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 14:41:23.853173+00:00",
"license": null
} | 10 | [
"F",
"Fe",
"Li"
] | 3 | {
"Li": 2,
"Fe": 2,
"F": 6
} | {
"Li": 1,
"Fe": 1,
"F": 3
} | LiFeF3 | ABC3 | F-Fe-Li | 112.614263 | 3.532437 | 11.261426 | {
"crystal_system": "Trigonal",
"symbol": "R-3",
"number": 148,
"point_group": "-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.080455,
-2.587427,
0
],
[
5.080455,
2.587427,
0
],
[
3.762703,
0,
4.28344
]
],
"pbc": [... | -54.377431 | [
[
-0.07078317,
0,
-0.02177563
],
[
0.07078317,
0,
0.02177563
],
[
-0.00419804,
0,
-0.00129148
],
[
0.00419804,
0,
0.00129148
],
[
0.0209479,
0.00000134,
0.0277372
],
[
-0.02992378,
0.01762562,
0.00143949
],
[
-0.0299... | [
-16.60398789,
-23.80692923,
-23.12522249,
0.00258945,
2.21590374,
0.00079662
] | mp-754051 | 0 | PBE | -2.306196 | -4.454339 | [
0.0740569728,
0.0740569728,
0.0043922045,
0.0043922045,
0.0347586936,
0.0347586999,
0.0347586975,
0.0347586975,
0.0347586999,
0.0347586936
] | [
2.084183,
2.084184,
12.516356,
12.516355,
7.799825,
7.799816,
7.799816,
7.799825,
7.799825,
7.799816
] | [
0.001632,
0.001632,
3.687903,
3.687903,
0.103478,
0.103478,
0.103478,
0.103478,
0.103478,
0.103478
] | {
"original_mp_id": "mp-754051",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.396449,
0.396449,
0.666788,
0.666788,
-0.354412,
-0.354412,
-0.354412,
-0.354412,
-0.354412,
-0.354412
] | {
"partial_charges": [
0.850736,
0.850736,
1.054198,
1.054199,
-0.634978,
-0.634978,
-0.634978,
-0.634978,
-0.634978,
-0.634978
],
"bond_order_sums": [
0.421673,
0.421673,
2.34133,
2.341329,
1.12174,
1.12174,
1.121739,
1.121739,
1.12174,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:30.774632+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 | 350.606697 | 4.053871 | 15.243769 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.29574767,
-0.03256295,
0.0079433
],
[
-3.17581087,
5.46261331,
0.01674377
],
[
0.01214193,
0.04026617,
... | -186.135672 | [
[
0.00269555,
-0.00680382,
-0.02279008
],
[
0.01488116,
-0.79808471,
-0.38787323
],
[
-0.1858385,
-0.41181408,
0.00077856
],
[
0.00784575,
-0.56506513,
0.00402274
],
[
-0.3229864,
-0.45948145,
0.67726741
],
[
-0.01248071,
-0.575... | [
-84.09014436,
-91.68809298,
-37.03261071,
-4.60826139,
-3.16347725,
6.85643023
] | mp-1233223 | 0 | PBE | -1.73256 | -5.815757 | [
0.0239362842,
0.8874718563,
0.4518045935,
0.5651339128,
0.8798491701,
0.7193501709,
1.2073569055,
0.9653319385,
0.7979039322,
0.3473914841,
0.7880649498,
0.6303841223,
0.7466889858,
0.5242247954,
0.8094027837,
1.5157993076,
0.6986837792,
0.7162078903,
0.6862406312,
0.6220629409... | [
6.257064,
9.486735,
9.861151,
9.669697,
9.621717,
9.661695,
9.652937,
6.918989,
7.099319,
7.099965,
6.862254,
6.920518,
7.082767,
7.038583,
6.898333,
6.751817,
7.079583,
6.990236,
7.022824,
6.99352,
7.096811,
6.910633,
7.022852
] | [
-0.001146,
-0.12619,
-1.398018,
-0.783189,
0.558147,
0.733259,
-0.014109,
-0.021606,
-0.002562,
-0.042786,
-0.016119,
0.002272,
0.039464,
0.005652,
0.033409,
-0.012511,
-0.032059,
-0.024193,
0.000645,
-0.013977,
0.009936,
-0.04051,
0.023326
] | {
"original_mp_id": "mp-1233223",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.73458,
1.464351,
1.188431,
1.32356,
1.348783,
1.32775,
1.339557,
-0.548967,
-0.588606,
-0.585955,
-0.505263,
-0.528096,
-0.576871,
-0.553733,
-0.529784,
-0.448212,
-0.572239,
-0.533145,
-0.549863,
-0.531179,
-0.591993,
-0.532473,
-0.550634
] | {
"partial_charges": [
1.436148,
2.03755,
1.706995,
1.884565,
1.941697,
1.898352,
1.855349,
-0.761831,
-0.897825,
-0.885319,
-0.665785,
-0.75489,
-0.886585,
-0.837271,
-0.707167,
-0.554822,
-0.864393,
-0.816861,
-0.843631,
-0.803602,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:19.886030+00:00",
"license": null
} | 4 | [
"Mg",
"Zr"
] | 2 | {
"Mg": 3,
"Zr": 1
} | {
"Mg": 3,
"Zr": 1
} | Mg3Zr | AB3 | Mg-Zr | 98.941297 | 2.754757 | 24.735324 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.6742730722,
0,
0
],
[
2.7564884742,
2.8139078943,
0
],
[
0.270102977,
-1.5613382292,
6.196657469
... | -9.67859 | [
[
-0.7429444,
-1.20249111,
-0.30871632
],
[
0.18526855,
0.35056021,
0.16038252
],
[
0.46397129,
1.31681832,
0.35219173
],
[
0.09370455,
-0.46488742,
-0.20385793
]
] | [
-20.16421744,
89.52730111,
87.23476539,
119.18484248,
-54.69369007,
-74.62606983
] | matpes-20240214_1094467_0 | 0 | PBE | null | -1.852831 | [
1.446809254,
0.4277142144,
1.4399023788,
0.5161965823
] | [
7.611139,
7.777483,
7.840631,
12.770747
] | [
0.000178,
0.000066,
0.000188,
0.002274
] | {
"original_mp_id": "mp-1094467",
"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"
} | [
-0.070239,
0.041277,
-0.081024,
0.109987
] | {
"partial_charges": [
0.114228,
0.06421,
0.120589,
-0.299028
],
"bond_order_sums": [
2.686681,
2.320947,
2.754934,
3.95174
],
"spin_moments": [
0.00022,
0.000039,
0.000221,
0.002226
],
"dipoles": [
[
-0.025779,
-0.04447,
0.047117
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:07.295010+00:00",
"license": null
} | 18 | [
"Ag",
"C",
"N"
] | 3 | {
"Ag": 3,
"C": 6,
"N": 9
} | {
"Ag": 1,
"C": 2,
"N": 3
} | AgC2N3 | AB2C3 | Ag-C-N | 364.880055 | 2.374346 | 20.271114 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.283891172,
0,
0
],
[
-2.6493061985,
5.2572237226,
0
],
[
-0.0198209284,
0.5012073001,
13.1352941172
... | -112.27735 | [
[
2.69545279,
-4.00662694,
2.7857793
],
[
-0.82163613,
0.52798733,
-0.83833539
],
[
-2.17465491,
-2.29408933,
-1.02230181
],
[
0.65989552,
-0.75520847,
-0.63652033
],
[
-2.51110956,
1.23895391,
3.16839105
],
[
-0.86706734,
0.754... | [
34.8874421,
27.68499005,
105.72336678,
0.85187602,
10.22754182,
7.04250933
] | matpes-20240214_1182983_1 | 0 | PBE | null | -4.220845 | [
5.5748624636,
1.2871141274,
3.3222087265,
1.1878383985,
4.2284015726,
1.3831054693,
3.8079670799,
2.5490696104,
1.0862041047,
2.2910215659,
3.0006904284,
5.3864877218,
3.3167297711,
2.6124809402,
1.7995533847,
2.2166453876,
4.1833117345,
4.6881117364
] | [
10.365011,
10.404426,
10.415516,
3.551596,
3.681351,
3.611752,
3.572987,
3.426586,
3.490589,
5.789143,
5.063553,
5.628634,
5.113763,
5.036269,
5.757012,
5.729971,
5.707201,
5.654639
] | [
0.006636,
0.004121,
0.009822,
0.017526,
-0.014977,
0.029585,
-0.004906,
0.003446,
0.027791,
0.036178,
0.039396,
0.015222,
0.036822,
-0.004192,
-0.006527,
0.020691,
0.048126,
0.001505
] | {
"original_mp_id": "mp-1182983",
"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"
} | [
0.621461,
0.517874,
0.538833,
-0.028221,
0.001339,
-0.049949,
0.021842,
0.02014,
-0.038508,
-0.194508,
-0.060121,
-0.283041,
-0.110053,
-0.063724,
-0.237223,
-0.267808,
-0.199417,
-0.188918
] | {
"partial_charges": [
0.531853,
0.375155,
0.478813,
-0.130627,
-0.018046,
