 5.509988 | 36.421029 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4552578451,
0,
0
],
[
2.5484436385,
8.3972950874,
0
],
[
2.6799339854,
2.0262008391,
2.9088419957
... | -17.385558 | [
[
0.6890309,
0.91213329,
-0.91267697
],
[
-0.35002509,
-1.25690352,
0.64392568
],
[
0.43566407,
0.13394064,
0.09428769
],
[
0.69746037,
1.49441985,
0.00350732
],
[
-1.47213025,
-1.28359026,
0.17095629
]
] | [
-18.04004707,
80.01322847,
-4.90361627,
-30.83895903,
15.19466326,
43.37206558
] | matpes-20240214_637213_7 | 0 | PBE | null | -2.99465 | [
1.4627815871,
1.454979142,
0.4654389814,
1.6491676558,
1.9606115071
] | [
10.142452,
10.154234,
14.434769,
7.636226,
7.63232
] | [
0.123726,
0.11288,
-0.010815,
0.010924,
0.006342
] | {
"original_mp_id": "mp-637213",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 47,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.192786,
0.166314,
-0.344725,
-0.017142,
0.002766
] | {
"partial_charges": [
0.520416,
0.46283,
-0.454408,
-0.294582,
-0.234255
],
"bond_order_sums": [
2.939853,
2.922274,
3.587481,
2.581966,
2.766292
],
"spin_moments": [
0.128155,
0.121407,
-0.012009,
0.006233,
-0.000729
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:31.219387+00:00",
"license": null
} | 5 | [
"F",
"N",
"Ni"
] | 3 | {
"Ni": 1,
"N": 1,
"F": 3
} | {
"Ni": 1,
"N": 1,
"F": 3
} | NiNF3 | ABC3 | F-N-Ni | 61.855284 | 3.481742 | 12.371057 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6240222453,
0,
0
],
[
-0.5491487475,
2.5889356669,
0
],
[
-0.5622357949,
-0.8492067528,
5.1669663288
... | -20.981407 | [
[
-1.99562611,
1.63149543,
-1.47982138
],
[
2.17624253,
-0.62196589,
1.81123278
],
[
-0.85328372,
0.32726885,
-0.95070341
],
[
-0.16144779,
-0.61380774,
0.95092505
],
[
0.8341151,
-0.72299064,
-0.33163305
]
] | [
-0.23444268,
53.72458707,
-22.58192865,
-25.05866683,
-31.05953659,
-41.83659643
] | matpes-20240214_1068795_58 | 0 | PBE | null | -3.251578 | [
2.9722335416,
2.8988682794,
1.3187247555,
1.1432776484,
1.1525814268
] | [
14.633798,
4.937096,
7.230187,
7.589713,
7.609206
] | [
1.062365,
0.378782,
0.075561,
0.179583,
0.135265
] | {
"original_mp_id": "mp-1068795",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 72,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.716438,
-0.20859,
0.111213,
-0.30705,
-0.31201
] | {
"partial_charges": [
0.975049,
-0.230789,
0.159393,
-0.433472,
-0.470181
],
"bond_order_sums": [
2.838595,
2.797134,
1.627798,
1.213081,
1.244958
],
"spin_moments": [
1.159657,
0.339114,
0.057551,
0.156963,
0.118272
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:54.344164+00:00",
"license": null
} | 2 | [
"In",
"Yb"
] | 2 | {
"Yb": 1,
"In": 1
} | {
"Yb": 1,
"In": 1
} | YbIn | AB | In-Yb | 52.01623 | 9.189429 | 26.008115 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3655922129,
0,
0
],
[
-0.5098744165,
2.9736569832,
0
],
[
-0.3445417846,
-0.3105094107,
5.1974043849
... | -6.285002 | [
[
0.0153564,
-0.70010926,
-0.33594347
],
[
-0.0153564,
0.70010926,
0.33594347
]
] | [
10.98703251,
81.1857405,
12.13361667,
7.85633639,
35.06721996,
-14.58718631
] | matpes-20240214_2459_18 | 0 | PBE | null | -2.123935 | [
0.7766896484,
0.7766896484
] | [
23.219937,
13.780063
] | [
0.002348,
-0.000312
] | {
"original_mp_id": "mp-2459",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 355,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.227947,
-0.227947
] | {
"partial_charges": [
0.430806,
-0.430806
],
"bond_order_sums": [
2.895566,
3.261664
],
"spin_moments": [
0.002282,
-0.000246
],
"dipoles": [
[
0.0164,
-0.029007,
0.001595
],
[
-0.005329,
-0.027277,
-0.000104
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:07.037629+00:00",
"license": null
} | 3 | [
"Ru",
"Sb",
"Ta"
] | 3 | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | {
"Ta": 1,
"Sb": 1,
"Ru": 1
} | TaSbRu | ABC | Ru-Sb-Ta | 54.833296 | 12.22777 | 18.277765 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.4719368033,
0,
0
],
[
3.5184799785,
2.4628530211,
0
],
[
-0.9692290075,
-0.0896874982,
3.4401041434
... | -24.248666 | [
[
1.34258136,
-0.07564899,
-0.50331705
],
[
-0.29924571,
0.07355246,
0.6380127
],
[
-1.04333565,
0.00209653,
-0.13469565
]
] | [
87.01540502,
38.43917595,
66.39848691,
-16.10299182,
17.15734933,
23.75347826
] | matpes-20240214_31454_46 | 0 | PBE | null | -5.854562 | [
1.4358187667,
0.708532402,
1.0519964791
] | null | null | {
"original_mp_id": "mp-31454",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 38,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:02.405982+00:00",
"license": null
} | 28 | [
"Li",
"Mg",
"O",
"Sn"
] | 4 | {
"Li": 2,
"Mg": 8,
"Sn": 2,
"O": 16
} | {
"Li": 1,
"Mg": 4,
"Sn": 1,
"O": 8
} | LiMg4SnO8 | ABC4D8 | Li-Mg-O-Sn | 319.379842 | 3.64849 | 11.406423 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3mc",
"number": 186,
"point_group": "6mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.032265,
-5.252038,
0
],
[
3.032265,
5.252038,
0
],
[
0,
0,
10.027265
]
],
"pbc": [
... | -155.471189 | [
[
0.00076507,
-0.00030586,
-0.02627174
],
[
-0.00065265,
0.00042617,
-0.02699763
],
[
0.05093809,
0.02853233,
0.03066005
],
[
0.00100762,
-0.05847614,
0.03073715
],
[
-0.0508036,
-0.02836755,
0.03376479
],
[
-0.05064706,
0.02950... | [
-8.35761254,
-8.34930473,
-3.23197599,
-0.00579202,
-0.00400028,
-0.00137293
] | mp-1210941 | 0 | PBE | -1.880335 | -4.595969 | [
0.0262846572,
0.02700888,
0.0659455953,
0.0660700131,
0.0672739527,
0.066436053,
0.0672105422,
0.0677205104,
0.0640063391,
0.0642410851,
0.0059678101,
0.0064990678,
0.0146932931,
0.0146878097,
0.0145656989,
0.0147207842,
0.0145690653,
0.0146553943,
0.014947284,
0.0160572953,
... | [
2.121071,
2.121076,
6.288419,
6.291233,
6.288388,
6.288442,
6.291253,
6.288411,
6.291892,
6.291901,
11.639109,
11.639119,
7.303816,
7.303246,
7.304487,
7.304193,
7.30279,
7.303986,
7.344827,
7.344819,
7.214001,
7.216134,
7.213969,
7.216163,
7.216012,
7.216393,
7.1... | [
0.000601,
0.000628,
-0.001011,
-0.001037,
-0.000993,
-0.001012,
-0.001022,
-0.000994,
-0.001609,
-0.001588,
-0.01909,
-0.019165,
0.297033,
0.297045,
0.297091,
0.297095,
0.297116,
0.297157,
0.410138,
0.410031,
0.367391,
0.367342,
0.367427,
0.367154,
0.367333,
0.36715... | {
"original_mp_id": "mp-1210941",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.478623,
0.478558,
0.76837,
0.768367,
0.768355,
0.768363,
0.768355,
0.768349,
0.827313,
0.827255,
0.756345,
0.756429,
-0.529768,
-0.529755,
-0.529727,
-0.529721,
-0.529721,
-0.529698,
-0.625669,
-0.625651,
-0.514708,
-0.514742,
-0.514631,
-0.514839,
-0.514658,
-0.5... | {
"partial_charges": [
0.814681,
0.814625,
1.416734,
1.416727,
1.416749,