-0.101017,
-0.041666,
0.021836,
-0.161045,
-0.120607,
-0.007945,
-0.1648,
-0.042873,
-0.007732,
-0.126683,
-0.18659,
-0.160077,
-0.137949
],
"bond_order_sums": [
1... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:39.085235+00:00",
"license": null
} | 2 | [
"Ag",
"Cd"
] | 2 | {
"Cd": 1,
"Ag": 1
} | {
"Cd": 1,
"Ag": 1
} | CdAg | AB | Ag-Cd | 39.334057 | 9.299377 | 19.667028 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0541240749,
0,
0
],
[
-1.0922791385,
2.9759648838,
0
],
[
0.1674311006,
0.2883569316,
4.3276712525
... | -3.295498 | [
[
-0.34737117,
-0.56899968,
0.68601877
],
[
0.34737117,
0.56899968,
-0.68601877
]
] | [
-8.38380677,
13.06353633,
94.15394419,
-59.79177784,
-37.10070329,
40.57560646
] | matpes-20240214_1226728_11 | 0 | PBE | null | -1.541672 | [
0.9565819977,
0.9565819977
] | [
11.815192,
11.184808
] | [
0.00007,
0.000034
] | {
"original_mp_id": "mp-1226728",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.024266,
-0.024266
] | {
"partial_charges": [
0.097372,
-0.097372
],
"bond_order_sums": [
3.079463,
2.982432
],
"spin_moments": [
0.000079,
0.000025
],
"dipoles": [
[
-0.013118,
-0.01841,
0.007496
],
[
0.011716,
0.018441,
-0.010569
]
],
"rsquared_mo... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.190787+00:00",
"license": null
} | 12 | [
"Er",
"Mg"
] | 2 | {
"Er": 4,
"Mg": 8
} | {
"Er": 1,
"Mg": 2
} | ErMg2 | AB2 | Er-Mg | 302.354412 | 4.742235 | 25.196201 | {
"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": [
[
5.98640816,
0.00000307,
0
],
[
-2.99320101,
5.18438346,
0
],
[
0,
0,
9.74210354
]
],
"pbc... | -34.008894 | [
[
0,
0,
0.05010887
],
[
0,
0,
0.05010887
],
[
0,
0,
-0.05010887
],
[
0,
0,
-0.05010887
],
[
-5e-8,
-0.08330078,
0
],
[
0.07214052,
-0.04165035,
0
],
[
-0.07214057,
-0.04165043,
0
],
[
0.07214057,
... | [
23.03480004,
23.0348307,
18.67631209,
0,
0,
0.00002545
] | mp-30607 | 0 | PBE | -0.104095 | -1.814508 | [
0.05010887,
0.05010887,
0.05010887,
0.05010887,
0.08330078,
0.083300698,
0.0833007813,
0.0833007813,
0,
0,
0.08330078,
0.083300698
] | [
21.197644,
21.197591,
21.197584,
21.197606,
8.24562,
8.278118,
8.313006,
8.288209,
8.768386,
8.76834,
8.245247,
8.302653
] | [
2.551752,
2.55175,
2.551749,
2.551751,
0.04066,
0.041204,
0.041816,
0.041362,
0.020782,
0.020782,
0.040658,
0.041657
] | {
"original_mp_id": "mp-30607",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.075231,
0.075231,
0.075231,
0.075231,
-0.038909,
-0.038914,
-0.038907,
-0.038909,
-0.033734,
-0.033734,
-0.038907,
-0.038911
] | {
"partial_charges": [
0.060402,
0.060402,
0.060402,
0.060402,
-0.027593,
-0.027594,
-0.027588,
-0.027593,
-0.038033,
-0.038033,
-0.027588,
-0.027587
],
"bond_order_sums": [
2.445719,
2.445718,
2.445718,
2.445719,
2.117697,
2.117695,
2.11... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:35.207655+00:00",
"license": null
} | 19 | [
"As",
"Cu",
"O"
] | 3 | {
"Cu": 5,
"As": 2,
"O": 12
} | {
"Cu": 5,
"As": 2,
"O": 12
} | Cu5(AsO6)2 | A2B5C12 | As-Cu-O | 241.046126 | 4.543674 | 12.686638 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.678173789,
0,
0
],
[
1.1182949237,
4.2394409358,
0
],
[
2.3691269665,
-1.1679207168,
7.4051460717
... | -94.010853 | [
[
-0.16224626,
-0.79440994,
-0.40203619
],
[
1.03914376,
0.07203836,
1.4645664
],
[
-0.01523796,
-0.75295907,
0.37073604
],
[
2.94303358,
0.40429036,
-0.30997888
],
[
0.31518294,
0.75907389,
0.85489965
],
[
-0.66220489,
-1.08236... | [
51.39782969,
-3.92653495,
51.18881752,
-21.15292167,
-1.22310415,
8.20234633
] | matpes-20240214_1188383_0 | 0 | PBE | null | -3.729366 | [
0.9050105523,
1.7972100654,
0.839419304,
2.9868016764,
1.1859118297,
1.9255255015,
4.402924848,
0.561645812,
1.1212906589,
2.1398037625,
1.4006316514,
2.7818920677,
2.1938392258,
1.4162420205,
0.6358566923,
1.6009147735,
0.6281021083,
2.2898825452,
1.4643804246
] | [
15.794069,
15.93462,
15.890611,
15.874616,
15.876,
2.693261,
2.655159,
6.843896,
7.009644,
6.248593,
7.012181,
6.970307,
6.956511,
6.991179,
7.03144,
7.05946,
7.032147,
6.313291,
6.813014
] | [
0.35053,
0.470399,
0.519844,
0.307181,
0.522493,
-0.007006,
-0.004069,
0.317555,
0.129169,
0.604208,
0.116754,
0.106576,
0.13241,
0.085992,
0.189057,
0.097718,
0.166134,
0.462131,
0.392538
] | {
"original_mp_id": "mp-1188383",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 613,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.762062,
0.695524,
0.686933,
0.730351,
0.703624,
0.571322,
0.552795,
-0.522956,
-0.397406,
-0.1396,
-0.431692,
-0.407265,
-0.415372,
-0.411898,
-0.4228,
-0.447272,
-0.42809,
-0.168411,
-0.50985
] | {
"partial_charges": [
1.123834,
0.923177,
0.955938,
1.076878,
0.982865,
1.547321,
1.493271,
-0.806542,
-0.75477,
-0.152243,
-0.767844,
-0.769818,
-0.745543,
-0.786708,
-0.778668,
-0.795739,
-0.761753,
-0.230145,
-0.753508
],
"bond_order_... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:48.732728+00:00",
"license": null
} | 20 | [
"Ba",
"F",
"O",
"Ti"
] | 4 | {
"Ba": 4,
"Ti": 2,
"O": 2,
"F": 12
} | {
"Ba": 2,
"Ti": 1,
"O": 1,
"F": 6
} | Ba2TiOF6 | ABC2D6 | Ba-F-O-Ti | 322.661825 | 4.657582 | 16.133091 | {
"crystal_system": "Monoclinic",
"symbol": "Cc",
"number": 9,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.719641,
5.802922,
0
],
[
-4.719641,
5.802922,
0
],
[
0,
4.36055,
5.890632
]
],
"pbc": [... | -133.796268 | [
[
0.04406559,
-0.0100738,
0.01007946
],
[
0.05611623,
0.00291232,
-0.00096856
],
[
-0.05611623,
0.00291232,
-0.00096856
],
[
-0.04406559,
-0.0100738,
0.01007946
],
[
0.00647818,
-0.00420736,
-0.01294014
],
[
-0.00647818,
-0.0042... | [
-8.89440369,
-8.50281377,
-10.1140351,
-1.46968331,
0,
0
] | mp-561256 | 3.9028 | PBE | -3.66718 | -5.759866 | [
0.0463125597,
0.0562000977,
0.0562000977,
0.0463125597,
0.0150703655,
0.0150703655,
0.0163496805,
0.0163496805,
0.0461035612,
0.0402545063,
0.0362415271,
0.0255724059,
0.0346975082,
0.0359173302,
0.0359173302,
0.0362415271,
0.0255724059,
0.0402545063,
0.0461035612,
0.0346975082... | [
8.28568,
8.29448,
8.29448,
8.28568,
7.738134,
7.738134,
7.054877,
7.054877,
7.833066,
7.74806,
7.722888,
7.759758,
7.732694,
7.830362,
7.830362,
7.722888,
7.759758,
7.74806,
7.833066,
7.732694
] | [
-0.000005,
-0.000004,
-0.000004,
-0.000005,
-0.000001,
-0.000001,
0,
0,
-0.000002,
0.000004,
0.000001,
0.000004,
0.000003,
0,
0,
0.000001,
0.000004,
0.000004,
-0.000002,
0.000003
] | {
"original_mp_id": "mp-561256",
"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 14:40:50.721282+00:00",
"license": null
} | 4 | [
"Os",
"Ta",
"Zr"
] | 3 | {
"Zr": 1,
"Ta": 1,
"Os": 2
} | {
"Zr": 1,
"Ta": 1,
"Os": 2
} | ZrTaOs2 | ABC2 | Os-Ta-Zr | 68.118758 | 15.909285 | 17.029689 | {
"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": [
[
7.7597618572,
0,