1.416717,
1.416744,
1.416733,
1.459231,
1.4592,
1.835634,
1.835649,
-1.056284,
-1.056277,
-1.056256,
-1.056261,
-1.056254,
-1.056242,
-1.143466,
-1.1435,
-1.0081... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:20.580717+00:00",
"license": null
} | 6 | [
"Al",
"C",
"O"
] | 3 | {
"Al": 4,
"C": 1,
"O": 1
} | {
"Al": 4,
"C": 1,
"O": 1
} | Al4CO | ABC4 | Al-C-O | 122.800545 | 1.838163 | 20.466758 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0412827194,
0,
0
],
[
0.0140837436,
4.2037106903,
0
],
[
-0.2298064064,
-0.0744219014,
9.6052944421
... | -27.110294 | [
[
-0.02821246,
-0.45167881,
-0.70730568
],
[
-0.20015185,
-0.17371594,
-0.38142241
],
[
0.31064179,
0.03965806,
-0.27584991
],
[
-0.09766711,
0.34810974,
0.6771774
],
[
-0.27069284,
0.19142352,
0.15411645
],
[
0.28608247,
0.0462... | [
-48.92299891,
-20.53773054,
33.88204971,
3.09269117,
3.85705659,
-3.90911666
] | matpes-20240214_1247836_1 | 0 | PBE | null | -3.905609 | [
0.8396969782,
0.4644577976,
0.417329913,
0.7676512792,
0.3656083393,
0.6069348575
] | [
2.415886,
2.915887,
2.96037,
3.045882,
3.474148,
7.187826
] | [
-0.000258,
-0.000219,
-0.000239,
-0.000232,
-0.000145,
-0.00013
] | {
"original_mp_id": "mp-1247836",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 1,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.097247,
0.032055,
-0.005435,
-0.015574,
0.055589,
-0.163882
] | {
"partial_charges": [
0.158855,
-0.025403,
0.072324,
-0.003015,
-0.040213,
-0.162547
],
"bond_order_sums": [
2.594512,
2.798461,
3.190369,
3.200236,
3.312467,
2.489094
],
"spin_moments": [
-0.00032,
-0.000239,
-0.00025,
-0.000236,
-0.000103,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:20.431152+00:00",
"license": null
} | 36 | [
"Fe",
"Ni",
"O",
"P"
] | 4 | {
"Fe": 5,
"Ni": 1,
"P": 6,
"O": 24
} | {
"Fe": 5,
"Ni": 1,
"P": 6,
"O": 24
} | Fe5Ni(PO4)6 | AB5C6D24 | Fe-Ni-O-P | 442.183625 | 3.408875 | 12.282878 | {
"crystal_system": "Trigonal",
"symbol": "R3",
"number": 146,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.222209,
-4.34114,
0
],
[
7.222209,
4.34114,
0
],
[
4.612828,
0,
7.051781
]
],
"pbc": [
... | -258.817587 | [
[
-0.16168156,
0.00046018,
-0.05466782
],
[
-0.11371994,
-0.00349144,
-0.04403793
],
[
-0.42081939,
-0.01609695,
-0.15595129
],
[
0.02064595,
-0.00397195,
0.00523963
],
[
-0.64326542,
-0.01040888,
-0.27192793
],
[
0.06635384,
0.... | [
-30.00339989,
-37.92021973,
-36.48296035,
0.31182026,
2.73356171,
1.09941035
] | mp-768933 | 0.0505 | PBE | -1.687935 | -5.376537 | [
0.1706742779,
0.1219989926,
0.449075579,
0.0216676109,
0.6984579762,
0.0695954328,
1.2724629578,
1.256858765,
1.2825103341,
0.4696448376,
0.4751017342,
0.4492872067,
1.9048619706,
1.9373482544,
1.9184308967,
0.4132335517,
0.2080813839,
0.3812228628,
0.4127187557,
0.3777523087,
... | [
12.214931,
12.183208,
12.219841,
12.184016,
12.363256,
14.581614,
1.310873,
1.310907,
1.310638,
1.297227,
1.296824,
1.297397,
7.287818,
7.284158,
7.28477,
7.36621,
7.388178,
7.358985,
7.365913,
7.358488,
7.360526,
7.358915,
7.364118,
7.360368,
7.389892,
7.36559,
7... | [
4.065089,
4.047724,
4.050095,
4.02531,
-1.193237,
1.750818,
0.014663,
0.016016,
0.015695,
0.024912,
0.024893,
0.024336,
-0.083731,
-0.063663,
-0.062134,
0.179876,
0.085291,
0.209465,
0.179299,
0.211288,
0.193569,
0.20972,
0.20507,
0.192353,
0.089077,
0.178984,
0.1... | {
"original_mp_id": "mp-768933",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.913339,
0.94608,
0.92363,
0.950199,
0.835663,
0.766484,
0.466557,
0.466238,
0.466838,
0.477509,
0.477576,
0.477253,
-0.311399,
-0.309342,
-0.30948,
-0.351513,
-0.349102,
-0.352146,
-0.351324,
-0.351813,
-0.34023,
-0.352015,
-0.34847,
-0.340119,
-0.350273,
-0.35107... | {
"partial_charges": [
1.477533,
1.512006,
1.477085,
1.512733,
1.251338,
1.255636,
1.64285,
1.643529,
1.643745,
1.669379,
1.669402,
1.669348,
-0.682991,
-0.679864,
-0.679889,
-0.798268,
-0.788371,
-0.796833,
-0.798175,
-0.796376,
-0.7... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:32.826248+00:00",
"license": null
} | 34 | [
"Mn",
"Nb",
"O",
"P"
] | 4 | {
"Mn": 1,
"Nb": 3,
"P": 6,
"O": 24
} | {
"Mn": 1,
"Nb": 3,
"P": 6,
"O": 24
} | MnNb3(PO4)6 | AB3C6D24 | Mn-Nb-O-P | 478.039165 | 3.138389 | 14.059975 | {
"crystal_system": "Trigonal",
"symbol": "R3",
"number": 146,
"point_group": "3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.80121189,
-4.32092608,
0.03233471
],
[
7.80137225,
4.32064003,
0.03186592
],
[
5.37906876,
0.00028605,
... | -268.758865 | [
[
-0.00265549,
0,
-0.00090837
],
[
0.02478241,
0,
0.00847743
],
[
0.00944034,
0,
0.0032293
],
[
-0.04028869,
0,
-0.01378173
],
[
0.10220112,
-0.0252369,
-0.03398923
],
[
0.07760233,
0.06911644,
0.03792141
],
[
0.0634... | [
46.7347133,
47.22082168,
47.16394127,
-0.0000475,
-0.16628818,
-0.00001623
] | mp-775218 | 0 | PBE | -2.301433 | -6.104692 | [
0.0028065572,
0.0261922635,
0.0099773943,
0.0425806837,
0.1106220494,
0.1106220468,
0.1106220421,
0.1432783218,
0.1432783129,
0.143278316,
0.4932018851,
0.4932018886,
0.4883467159,
0.4932018765,
0.4702557158,
0.7155851146,
0.4883467055,
0.4702557265,
0.4702557102,
0.4977946916,... | [
11.101954,
8.18229,
8.186201,
8.178654,
1.22941,
1.22941,
1.22941,
1.228778,
1.228778,
1.228778,
7.371419,
7.371419,
7.350933,
7.371419,
7.351749,
7.415751,
7.350933,
7.351749,
7.351749,
7.371379,
7.406766,
7.371379,
7.415751,
7.350933,
7.415751,
7.341942,
7.34194... | [
3.598523,
0.012322,
0.034085,
0.010718,
0.005677,
0.005677,
0.005677,
0.005814,
0.005814,
0.005814,
-0.000977,
-0.000977,
0.002618,
-0.000977,
-0.000247,
0.045079,
0.002618,
-0.000247,
-0.000247,
0.002531,
0.04886,
0.002531,
0.045079,
0.002618,
0.045079,
0.002895,
... | {
"original_mp_id": "mp-775218",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.887837,
1.847129,
1.856516,
1.852872,
0.489806,
0.489807,
0.489807,
0.490165,
0.490164,
0.490165,
-0.4162,
-0.4162,
-0.406556,
-0.4162,
-0.411451,
-0.336096,
-0.406556,
-0.411451,
-0.411451,
-0.410439,
-0.329587,
-0.410439,
-0.336096,
-0.406556,
-0.336096,
-0.4079... | {
"partial_charges": [
1.580418,
2.523953,
2.524563,
2.519019,
1.7503,
1.750301,
1.750299,
1.752844,
1.752843,
1.752844,
-0.864447,
-0.864448,
-0.810126,
-0.864448,
-0.809342,
-0.800986,
-0.810126,
-0.809342,
-0.809342,
-0.851506,
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:40.496041+00:00",
"license": null
} | 4 | [
"Au",
"Ho",
"Lu"
] | 3 | {
"Ho": 1,
"Lu": 1,
"Au": 2
} | {
"Ho": 1,
"Lu": 1,
"Au": 2
} | HoLuAu2 | ABC2 | Au-Ho-Lu | 87.659099 | 13.901057 | 21.914775 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.52578372,
3.52578372
],
[
3.52578372,
0,
3.52578372