0
],
[
-3.7985817938,
2.4334049881,
0
],
[
3.0766492169,
-0.8294854003,
3.607480008
... | -43.256253 | [
[
-0.06465014,
0.05612838,
0.1594317
],
[
0.13645244,
0.11244835,
0.24875508
],
[
-0.22763179,
1.71155348,
-0.52154042
],
[
0.15582949,
-1.88013021,
0.11335363
]
] | [
82.60939367,
57.67218271,
74.92588321,
90.04993159,
-98.04072571,
-53.97823025
] | matpes-20240214_1097629_31 | 0 | PBE | null | -7.921819 | [
0.1809654735,
0.3051933643,
1.8036729073,
1.8899792279
] | [
10.499632,
9.914528,
15.295129,
15.29071
] | [
-0.000231,
-0.000255,
-0.000566,
-0.000591
] | {
"original_mp_id": "mp-1097629",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 66,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.27013,
0.010634,
-0.141047,
-0.139717
] | {
"partial_charges": [
1.125396,
0.619958,
-0.874872,
-0.870483
],
"bond_order_sums": [
3.992637,
5.396235,
5.611471,
5.579509
],
"spin_moments": [
-0.000291,
-0.000255,
-0.000522,
-0.000575
],
"dipoles": [
[
-0.002555,
0.001736,
0.0038... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:29.988779+00:00",
"license": null
} | 4 | [
"Co",
"Fe",
"Ti"
] | 3 | {
"Ti": 2,
"Fe": 1,
"Co": 1
} | {
"Ti": 2,
"Fe": 1,
"Co": 1
} | Ti2FeCo | ABC2 | Co-Fe-Ti | 52.953412 | 6.601345 | 13.238353 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8084136643,
0,
0
],
[
0.7180084897,
6.636398845,
0
],
[
-0.2121856022,
-1.8047649418,
2.8411907428
... | -30.795862 | [
[
0.32914991,
0.27153265,
0.02468434
],
[
-0.27511883,
-0.33750006,
-0.02979942
],
[
0.14909658,
0.91342555,
0.52680858
],
[
-0.20312766,
-0.84745814,
-0.5216935
]
] | [
59.87630253,
36.34613285,
71.60149992,
-2.67504778,
27.49495071,
-45.38968455
] | matpes-20240214_1096315_7 | 0 | PBE | null | -5.253309 | [
0.4274095927,
0.4364454909,
1.0649428649,
1.0156821615
] | [
9.193938,
9.143231,
14.770871,
9.891961
] | [
0.003832,
0.00251,
-0.004152,
0.006992
] | {
"original_mp_id": "mp-1096315",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 618,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.158905,
0.170185,
-0.191718,
-0.137373
] | {
"partial_charges": [
0.408554,
0.456655,
-0.405449,
-0.45976
],
"bond_order_sums": [
3.745684,
3.674776,
4.252652,
4.132328
],
"spin_moments": [
0.002934,
0.001941,
-0.00438,
0.008687
],
"dipoles": [
[
-0.024632,
-0.147689,
-0.092147
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:28.212891+00:00",
"license": null
} | 12 | [
"As",
"Si"
] | 2 | {
"Si": 6,
"As": 6
} | {
"Si": 1,
"As": 1
} | SiAs | AB | As-Si | 288.356624 | 3.559079 | 24.029719 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.67582888,
-0.00367586,
0.00350326
],
[
-1.84754084,
8.01364194,
-2.58493981
],
[
0.00884,
-0.27912044,
... | -61.626634 | [
[
0.00357902,
0.15736767,
-0.078245
],
[
-0.00357902,
-0.15736767,
0.078245
],
[
0.0023173,
-0.12056295,
0.1527046
],
[
-0.0023173,
0.12056295,
-0.1527046
],
[
0.00097798,
-0.02771345,
0.05751152
],
[
-0.00097798,
0.02771345,
... | [
19.59371456,
18.38810042,
19.73570077,
-1.06690164,
0.16400359,
-0.01701997
] | mp-1863 | 1.2403 | PBE | -0.090124 | -3.871954 | [
0.1757830281,
0.1757830281,
0.1945751517,
0.1945751517,
0.0638479967,
0.0638479967,
0.3240463048,
0.3240463048,
0.3615592791,
0.3615592791,
0.3091385638,
0.3091385638
] | [
3.286743,
3.286677,
3.277912,
3.278021,
3.335107,
3.36126,
5.68989,
5.689826,
5.70604,
5.706149,
5.691106,
5.691268
] | [
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1863",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.04376,
-0.04376,
-0.046383,
-0.046383,
-0.036955,
-0.036955,
0.045816,
0.045817,
0.04442,
0.04442,
0.036861,
0.036862
] | {
"partial_charges": [
0.07952,
0.07952,
0.076628,
0.076628,
0.094936,
0.094936,
-0.084186,
-0.084185,
-0.072238,
-0.072238,
-0.094661,
-0.09466
],
"bond_order_sums": [
3.954305,
3.954305,
3.962383,
3.962383,
3.83793,
3.83793,
3.034994,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:00.125531+00:00",
"license": null
} | 36 | [
"C",
"F"
] | 2 | {
"C": 22,
"F": 14
} | {
"C": 11,
"F": 7
} | C11F7 | A7B11 | C-F | 527.211377 | 1.669993 | 14.64476 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.1896977241,
0,
0
],
[
0.8630570636,
6.1368352907,
0
],
[
1.0192443402,
0.9485953238,
13.8794055572
... | -244.454502 | [
[
-1.573402,
-0.35208502,
-2.17854538
],
[
1.84229155,
0.86656445,
0.853151
],
[
2.94074603,
1.29575811,
1.77498242
],
[
-1.10443124,
-0.24066053,
-0.69427992
],
[
-0.82760148,
0.33473501,
0.44509031
],
[
-0.58962889,
-0.6439577... | [
-9.53287419,
-17.23595657,
-26.87244451,
-15.75794458,
-19.72336025,
-12.81344227
] | matpes-20240214_1588_1 | 1.9832 | PBE | null | -5.848369 | [
2.7102800017,
2.207450731,
3.671176771,
1.3265407879,
0.9975355235,
0.8843700541,
1.7739659741,
1.6416783206,
3.6007026946,
0.5674366509,
1.4442986291,
3.4107619225,
1.5504203442,
2.0399116059,
3.3589298861,
0.8815061441,
2.765435199,
1.9012798369,
0.8412583878,
1.9701978738,
... | [
3.431217,
3.450936,
3.412325,
3.398145,
3.911621,
3.872669,
4.172607,
3.950047,
3.941787,
4.199344,
3.853756,
3.827171,
3.467317,
3.45189,
3.319146,
3.405117,
3.457594,
3.381479,
3.413281,
3.364657,
3.394251,
3.413735,
7.609372,
7.595686,
7.605811,
7.608461,
7.583... | [
-0.000001,
-0.000003,
-0.000003,
-0.000002,
-0.000005,
-0.000002,
-0.000002,
-0.000004,
-0.000018,
-0.000008,
-0.000007,
-0.000004,
-0.00001,
-0.000006,
-0.000005,
-0.000011,
-0.000011,
-0.000007,
-0.000006,
-0.00001,
-0.000011,
-0.000007,
-0.000004,
-0.000005,
-0.000... | {
"original_mp_id": "mp-1588",
"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"
} | [
0.101362,
0.093446,
0.09645,
0.098465,
-0.006174,
-0.000582,
-0.019795,
-0.034629,
-0.03295,
-0.027074,
-0.015411,
-0.015925,
0.102567,
0.101369,
0.104911,
0.098959,
0.081369,
0.083615,
0.076499,
0.086893,
0.089721,
0.087261,
-0.082571,
-0.098428,
-0.090465,
-0.0859... | {
"partial_charges": [
0.149418,
0.133497,
0.132457,
0.150478,
-0.049511,
-0.029561,
-0.031195,
-0.059093,
-0.053769,
-0.028717,
-0.059331,
-0.072236,
0.167375,
0.184504,
0.149401,
0.149285,
0.075058,
0.084215,
0.053676,
0.074807,
0.1... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:31.609589+00:00",
"license": null
} | 6 | [
"Cu",
"La",
"Ni"
] | 3 | {
"La": 1,
"Cu": 1,
"Ni": 4
} | {
"La": 1,
"Cu": 1,
"Ni": 4
} | LaCuNi4 | ABC4 | Cu-La-Ni | 95.630466 | 7.592029 | 15.938411 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5641350414,
0,
0
],
[
2.1216746205,
8.1489650087,
0
],
[
0.9096995081,
-1.10564423,
2.5711968878
... | -28.150907 | [
[
-0.18787099,
-0.07203228,
-0.37974755
],
[
-0.54497381,
0.00097109,
1.02145038
],
[
0.4224128,
-1.11344305,
-0.05998852
],
[
-0.28648544,
0.67895751,
-0.24350027
],
[
0.68401577,
0.07983461,
0.54607299
],
[
-0.08709833,