],
[
3.52578372,
3.52578372,
0
]
],
... | -20.799775 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
34.6121163,
34.6121163,
34.6121163,
0,
0,
0
] | mp-973285 | 0 | PBE | -0.852963 | -3.969129 | [
0,
0,
0,
0
] | [
19.611079,
7.491601,
12.460171,
12.437149
] | [
-3.669052,
-0.014172,
-0.032814,
-0.032571
] | {
"original_mp_id": "mp-973285",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.079771,
0.022504,
-0.051135,
-0.05114
] | {
"partial_charges": [
1.138826,
1.03153,
-1.085173,
-1.085183
],
"bond_order_sums": [
2.720353,
2.925615,
3.368219,
3.368224
],
"spin_moments": [
-3.714169,
-0.012277,
-0.011081,
-0.011081
],
"dipoles": [
[
0,
0,
0
],
[
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:28.460949+00:00",
"license": null
} | 2 | [
"N",
"Ru"
] | 2 | {
"Ru": 1,
"N": 1
} | {
"Ru": 1,
"N": 1
} | RuN | AB | N-Ru | 30.182372 | 6.331158 | 15.091186 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9011914748,
0,
0
],
[
-0.3780532487,
4.3308999501,
0
],
[
1.3706632513,
-0.0725106572,
2.402142788
... | -15.435078 | [
[
-0.85697259,
-0.38655616,
0.10849181
],
[
0.85697259,
0.38655616,
-0.10849181
]
] | [
-104.59111602,
-38.77180213,
-6.92815165,
-10.98799068,
77.84446928,
44.98363666
] | matpes-20240214_1002197_26 | 0 | PBE | null | -5.31034 | [
0.9463604798,
0.9463604798
] | [
13.310736,
5.689264
] | [
-0.000031,
0.000227
] | {
"original_mp_id": "mp-1002197",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 194,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.622075,
-0.622075
] | {
"partial_charges": [
0.381364,
-0.381364
],
"bond_order_sums": [
4.352052,
2.895035
],
"spin_moments": [
0.000007,
0.00019
],
"dipoles": [
[
-0.026868,
0.010656,
0.011191
],
[
0.00301,
0.028847,
-0.000038
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.745294+00:00",
"license": null
} | 12 | [
"Cr",
"P",
"W"
] | 3 | {
"Cr": 1,
"P": 8,
"W": 3
} | {
"Cr": 1,
"P": 8,
"W": 3
} | CrP8W3 | AB3C8 | Cr-P-W | 181.180423 | 7.802318 | 15.098369 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7768999209,
0,
0
],
[
1.5134890746,
2.1159857565,
0
],
[
-3.9151527156,
0.86160834,
12.6347734209
... | -84.366351 | [
[
1.79225256,
0.16737111,
-1.37382344
],
[
-0.58846458,
-0.71082062,
2.73076052
],
[
-0.41400474,
0.34122792,
0.45560421
],
[
-0.94679044,
0.57709848,
1.06740215
],
[
-0.56660108,
0.51469991,
-0.64862727
],
[
-0.26395718,
0.0133... | [
119.10157668,
70.83053175,
75.85904727,
-10.91325334,
22.53568504,
36.17891315
] | matpes-20240214_1226193_0 | 0 | PBE | null | -4.175795 | [
2.2644145317,
2.8824658772,
0.7038548247,
1.5390913367,
1.0033295155,
0.9571386285,
1.1490909505,
1.4457957248,
0.7385253977,
1.5411443546,
0.7334299683,
1.7107302069
] | [
11.320023,
5.370898,
5.368869,
5.240903,
5.361584,
5.16095,
5.27794,
5.414835,
5.390504,
13.419218,
13.349904,
13.324373
] | [
0.364491,
-0.006802,
-0.004535,
-0.00308,
0.0062,
-0.001759,
-0.003945,
-0.0021,
-0.00503,
-0.011419,
-0.015235,
-0.009539
] | {
"original_mp_id": "mp-1226193",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 543,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.832687,
-0.417721,
-0.307211,
-0.234135,
-0.429208,
-0.184301,
-0.361376,
-0.506612,
-0.399922,
0.642758,
0.620607,
0.744434
] | {
"partial_charges": [
0.465049,
-0.206788,
-0.159219,
-0.017283,
-0.219013,
-0.060792,
-0.077645,
-0.186716,
-0.263462,
0.170913,
0.275047,
0.279909
],
"bond_order_sums": [
4.237549,
4.194089,
3.481903,
3.913219,
4.486206,
3.704523,
4.31... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:21.795278+00:00",
"license": null
} | 2 | [
"Si",
"Ti"
] | 2 | {
"Ti": 1,
"Si": 1
} | {
"Ti": 1,
"Si": 1
} | TiSi | AB | Si-Ti | 29.368869 | 4.294414 | 14.684434 | {
"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": [
[
1.806697,
-2.139481,
0
],
[
1.806697,
2.139481,
0
],
[
0,
0,
3.798949
]
],
"pbc": [
... | -14.287646 | [
[
0,
-0.0381313,
0
],
[
0,
0.0381313,
0
]
] | [
3.22118048,
-11.12707623,
5.09268972,
0,
0,
0
] | mp-1065146 | 0 | PBE | -0.527648 | -5.528246 | [
0.0381313,
0.0381313
] | [
9.051864,
4.948136
] | [
0,
0.000001
] | {
"original_mp_id": "mp-1065146",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.675439,
-0.675439
] | {
"partial_charges": [
0.673747,
-0.673747
],
"bond_order_sums": [
3.342488,
4.226909
],
"spin_moments": [
-0.000001,
0.000001
],
"dipoles": [
[
0,
-0.004223,
0
],
[
0,
0.0092,
0
]
],
"rsquared_moments": [
30.695749,
3... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:32.486145+00:00",
"license": null
} | 6 | [
"O",
"Pb"
] | 2 | {
"Pb": 2,
"O": 4
} | {
"Pb": 1,
"O": 2
} | PbO2 | AB2 | O-Pb | 109.671234 | 7.243448 | 18.278539 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2050246104,
0,
0
],
[
1.3375501742,
3.7779475454,
0
],
[
-1.023759525,
0.5903406759,
6.9034830482
... | -29.609323 | [
[
0.03926489,
0.18970413,
0.53973353
],
[
0.04125424,
-0.29892745,
-0.52994228
],
[
0.13869498,
-0.27072737,
-0.59939951
],
[
0.46366281,
1.04570143,
1.52950259
],
[
-0.1269209,
0.23135057,
0.38673604
],
[
-0.55595603,
-0.897101... | [
-14.75870925,
-2.7802035,
29.47917855,
9.28900795,
8.07973276,
17.12916454
] | matpes-20240214_20725_2 | 0 | PBE | null | -3.693382 | [
0.5734471832,
0.609834693,
0.6721676717,
1.9099353012,
0.4681845424,
1.6952362686
] | [
12.519832,
12.523526,
7.05146,
6.441499,
7.039548,
6.424135
] | [
0.010548,
0.010239,
0.030569,
0.16039,
0.045108,
0.146593
] | {
"original_mp_id": "mp-20725",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.60342,
0.60652,
-0.431708,
-0.186792,
-0.423449,
-0.16799
] | {
"partial_charges": [
1.132746,
1.14194,
-0.803299,
-0.337887,
-0.810071,
-0.32343
],
"bond_order_sums": [
2.624896,
2.570399,
1.920916,
2.170171,
1.771235,
2.236098
],
"spin_moments": [
0.011562,
0.013134,
0.029624,
0.15922,
0.043925,
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:01.600954+00:00",
"license": null
} | 20 | [
"Mn",
"Nd",
"O",
"Sm",
"Sr"
] | 5 | {
"Sr": 2,
"Nd": 1,
"Sm": 1,
"Mn": 4,
"O": 12
} | {
"Sr": 2,
"Nd": 1,
"Sm": 1,
"Mn": 4,
"O": 12
} | Sr2NdSmMn4O12 | ABC2D4E12 | Mn-Nd-O-Sm-Sr | 236.860278 | 6.180478 | 11.843014 | {
"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": [
[
3.880438,
3.914267,
0
],
[
-3.880438,
3.914267,
0
],
[
0,
0.085078,
7.797063
]
],
"pbc": ... | -162.578129 | [
[
0,
-0.00565802,
-0.02370486
],
[
0,
-0.03374812,
-0.02932453
],
[
0,
-0.05665713,
-0.04569119
],
[
0,
-0.17802504,
-0.19137712
],
[
0.07893619,
-0.02311741,
0.07914113
],
[
0.14848233,
-0.01554991,
-0.06071096
],
[
... | [
-44.33867604,
-40.2022673,
-70.85178041,
-0.54432131,
0,
0
] | mp-1218770 | 0 | PBE | -2.424487 | -5.636953 | [