0.4257... | [
3.27567979,
4.79223199,
55.57455198,
42.52416515,
34.61847937,
-38.74052017
] | matpes-20240214_1222960_2 | 0 | PBE | null | -4.358168 | [
0.4297584903,
1.1577384313,
1.192386943,
0.7761118407,
0.8788895545,
0.985281929
] | [
10.040503,
17.248637,
16.064833,
16.163306,
16.407098,
16.075625
] | [
-0.04788,
-0.006679,
0.329012,
0.177831,
0.062573,
0.476731
] | {
"original_mp_id": "mp-1222960",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 875,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.009848,
0.071544,
-0.023187,
-0.024982,
-0.056338,
0.023116
] | {
"partial_charges": [
0.68837,
-0.113626,
0.043014,
-0.21129,
-0.394531,
-0.011936
],
"bond_order_sums": [
4.147811,
3.402146,
3.596129,
3.208919,
3.797203,
3.130394
],
"spin_moments": [
-0.0678,
0.000788,
0.332853,
0.179579,
0.06874,
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 14:41:09.880840+00:00",
"license": null
} | 3 | [
"Eu",
"Hg"
] | 2 | {
"Eu": 1,
"Hg": 2
} | {
"Eu": 1,
"Hg": 2
} | EuHg2 | AB2 | Eu-Hg | 120.976086 | 7.592552 | 40.325362 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7093499012,
0,
0
],
[
-3.7993418496,
5.9613203001,
0
],
[
1.5062755405,
2.1577245085,
3.0246604841
... | -11.689478 | [
[
-0.17788589,
0.02872619,
-0.08988011
],
[
-0.0881388,
1.0858774,
0.10399173
],
[
0.26602469,
-1.11460359,
-0.01411162
]
] | [
-20.97153005,
16.89144006,
-9.07732939,
-26.26382362,
-0.49319793,
24.222373
] | matpes-20240214_20719_18 | 0 | PBE | null | -0.727458 | [
0.2013629013,
1.0944005006,
1.1459971363
] | null | null | {
"original_mp_id": "mp-20719",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 62,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:41:02.449239+00:00",
"license": null
} | 4 | [
"Pb",
"Tc",
"Y"
] | 3 | {
"Y": 2,
"Tc": 1,
"Pb": 1
} | {
"Y": 2,
"Tc": 1,
"Pb": 1
} | Y2TcPb | ABC2 | Pb-Tc-Y | 118.829539 | 6.749667 | 29.707385 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7763283393,
0,
0
],
[
-0.9840417392,
9.4432537726,
0
],
[
0.5121755995,
1.5806019934,
3.3322149064
... | -24.618603 | [
[
0.07516966,
0.22599283,
0.30098239
],
[
-0.6555999,
0.52646873,
0.24947515
],
[
0.52109638,
-0.80861753,
0.01358047
],
[
0.05933385,
0.05615597,
-0.56403801
]
] | [
11.20963334,
16.894372,
-5.42595901,
29.49747797,
-33.30375628,
-70.21603297
] | matpes-20240214_1096226_33 | 0 | PBE | null | -4.017854 | [
0.3838145856,
0.8770509695,
0.9620749328,
0.5699235698
] | [
10.351519,
10.2953,
13.763563,
14.589618
] | [
-0.006367,
0.00352,
0.011195,
0.001598
] | {
"original_mp_id": "mp-1096226",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 794,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.088271,
0.180004,
0.017836,
-0.28611
] | {
"partial_charges": [
0.283204,
0.284589,
-0.430541,
-0.137252
],
"bond_order_sums": [
3.217241,
2.999268,
4.946292,
4.566504
],
"spin_moments": [
-0.007444,
0.003074,
0.012898,
0.001419
],
"dipoles": [
[
0.07905,
0.421967,
-0.202121
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:34.933703+00:00",
"license": null
} | 24 | [
"O",
"S",
"Zn"
] | 3 | {
"Zn": 4,
"S": 4,
"O": 16
} | {
"Zn": 1,
"S": 1,
"O": 4
} | ZnSO4 | ABC4 | O-S-Zn | 272.603193 | 3.934362 | 11.358466 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.75275201,
0,
0
],
[
0,
6.66785586,
0
],
[
0,
0,
8.60200284
]
],
"pbc": [
true,
... | -133.599926 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00928434,
0,
-0.0385098
],
[
-0.00928434,
0,
0.0385098
],
[
0.00928434,
0,
0.0385098
],
[
0.00928434,
0,
-0.0385098
],
[
0.1341... | [
66.17086787,
70.92660697,
63.5851645,
0,
0,
0
] | mp-5126 | 4.2082 | PBE | -1.394078 | -4.385075 | [
0,
0,
0,
0,
0.0396131754,
0.0396131754,
0.0396131754,
0.0396131754,
0.5686870764,
0.5686870764,
0.5686870764,
0.5686870764,
0.5686870764,
0.5686870764,
0.5686870764,
0.5686870764,
0.5390202422,
0.5390202422,
0.5390202422,
0.5390202422,
0.4580226734,
0.4580226734,
0.458022... | [
10.561578,
10.561578,
10.561578,
10.561578,
2.053963,
2.053963,
2.053963,
2.053963,
7.358233,
7.358247,
7.358247,
7.358233,
7.358247,
7.358233,
7.358233,
7.358247,
7.342982,
7.342982,
7.342982,
7.342982,
7.324996,
7.324996,
7.324996,
7.324996
] | [
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001
] | {
"original_mp_id": "mp-5126",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.749303,
0.749303,
0.749304,
0.749304,
0.617981,
0.617981,
0.617981,
0.617981,
-0.344231,
-0.344231,
-0.344231,
-0.344231,
-0.344231,
-0.344231,
-0.344231,
-0.344231,
-0.332926,
-0.332926,
-0.332926,
-0.332926,
-0.345897,
-0.345897,
-0.345897,
-0.345897
] | {
"partial_charges": [
1.132128,
1.132128,
1.132129,
1.132129,
1.543092,
1.543092,
1.543092,
1.543092,
-0.657467,
-0.657467,
-0.657467,
-0.657467,
-0.657467,
-0.657467,
-0.657467,
-0.657467,
-0.670828,
-0.670828,
-0.670828,
-0.670828,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:03.831352+00:00",
"license": null
} | 5 | [
"Al",
"Au",
"Ce"
] | 3 | {
"Ce": 1,
"Al": 3,
"Au": 1
} | {
"Ce": 1,
"Al": 3,
"Au": 1
} | CeAl3Au | ABC3 | Al-Au-Ce | 101.681401 | 6.82672 | 20.33628 | {
"crystal_system": "Tetragonal",
"symbol": "I4mm",
"number": 107,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.15886295,
2.15886295,
5.45420408
],
[
2.15886295,
-2.15886295,
5.45420408
],
[
2.15886295,
2.15886295,
... | -23.328081 | [
[
0,
0,
-0.03488742
],
[
0,
0,
0.01055705
],
[
0,
0,
0.07711171
],
[
0,
0,
0.07711171
],
[
0,
0,
-0.12989306
]
] | [
11.71347605,
11.71347605,
9.20170872,
0,
0,
0
] | mp-1070063 | 0 | PBE | -0.591645 | -4.211335 | [
0.03488742,
0.01055705,
0.07711171,
0.07711171,
0.12989306
] | [
10.668479,
3.027978,
2.192232,
2.19215,
13.91916
] | [
-0.793571,
-0.009944,
0.001732,
0.001732,
-0.010745
] | {
"original_mp_id": "mp-1070063",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.565518,
-0.413456,
-0.293998,
-0.293983,
0.435919
] | {
"partial_charges": [
0.717028,
-0.213296,
0.185216,
0.185236,
-0.874184
],
"bond_order_sums": [
2.929784,
3.70131,
3.371589,
3.371584,
4.706282
],
"spin_moments": [
-0.826236,
0.000773,
0.004158,
0.004158,
0.006351
],
"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 14:40:30.324955+00:00",
"license": null
} | 4 | [
"Al",
"Os",
"Sc"
] | 3 | {
"Sc": 1,
"Al": 2,
"Os": 1
} | {
"Sc": 1,
"Al": 2,
"Os": 1
} | ScAl2Os | ABC2 | Al-Os-Sc | 87.425074 | 5.492054 | 21.856268 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9465976513,
0,
0
],
[
0.303859076,
6.3564017594,
0
],
[
0.1483974171,
-0.3815805609,
4.6677095998
... | -24.623325 | [
[
0.12919409,
-0.44754994,
0.27342181
],
[
0.58526928,
0.97334615,
-0.68561815
],
[
-0.30520957,
0.40705832,
0.0273044
],
[
-0.4092538,
-0.93285453,
0.38489194
]
] | [
15.93752959,
18.04712397,
-38.891963,
-28.85489642,
9.9342634,
37.03209744
] | matpes-20240214_1096670_10 | 0 | PBE | null | -4.794348 | [
0.5401403039,
1.3266556092,
0.5095045513,
1.0889665066
] | [
9.668412,
2.137545,
2.363581,
16.830461
] | [
0.000051,
0.00027,
0.000207,
0.000816
] | {
"original_mp_id": "mp-1096670",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 168,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.323827,
-0.233325,
-0.175922,
0.08542
] | {
"partial_charges": [
0.945191,
0.198146,
0.133886,
-1.277223
],
"bond_order_sums": [
2.862327,
3.372333,
3.296986,
6.041285
],
"spin_moments": [
0.000221,
0.000266,
0.000151,
0.000706
],
"dipoles": [
[
0.00102,
0.033218,
0.007167
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.167356+00:00",
"license": null
} | 6 | [
"Mg",
"Y"
] | 2 | {
"Y": 2,
"Mg": 4
} | {
"Y": 1,
"Mg": 2
} | YMg2 | AB2 | Mg-Y | 156.931658 | 2.91019 | 26.155276 | {
"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": [
[
1.693286,
6.535846,
0
],
[
-1.693286,
6.535846,
0
],
[
0,
1.931591,
7.090036
]
],
"pbc": ... | -19.132413 | [
[
0,
-0.0442706,
0.00758864
],
[
0,
0.0442706,
-0.00758864
],
[
0,
0.09260524,
-0.05695947
],
[
0,
0.00707568,
-0.12134802
],
[
0,
-0.00707568,
0.12134802
],
[
0,
-0.09260524,
0.05695947
]
] | [
2.20145442,
-5.53154567,
-4.1827554,
0.68402879,
0,
0
] | mp-1094454 | 0 | PBE | -0.037899 | -2.429839 | [
0.0449162942,
0.0449162942,
0.1087203371,
0.1215541328,
0.1215541328,
0.1087203371
] | [
10.379559,
10.379559,
8.188599,
8.431661,
8.432429,
8.188194
] | [
0.00044,
0.00044,
0.000078,
0.000055,
0.000056,
0.000077
] | {
"original_mp_id": "mp-1094454",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.020027,
-0.020027,
0.019492,
0.000535,
0.000535,
0.019492
] | {
"partial_charges": [
0.032754,
0.032755,
-0.025878,
-0.006877,
-0.006876,
-0.025878
],
"bond_order_sums": [
2.953479,
2.953479,
2.021097,
2.127597,
2.127597,
2.021097
],
"spin_moments": [
0.000495,
0.000495,
0.00005,
0.000027,
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 14:40:50.473124+00:00",
"license": null
} | 4 | [
"Ce",
"Sb"
] | 2 | {
"Ce": 1,
"Sb": 3
} | {
"Ce": 1,
"Sb": 3
} | CeSb3 | AB3 | Ce-Sb | 115.217022 | 7.283905 | 28.804256 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.199635285,
0,
0
],
[
-0.5161638877,
5.3762220642,
0
],
[
-0.0649296839,
-0.6129797894,
5.1030270709
... | -19.71719 | [
[
-0.15133393,
0.34849155,
-1.18936768
],
[
0.81620409,
0.17493033,
0.6890373
],
[
-0.10130611,
-0.80736545,
0.27902056
],
[
-0.56356406,
0.28394357,
0.22130982
]
] | [
10.03457163,
45.55520069,
8.88222472,
8.56431151,
33.59082022,
5.80481775
] | matpes-20240214_1183738_1 | 0 | PBE | null | -3.497536 | [
1.2485767085,
1.0823872402,
0.8602060048,
0.6687349528
] | [
10.699594,
5.564222,
5.272535,
5.463649
] | [
-0.040543,
0.002757,
0.000485,
0.001465
] | {
"original_mp_id": "mp-1183738",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.400191,
-0.213607,
-0.063311,
-0.123273
] | {
"partial_charges": [
0.960442,
-0.529531,
-0.064558,
-0.366353
],
"bond_order_sums": [
3.169163,
3.464819,
3.322608,
3.258553
],
"spin_moments": [
-0.041394,
0.002917,
0.000842,
0.001798
],
"dipoles": [
[
0.019479,
-0.004658,
-0.10215... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.220641+00:00",
"license": null
} | 4 | [
"Li",
"Sm"
] | 2 | {
"Li": 1,
"Sm": 3
} | {
"Li": 1,
"Sm": 3
} | LiSm3 | AB3 | Li-Sm | 127.715811 | 5.95511 | 31.928953 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0518350832,
0,
0
],
[
-0.1549551709,
5.1501373299,
0
],
[
-0.0117136594,
0.1449234042,
4.9088152922
... | -29.115549 | [
[
-0.80310779,
-0.21148699,
-0.05994818
],
[
0.22222537,
-0.20161558,
-0.07114814
],
[
0.34071012,
0.45462146,
-0.0665136
],
[
0.2401723,
-0.0415189,
0.19760991
]
] | [
9.6327194,
7.13529462,
11.88696007,
-5.10195294,
0.86245061,
5.60811235
] | matpes-20240214_1185451_3 | 0 | PBE | null | -1.956783 | [
0.832647977,
0.3083747963,
0.5720035985,
0.3137773562
] | [
2.199369,
16.19052,
16.273356,
16.336755
] | [
0.033341,
6.64145,
6.666432,
6.692503
] | {
"original_mp_id": "mp-1185451",
"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"
} | [
-0.029585,
0.019162,
0.013099,
-0.002676
] | {
"partial_charges": [
0.172995,
-0.038755,
-0.073938,
-0.060301
],
"bond_order_sums": [
1.026755,
2.852663,
2.876981,
2.951662
],
"spin_moments": [
0.042318,
6.664803,
6.663393,
6.663213
],
"dipoles": [
[
0.089637,
0.027192,
0.007746
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:20.070359+00:00",
"license": null
} | 4 | [
"Cs",
"N"
] | 2 | {
"Cs": 1,
"N": 3
} | {
"Cs": 1,
"N": 3
} | CsN3 | AB3 | Cs-N | 92.373376 | 3.144529 | 23.093344 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3524857437,
0,
0
],
[
-0.0016032357,
4.3979945479,
0
],
[
0.2390911229,
1.9103549248,
4.8256383464
... | -26.118466 | [
[
0.11885492,
-0.13800187,
0.110656
],
[
0.65371945,
0.50165194,
-0.15957875
],
[
-0.429491,
-0.22942441,
-0.34531547
],
[
-0.34308337,
-0.13422566,
0.39423822
]
] | [
-7.39251667,
9.95344732,
18.12963021,
-3.13878674,
1.54241722,
-4.26392679
] | matpes-20240214_1225892_5 | 3.2163 | PBE | null | -4.151817 | [
0.2131097334,
0.8393266144,
0.5969429226,
0.5395799298
] | [
8.107716,
5.455684,
5.22122,
5.215381
] | [
-0.000047,
-0.000009,
0.000024,
0.000019
] | {
"original_mp_id": "mp-1225892",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.019,
-0.10817,
-0.459173,
-0.451657
] | {
"partial_charges": [
0.878513,
0.368096,
-0.622568,
-0.624041
],
"bond_order_sums": [
0.784101,
4.699166,
2.826573,
2.774767
],
"spin_moments": [
-0.000101,
0.000024,
0.000034,
0.000028
],
"dipoles": [
[
-0.052236,
0.050126,
0.010564
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:40.395644+00:00",
"license": null
} | 10 | [
"Ca",
"Ce",
"Ni",
"O"
] | 4 | {
"Ca": 2,
"Ce": 1,
"Ni": 1,
"O": 6
} | {
"Ca": 2,
"Ce": 1,
"Ni": 1,
"O": 6
} | Ca2CeNiO6 | ABC2D6 | Ca-Ce-Ni-O | 130.762766 | 4.76159 | 13.076277 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3156961439,
0,
0
],
[
-1.0822373199,
6.6794867814,
0
],
[
1.3768099882,
2.5976873336,
5.9042709426
... | -64.817544 | [
[
0.02593492,
0.90975039,
-0.06179645
],
[
0.1873364,
-0.6263168,
0.94392534
],
[
0.08939217,
0.20624412,
-0.08798991
],
[
0.60519935,
-0.99162769,
0.13216673
],
[
-0.57295352,
0.48710994,
0.04111413
],
[
0.31023868,
-0.57316819... | [
28.22748498,
36.85956496,
-8.6178082,
-46.04898879,
14.92331782,
0.3770426
] | matpes-20240214_1520291_3 | 0.1259 | PBE | null | -5.376362 | [
0.9122155411,
1.1481997684,
0.2413914277,
1.1692133139,
0.7531548323,
0.864484065,
1.0682532741,
0.6404333283,
0.8323010853,
0.7355203301
] | [
8.477443,
8.492422,
9.872701,
14.976256,
7.194859,
6.697323,
6.707384,
7.153371,
7.293641,
7.1346
] | [
0.022195,