0.0243707525,
0.0447086531,
0.0727854053,
0.2613773459,
0.1141431347,
0.161166444,
0.161166444,
0.1141431347,
0.3881855924,
0.0918016657,
0.3230750863,
0.0993237793,
0.3230750863,
0.0993237793,
0.0918016657,
0.3881855924,
0.2391433029,
0.2045864499,
0.4455044536,
0.0409459558
] | [
8.411691,
8.411433,
11.968245,
14.054888,
11.26538,
11.264837,
11.264837,
11.26538,
7.182767,
7.179888,
7.159211,
7.174,
7.159211,
7.174,
7.179888,
7.182767,
7.169455,
7.168455,
7.182214,
7.181449
] | [
0.001315,
-0.000703,
-3.043286,
5.265328,
-3.089854,
3.099385,
3.099385,
-3.089854,
0.075499,
-0.069258,
-0.019538,
0.011586,
-0.019538,
0.011586,
-0.069258,
0.075499,
0.101323,
-0.097935,
-0.080208,
0.074931
] | {
"original_mp_id": "mp-1218770",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.914899,
0.907096,
1.283385,
1.230967,
0.782789,
0.783842,
0.783842,
0.782789,
-0.62689,
-0.629662,
-0.621519,
-0.622187,
-0.621519,
-0.622187,
-0.629662,
-0.62689,
-0.613997,
-0.614879,
-0.615589,
-0.62463
] | {
"partial_charges": [
1.487389,
1.48656,
1.957744,
1.908108,
1.396078,
1.398606,
1.398606,
1.396078,
-1.048852,
-1.044866,
-1.020475,
-1.036232,
-1.020475,
-1.036232,
-1.044866,
-1.048852,
-1.02604,
-1.023022,
-1.039743,
-1.039514
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.439412+00:00",
"license": null
} | 3 | [
"Al",
"O"
] | 2 | {
"Al": 2,
"O": 1
} | {
"Al": 2,
"O": 1
} | Al2O | AB2 | Al-O | 42.723677 | 2.719228 | 14.241226 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8992153088,
0,
0
],
[
-0.8989969827,
10.2565884204,
0
],
[
-0.1130493811,
-2.4917384039,
1.4367633143... | -15.72322 | [
[
0.00442799,
-0.66931384,
-0.19838588
],
[
-0.03214404,
0.0762288,
-0.22641212
],
[
0.02771606,
0.59308505,
0.424798
]
] | [
-3.57712115,
23.13115949,
-49.20417708,
-10.04246408,
-4.23089193,
-11.26848001
] | matpes-20240214_8022_86 | 0 | PBE | null | -4.580952 | [
0.6981100063,
0.2410529347,
0.7300489006
] | [
2.005883,
2.163884,
7.830233
] | [
-0.000056,
-0.000028,
0.000037
] | {
"original_mp_id": "mp-8022",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 882,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.135099,
0.155968,
-0.291067
] | {
"partial_charges": [
0.292611,
0.308457,
-0.601068
],
"bond_order_sums": [
3.202657,
3.104692,
2.502974
],
"spin_moments": [
-0.000118,
-0.000072,
0.000142
],
"dipoles": [
[
-0.0109,
0.221786,
0.446127
],
[
-0.016854,
-0.25229... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:48.995028+00:00",
"license": null
} | 4 | [
"Mg",
"Mo",
"Ru"
] | 3 | {
"Mg": 1,
"Mo": 1,
"Ru": 2
} | {
"Mg": 1,
"Mo": 1,
"Ru": 2
} | MgMoRu2 | ABC2 | Mg-Mo-Ru | 60.935933 | 8.785176 | 15.233983 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.3063073861,
0,
0
],
[
3.4058126119,
2.4692457802,
0
],
[
4.1729735754,
-0.4614592626,
3.3776232753
... | -28.916734 | [
[
0.05842316,
-0.48014787,
-0.58922108
],
[
-0.9441733,
-0.02778294,
0.39969661
],
[
0.28376938,
0.23100122,
0.27326928
],
[
0.60198076,
0.27692959,
-0.08374482
]
] | [
22.62772006,
-22.87907691,
114.14242543,
8.09818485,
1.16611969,
59.85473469
] | matpes-20240214_1093869_11 | 0 | PBE | null | -5.231742 | [
0.762323241,
1.0256668525,
0.4566866804,
0.6678952224
] | [
6.493714,
11.841555,
14.88115,
14.78358
] | [
-0.000034,
-0.000173,
0.000601,
0.000501
] | {