0.001894,
-0.125881,
1.471751,
0.250673,
0.015344,
0.010105,
0.109328,
0.015615,
0.229269
] | {
"original_mp_id": "mp-1520291",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 69,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.774838,
0.855874,
1.354301,
0.63328,
-0.654646,
-0.404153,
-0.488628,
-0.681516,
-0.84667,
-0.542679
] | {
"partial_charges": [
1.374843,
1.317854,
1.895674,
0.879582,
-1.064946,
-0.587631,
-0.583142,
-1.019211,
-1.187705,
-1.025319
],
"bond_order_sums": [
1.489974,
1.744405,
3.103438,
2.757151,
1.863363,
2.111305,
2.262286,
2.107107,
1.9399... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:22.125853+00:00",
"license": null
} | 2 | [
"Tl",
"Yb"
] | 2 | {
"Yb": 1,
"Tl": 1
} | {
"Yb": 1,
"Tl": 1
} | YbTl | AB | Tl-Yb | 96.906236 | 6.467346 | 48.453118 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5218246021,
0,
0
],
[
0.2034916742,
5.6010807026,
0
],
[
1.2681436179,
-3.2642177334,
4.9126086858
... | -4.998076 | [
[
-0.06401944,
-0.23278895,
0.02538861
],
[
0.06401944,
0.23278895,
-0.02538861
]
] | [
105.88121877,
83.38361192,
115.95666294,
23.39011701,
-18.60564882,
-6.87166771
] | matpes-20240214_11576_19 | 0 | PBE | null | -1.489134 | [
0.2427627761,
0.2427627761
] | [
23.160612,
13.839388
] | [
-0.001381,
0.000165
] | {
"original_mp_id": "mp-11576",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.233827,
-0.233827
] | {
"partial_charges": [
0.58427,
-0.58427
],
"bond_order_sums": [
2.464253,
2.751319
],
"spin_moments": [
-0.001385,
0.000169
],
"dipoles": [
[
-0.001923,
-0.016256,
-0.030095
],
[
0.024734,
0.038162,
-0.058686
]
],
"rsquared_m... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:44.570073+00:00",
"license": null
} | 4 | [
"Ag",
"Pb",
"Y"
] | 3 | {
"Y": 2,
"Ag": 1,
"Pb": 1
} | {
"Y": 2,
"Ag": 1,
"Pb": 1
} | Y2AgPb | ABC2 | Ag-Pb-Y | 344.388869 | 2.376518 | 86.097217 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.4802187187,
0,
0
],
[
-0.782074708,
9.7453766837,
0
],
[
-1.4002255696,
-3.3807168617,
2.2828290111
... | -15.001112 | [
[
0.5155962,
-0.22230045,
0.03088533
],
[
-0.81992212,
1.65449185,
1.41771512
],
[
-0.31041667,
0.78097561,
-1.09378789
],
[
0.61474259,
-2.21316701,
-0.35481256
]
] | [
0.67437517,
-4.36503627,
2.58264105,
4.05506661,
6.74808384,
-26.62394501
] | matpes-20240214_1096653_9 | 0 | PBE | null | -2.414604 | [
0.5623262711,
2.3279887728,
1.3793670145,
2.3242006408
] | [
10.016892,
10.085192,
12.029434,
14.868482
] | [
0.004099,
0.029576,
0.00552,
0.060352
] | {
"original_mp_id": "mp-1096653",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 16,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.180021,
0.176947,
-0.102389,
-0.254578
] | {
"partial_charges": [
0.583777,
0.679407,
-0.660058,
-0.603126
],
"bond_order_sums": [
2.746906,
3.384179,
2.516823,
2.433782
],
"spin_moments": [
0.008075,
0.035439,
0.00722,
0.048788
],
"dipoles": [
[
-0.061741,
-0.247554,
-0.395489
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:39.750416+00:00",
"license": null
} | 10 | [
"Fe",
"Sn",
"U"
] | 3 | {
"U": 4,
"Fe": 4,
"Sn": 2
} | {
"U": 2,
"Fe": 2,
"Sn": 1
} | U2Fe2Sn | AB2C2 | Fe-Sn-U | 186.046503 | 12.610834 | 18.60465 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.8602160391,
0,
0
],
[
3.4167564271,
5.3806455628,
0
],
[
1.3651380642,
-0.5576862839,
3.9024991271
... | -82.523366 | [
[
0.71081892,
-1.7030413,
-0.36562028
],
[
0.87339243,
0.62889847,
-0.26573471
],
[
-0.83935871,
-0.14964139,
0.46258893
],
[
-0.15000436,
-0.28617987,
1.38437254
],
[
0.01536837,
-0.05638549,
-0.305003
],
[
-1.46675161,
0.27606... | [
32.29780391,
11.37096911,
35.32469112,
14.79964508,
-6.83223395,
-41.3652589
] | matpes-20240214_21357_11 | 0 | PBE | null | -4.936352 | [
1.8813004533,
1.1085768167,
0.9700021174,
1.421579247,
0.3105516709,
1.5047367872,
1.3604545182,
1.0240739532,
1.4207641584,
0.75461824
] | [
13.473468,
13.633659,
13.714189,
13.410841,
14.316325,
14.393226,
14.361702,
14.421419,
14.098404,
14.176767
] | [
-0.047753,
0.02037,
-0.001621,
-0.085151,
0.059453,
0.042418,
0.031928,
0.04751,
0.000175,
-0.000649
] | {
"original_mp_id": "mp-21357",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.283648,
0.226093,
0.072117,
0.277254,
-0.095196,
-0.130775,
-0.067345,
-0.187558,
-0.243874,
-0.134363
] | {
"partial_charges": [
0.717498,
0.254153,
0.070155,
0.750919,
-0.404803,
-0.458139,
-0.324965,
-0.620296,
0.101996,
-0.086519
],
"bond_order_sums": [
6.204323,
6.214711,
6.591255,
5.889606,
4.576503,
4.594711,
4.457346,
4.940616,
3.88400... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.532629+00:00",
"license": null
} | 4 | [
"Rh",
"Tm",
"Yb"
] | 3 | {
"Yb": 1,
"Tm": 1,
"Rh": 2
} | {
"Yb": 1,
"Tm": 1,
"Rh": 2
} | YbTmRh2 | ABC2 | Rh-Tm-Yb | 157.437913 | 5.777635 | 39.359478 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.945107841,
0,
0
],
[
0.5802894436,
10.9018023221,
0
],
[
-1.8963499284,
3.5484756662,
1.452116711
... | -19.469279 | [
[
0.42667411,
0.76274273,
-0.74922725
],
[
-0.40286376,
-0.27287557,
0.92544744
],
[
-0.25526556,
-0.50824026,
-0.08478618
],
[
0.23145522,
0.0183731,
-0.09143401
]
] | [
1.07531659,
20.30972534,
11.38294018,
10.23206544,
1.39693322,
-10.30432976
] | matpes-20240214_865422_1 | 0 | PBE | null | -3.160853 | [
1.1511597372,
1.0455683861,
0.5750281422,
0.249538109
] | [
22.985257,
22.003278,
16.042566,
15.968899
] | [
0.156191,
1.44372,
0.184973,
0.186228
] | {
"original_mp_id": "mp-865422",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 126,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.254781,
0.200708,
-0.267512,
-0.187977
] | {
"partial_charges": [
0.710416,
0.830062,
-0.865526,
-0.674951
],
"bond_order_sums": [
2.839044,
3.408123,
4.282172,
3.487465
],
"spin_moments": [
0.157914,
1.548913,
0.13276,
0.131525
],
"dipoles": [
[
-0.120633,
0.044695,
-0.283122
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:38.248418+00:00",
"license": null
} | 8 | [
"B",
"C",
"N"
] | 3 | {
"B": 2,
"C": 4,
"N": 2
} | {
"B": 1,
"C": 2,
"N": 1
} | BC2N | ABC2 | B-C-N | 69.209758 | 2.343578 | 8.65122 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8266384525,
0,
0
],
[
-1.4848147961,
2.8096454912,
0
],
[
-2.4977433858,
0.6952234725,
5.1035343015
... | -56.218332 | [
[
-2.84702351,
-0.8575372,
-1.65223192
],
[
0.47451689,
0.38808455,
3.25247086
],
[
-2.77720611,
-2.61248347,
0.24911465
],
[
2.15383418,
1.53904847,
0.05517732
],
[
-0.35417751,
0.56297585,
1.00577546
],
[
1.18172125,
1.3724298... | [
112.97505126,
49.01840929,
362.91096092,
-67.69129881,
28.16095408,
-63.82994988
] | matpes-20240214_1079201_3 | 0 | PBE | null | -5.541701 | [
3.4015854,
3.3097345199,
3.8209948662,
2.6477757467,
1.2058058684,
4.9264948115,
0.5954955092,
3.3581224412
] | [
1.055382,
1.186837,
4.454623,
4.571622,
4.180753,
3.215007,
6.404551,
6.931224
] | [
-0.000005,
-0.000036,
-0.00002,
-0.000019,
0.000052,
0.000125,
0.000011,
0.000028
] | {
"original_mp_id": "mp-1079201",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 109,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.036794,
-0.070484,
0.053687,
0.035187,
0.166211,
0.233745,
-0.203572,
-0.251568
] | {
"partial_charges": [
0.42229,
0.286538,
-0.12356,
-0.152959,
0.108343,
0.114294,
-0.216215,
-0.438732
],
"bond_order_sums": [
3.349771,
3.447121,
3.739016,
3.889233,
3.938512,
3.836657,
3.684469,
3.983616
],
"spin_moments": [
-0.000012,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:18.846279+00:00",
"license": null
} | 3 | [
"Si",
"Ti"
] | 2 | {
"Ti": 1,
"Si": 2
} | {
"Ti": 1,
"Si": 2
} | TiSi2 | AB2 | Si-Ti | 36.057575 | 4.791203 | 12.019192 | {
"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": [
[
2.9060756366,
0,
0
],
[
1.4657595289,
4.9541791184,
0
],
[
-0.186819765,
-0.7007425436,
2.5044818849
... | -18.24513 | [
[
-0.00648579,
-0.10644636,
0.05965262
],
[
-0.79687402,
0.49615668,
0.10431128
],
[
0.80335981,
-0.38971032,
-0.1639639
]
] | [
396.61389659,
183.31579793,
488.52061301,
-65.64524428,
55.00972436,
16.6757762
] | matpes-20240214_570991_20 | 0 | PBE | null | -4.729381 | [
0.1221938137,
0.9444895436,
0.9078244755
] | null | null | {
"original_mp_id": "mp-570991",
"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"
} | 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 14:41:30.619369+00:00",
"license": null
} | 8 | [
"Rb",
"Tl"
] | 2 | {
"Rb": 2,
"Tl": 6
} | {
"Rb": 1,
"Tl": 3
} | RbTl3 | AB3 | Rb-Tl | 307.279685 | 7.550659 | 38.409961 | {
"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": [
[
8.2632071,
1e-8,
0
],
[
-4.13160303,
7.15614687,
0
],
[
0,
0,
5.19644059
]
],
"pbc": [
... | -15.716513 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1e-8,
0.12233341,
0
],
[
-0.10594385,
-0.0611667,
0
],
[
0.10594384,
-0.0611667,
0
],
[
-1e-8,
-0.12233341,
0
],
[
0.10594385,
0.0611667,
0
],
[
-0.10594384,
0.0611667,... | [
9.09682388,
9.09682289,
13.87869173,
0,
0,
6.7e-7
] | mp-867797 | 0 | PBE | -0.061388 | -1.789529 | [
0,
0,
0.12233341,
0.1223334155,
0.1223334068,
0.12233341,
0.1223334155,
0.1223334068
] | [
8.285265,
8.28527,
13.245249,
13.234144,
13.237339,
13.230753,
13.240767,
13.241213
] | [
0.000002,
0.000002,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006,
0.000006
] | {
"original_mp_id": "mp-867797",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.345507,
0.34551,
-0.115174,
-0.115171,
-0.115168,
-0.115163,
-0.115172,
-0.115169
] | {
"partial_charges": [
0.628213,
0.628217,
-0.209401,
-0.209406,
-0.209398,
-0.209394,
-0.209421,
-0.20941
],
"bond_order_sums": [
0.898251,
0.898236,
2.387052,
2.387069,
2.387066,
2.387086,
2.387098,
2.387091
],
"spin_moments": [
0.000001,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.156317+00:00",
"license": null
} | 7 | [
"Pd",
"Se",
"Tl"
] | 3 | {
"Tl": 2,
"Pd": 3,
"Se": 2
} | {
"Tl": 2,
"Pd": 3,
"Se": 2
} | Tl2Pd3Se2 | A2B2C3 | Pd-Se-Tl | 195.053211 | 7.542295 | 27.864744 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.4615098337,
0,
0
],
[
3.7791165854,
5.6220598832,
0
],
[
3.5232484548,
1.5793566269,
5.3693736428
... | -27.925683 | [
[
-0.29773209,
0.38796383,
-0.36991466
],
[
0.35692322,
-0.00541664,
0.3225222
],
[
0.64397098,
-0.22849262,
-0.6662508
],
[
-0.25472677,
-0.0137161,
0.0536483
],
[
-0.50029621,
0.30688404,
0.00062222
],
[
0.64790137,
0.31831939... | [
4.05538168,
22.73843233,
17.80944669,
3.23086341,
3.34674268,
-6.93335328
] | matpes-20240214_1077903_3 | 0 | PBE | null | -3.082047 | [
0.6131860945,
0.481086369,
0.954357181,
0.260676042,
0.5869194995,
0.9758814801,
0.9702195136
] | [
12.54185,
12.530043,
10.113258,
10.098915,
10.118834,
6.327091,
6.27001
] | [
-0.000002,
-0.000001,
0.000021,
0.000009,
0.000009,
0.000001,
0.000002
] | {
"original_mp_id": "mp-1077903",
"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"
} | [
-0.059852,
-0.011933,
0.287562,
0.273413,
0.246788,
-0.379251,
-0.356728
] | {
"partial_charges": [
0.265051,
0.294808,
0.018049,
0.015187,
-0.013645,
-0.300841,
-0.278609
],
"bond_order_sums": [
2.275235,
1.856632,
3.439004,
3.367729,
3.193224,
3.33345,
3.376806
],
"spin_moments": [
-0.000007,
-0.000008,
0.000025,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:30.287320+00:00",
"license": null
} | 4 | [
"Ca",
"In",
"Pb"
] | 3 | {
"Ca": 2,
"In": 1,
"Pb": 1
} | {
"Ca": 2,
"In": 1,
"Pb": 1
} | Ca2InPb | ABC2 | Ca-In-Pb | 119.448435 | 5.590912 | 29.862109 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.6828306764,
0,
0
],
[
1.8494002132,
5.8325979382,
0
],
[
-0.0083187553,
-1.4886739759,
4.3733070526
... | -11.268359 | [
[
-0.12141509,
-0.24413035,
0.03257482
],
[
-0.08541508,
0.06200704,
-0.16040744
],
[
-0.2381134,
0.04146395,
-0.22295797
],
[
0.44494357,
0.14065935,
0.35079058
]
] | [
24.81946218,
7.77904135,
13.40809946,
-5.1072559,
10.74260653,
8.90318092
] | matpes-20240214_1096016_4 | 0 | PBE | null | -2.597253 | [
0.2745949212,
0.1920186338,
0.3288274727,
0.5837926552
] | [
8.813444,
8.810526,
14.069629,
15.306402
] | [
0.000404,
0.000363,
0.000575,
0.000498
] | {
"original_mp_id": "mp-1096016",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 48,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.172621,
0.168873,
-0.145428,
-0.196065
] | {
"partial_charges": [
0.789584,
0.842935,
-0.691607,
-0.940911
],
"bond_order_sums": [
1.779614,
1.791092,
2.716168,
2.963987
],
"spin_moments": [
0.000569,
0.000499,
0.000417,
0.000356
],
"dipoles": [
[
-0.02807,
0.033499,
-0.023806
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:48.372490+00:00",
"license": null
} | 7 | [
"F",
"N",
"Ni"
] | 3 | {
"Ni": 1,
"N": 2,
"F": 4
} | {
"Ni": 1,
"N": 2,
"F": 4
} | Ni(NF2)2 | AB2C4 | F-N-Ni | 81.629553 | 3.309713 | 11.661365 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.4009607614,
0,
0
],
[
-1.893638422,
9.3563559341,
0
],
[
1.6528702005,
1.5953656907,
1.6153612459
... | -30.231606 | [
[
-0.44605038,
0.71647871,
-3.82029495
],
[
-0.42508377,
1.04064038,
1.78462788
],
[
1.64940682,
-0.4916991,
2.60633965
],
[
-0.0318864,
0.30440751,
-0.31594513
],
[
-0.26693453,
-0.46229607,
0.02421732
],
[
-1.33912805,
-0.0008... | [
79.91570183,
109.75070897,
12.20531195,
31.69686298,
5.56950766,
-34.88160775
] | matpes-20240214_1206377_32 | 0.6733 | PBE | null | -3.134941 | [
3.9124105342,
2.1091527403,
3.123350322,
0.4398886221,
0.5343764387,
1.3882946528,
1.5427094265
] | [
15.110307,
4.871834,
4.861059,
7.286904,
7.2876,
7.270945,
7.31135
] | [
-0.000085,
-0.000248,