"original_mp_id": "mp-1093869",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 229,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.045737,
0.148136,
-0.048805,
-0.053594
] | {
"partial_charges": [
0.967272,
0.108072,
-0.559967,
-0.515378
],
"bond_order_sums": [
1.952747,
4.915202,
4.85755,
5.36502
],
"spin_moments": [
-0.000019,
-0.000177,
0.000588,
0.000503
],
"dipoles": [
[
-0.00115,
-0.000308,
-0.010165
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:17.030636+00:00",
"license": null
} | 3 | [
"Cr",
"Fe",
"Zr"
] | 3 | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | {
"Zr": 1,
"Cr": 1,
"Fe": 1
} | ZrCrFe | ABC | Cr-Fe-Zr | 48.8901 | 6.761192 | 16.2967 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.134646836,
0,
0
],
[
0.3574097,
2.6474722726,
0
],
[
0.5583402827,
1.467165239,
5.8911609314
]
... | -24.74054 | [
[
-0.22653187,
-0.87019081,
0.28013011
],
[
0.02131577,
0.32372872,
0.0134832
],
[
0.20521609,
0.5464621,
-0.29361331
]
] | [
-77.70187349,
48.40570377,
-82.98514462,
-1.01011899,
26.06902762,
-2.64178466
] | matpes-20240214_631429_12 | 0 | PBE | null | -4.58369 | [
0.9418182481,
0.3247097826,
0.6534089425
] | [
11.367814,
11.903891,
14.728295
] | [
-0.037889,
-0.461513,
0.951069
] | {
"original_mp_id": "mp-631429",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 143,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.090283,
0.114803,
-0.205086
] | {
"partial_charges": [
0.307577,
0.110482,
-0.418059
],
"bond_order_sums": [
4.26151,
4.085582,
4.436324
],
"spin_moments": [
-0.03838,
-0.456231,
0.946277
],
"dipoles": [
[
-0.037958,
-0.012211,
-0.195348
],
[
-0.007113,
-0.020... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:32.246062+00:00",
"license": null
} | 9 | [
"Al",
"Co",
"Pu"
] | 3 | {
"Pu": 3,
"Al": 3,
"Co": 3
} | {
"Pu": 1,
"Al": 1,
"Co": 1
} | PuAlCo | ABC | Al-Co-Pu | 205.483813 | 7.99824 | 22.831535 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1234841179,
0,
0
],
[
-1.1417785698,
31.7442017006,
0
],
[
0.9253907788,
9.2002772619,
1.5698164663
... | -71.168676 | [
[
-0.99506418,
1.44055334,
-2.84583158
],
[
0.22729118,
0.13064127,
0.24929691
],
[
0.87150135,
-0.97655469,
2.07634602
],
[
0.0526906,
-0.82168627,
0.75300497
],
[
-0.09650144,
0.29238438,
0.08180351
],
[
0.15660746,
0.18613596... | [
-84.28018488,
-28.46764802,
-58.78530625,
8.15763096,
4.882539,
5.3062762
] | matpes-20240214_1079793_8 | 0 | PBE | null | -3.815857 | [
3.3412728158,
0.3617697766,
2.4544625604,
1.1157782533,
0.3185796099,
0.2570527336,
0.1114016894,
0.5455688784,
0.2731048414
] | [
15.590255,
15.02201,
15.501737,
2.101527,
2.699802,
1.843792,
10.861018,
10.221793,
10.158067
] | [
-0.097944,
5.158372,
-0.219405,
0.013686,
0.047805,
0.02662,
-0.315788,
-0.284223,
-0.65095
] | {
"original_mp_id": "mp-1079793",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 160,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.423042,
0.574807,
0.242907,
-0.838258,
-0.139144,
-0.614336,
0.145233,
0.053002,
0.152747
] | {
"partial_charges": [
0.220751,
0.73319,
0.419127,
0.257368,
-0.203103,
0.576649,
-0.793226,
-0.710302,
-0.500455
],
"bond_order_sums": [
5.284817,
3.555337,
5.426987,
3.577166,
2.810456,
3.260796,
4.491037,
4.200448,
3.947844
],
"spin_m... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.