-0.000154,
0.000022,
0.000031,
0.000058,
-0.000055
] | {
"original_mp_id": "mp-1206377",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 61,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.628623,
-0.299336,
-0.210986,
-0.014265,
-0.045258,
-0.032415,
-0.026363
] | {
"partial_charges": [
0.251966,
0.063027,
0.01192,
-0.064001,
-0.094275,
-0.073747,
-0.09489
],
"bond_order_sums": [
3.020013,
3.56211,
3.272633,
1.54826,
1.356003,
1.377953,
1.423258
],
"spin_moments": [
-0.000132,
-0.000258,
-0.00015,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:01.272783+00:00",
"license": null
} | 9 | [
"Ag",
"Si",
"Y"
] | 3 | {
"Y": 3,
"Si": 3,
"Ag": 3
} | {
"Y": 1,
"Si": 1,
"Ag": 1
} | YSiAg | ABC | Ag-Si-Y | 179.881722 | 6.227226 | 19.986858 | {
"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": [
[
3.51875835,
-6.09466722,
0
],
[
3.51875835,
6.09466722,
0
],
[
0,
0,
4.19389547
]
],
"pbc... | -49.319542 | [
[
0.01458552,
0.02526286,
0
],
[
-0.02917104,
0,
0
],
[
0.01458552,
-0.02526286,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00422016,
-0.00730954,
0
],
[
0.00844033,
0,
0
],
[
-0... | [
6.25548747,
6.25548537,
6.01057166,
0,
0,
0
] | mp-1091398 | 0 | PBE | -0.626011 | -4.386271 | [
0.0291710385,
0.02917104,
0.0291710385,
0,
0,
0,
0.0084403273,
0.00844033,
0.0084403273
] | [
9.430083,
9.431795,
9.430083,
5.217522,
5.217522,
4.693676,
11.513067,
11.538787,
11.527466
] | [
-0.000005,
-0.000005,
-0.000005,
0.000003,
0.000003,
0.000002,
0.000002,
0.000002,
0.000002
] | {
"original_mp_id": "mp-1091398",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.412346,
0.412343,
0.412346,
-0.765451,
-0.765451,
-0.700268,
0.331377,
0.33138,
0.331378
] | {
"partial_charges": [
1.093886,
1.093886,
1.093886,
-1.150648,
-1.150648,
-0.770642,
-0.069908,
-0.069905,
-0.069906
],
"bond_order_sums": [
2.826141,
2.826144,
2.826141,
4.145552,
4.145552,
4.133351,
3.372916,
3.37291,
3.372916
],
"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 14:40:34.406746+00:00",
"license": null
} | 5 | [
"Nd",
"O",
"Sb"
] | 3 | {
"Nd": 2,
"Sb": 1,
"O": 2
} | {
"Nd": 2,
"Sb": 1,
"O": 2
} | Nd2SbO2 | AB2C2 | Nd-O-Sb | 134.170668 | 5.473338 | 26.834134 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.0213221338,
0,
0
],
[
1.7334802757,
7.1646873435,
0
],
[
1.8674853065,
3.0745510417,
2.3346102167
... | -37.889767 | [
[
0.61628402,
0.13105268,
-1.09162025
],
[
0.02322832,
0.59403957,
0.43693486
],
[
-0.37927417,
-0.39408596,
0.19521511
],
[
-0.04531694,
-0.6014122,
-0.19766738
],
[
-0.21492123,
0.27040591,
0.65713766
]
] | [
8.68228786,
-72.47722572,
-35.88631336,
-55.89182936,
-23.95137212,
20.23211151
] | matpes-20240214_1220313_12 | 0 | PBE | null | -5.217557 | [
1.2604029389,
0.737790375,
0.5807422656,
0.6346831119,
0.742388305
] | [
12.220201,
12.200002,
6.100618,
7.242063,
7.237116
] | [
3.04111,
3.033181,
-0.212044,
-0.0829,
-0.079489
] | {
"original_mp_id": "mp-1220313",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 190,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.986049,
1.012426,
-0.273717,
-0.841146,
-0.883612
] | {
"partial_charges": [
1.684147,
1.691777,
-1.202664,
-1.08862,
-1.084641
],
"bond_order_sums": [
2.63253,
2.610996,
2.486833,
1.853309,
1.938855
],
"spin_moments": [
3.050715,
3.047753,
-0.248619,
-0.076695,
-0.073294
],
"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 14:41:14.450714+00:00",
"license": null
} | 4 | [
"La",
"Sr",
"Zr"
] | 3 | {
"Sr": 1,
"La": 1,
"Zr": 2
} | {
"Sr": 1,
"La": 1,
"Zr": 2
} | SrLaZr2 | ABC2 | La-Sr-Zr | 158.395231 | 4.28748 | 39.598808 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.105272529,
0,
0
],
[
-4.1176655984,
5.2849247159,
0
],
[
-5.8506109438,
1.6760568405,
2.1248183885
... | -19.729966 | [
[
0.08602636,
0.34269254,
-0.46856617
],
[
-0.48681018,
0.04629456,
0.18766144
],
[
0.04832855,
-0.24858398,
0.3974966
],
[
0.35245527,
-0.14040312,
-0.11659187
]
] | [
-21.65227171,
-55.79194588,
-2.13092327,
35.57922812,
0.40148277,
-17.51927158
] | matpes-20240214_631340_2 | 0 | PBE | null | -3.649733 | [
0.5868500381,
0.5237787259,
0.4713100793,
0.3969022771
] | [
9.040415,
10.853144,
12.650472,
12.45597
] | [
0.042965,
0.057748,
0.543969,
0.526708
] | {
"original_mp_id": "mp-631340",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 132,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.034695,
-0.099002,
0.013526,
0.12017
] | {
"partial_charges": [
0.418157,
0.10763,
-0.302502,
-0.223284
],
"bond_order_sums": [
2.260375,
3.712777,
4.241284,
3.737663
],
"spin_moments": [
0.0484,
0.059653,
0.543066,
0.520271
],
"dipoles": [
[
-0.012176,
-0.009722,
0.031181
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:08.475283+00:00",
"license": null
} | 3 | [
"S",
"V"
] | 2 | {
"V": 1,
"S": 2
} | {
"V": 1,
"S": 2
} | VS2 | AB2 | S-V | 127.32376 | 1.500747 | 42.441253 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1132640504,
0,
0
],
[
0.8851925169,
2.7677816195,
0
],
[
-0.8151529069,
1.0224016699,
14.7761631712
... | -19.067508 | [
[
0.32227452,
-0.43811814,
0.30889203
],
[
-0.24992365,
0.16770143,
-2.33041789
],
[
-0.07235087,
0.27041671,
2.02152586
]
] | [
18.91690413,
59.27407954,
74.32230363,
1.81236524,
3.00101414,
34.06999228
] | matpes-20240214_9561_6 | 0 | PBE | null | -4.557782 | [
0.6254779429,
2.3497729981,
2.040815192
] | [
9.633989,
6.680393,
6.685618
] | [
0.743245,
0.022842,
0.016131
] | {
"original_mp_id": "mp-9561",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.860268,
-0.437227,
-0.423041
] | {
"partial_charges": [
0.962946,
-0.484517,
-0.478429
],
"bond_order_sums": [
3.660758,
2.809138,
2.758683
],
"spin_moments": [
0.786149,
0.000751,
-0.004683
],
"dipoles": [
[
0.021858,
0.012913,
-0.001334
],
[
-0.055983,
-0.019... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:40.871808+00:00",
"license": null
} | 5 | [
"Mo",
"O",
"Si"
] | 3 | {
"Si": 1,
"Mo": 1,
"O": 3
} | {
"Si": 1,
"Mo": 1,
"O": 3
} | SiMoO3 | ABC3 | Mo-O-Si | 60.944958 | 4.68705 | 12.188992 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.6972640877,
0,
0
],
[
-1.5231818239,
2.9439141398,
0
],
[
0.4081520346,
-0.639594892,
7.6751906822
... | -37.648164 | [
[
-0.12995833,
0.10215641,
-0.76735442
],
[
0.31117121,
0.85196404,
-0.29248715
],
[
-0.21794359,
-0.97204064,
0.18993497
],
[
0.09532151,
-0.21621957,
0.55227314
],
[
-0.0585908,
0.23413975,
0.31763346
]
] | [
-44.73571095,
-111.72718689,
21.80157814,
38.5991243,
-0.1639405,
97.78592936
] | matpes-20240214_1186997_12 | 0 | PBE | null | -5.515895 | [
0.7849572635,
0.9530052362,
1.0141191779,
0.6007018511,
0.3989302186
] | [
1.253349,
10.712039,
6.977906,
7.512206,
7.5445
] | [
0.002718,
0.181556,
0.007276,
0.012534,
0.002902
] | {
"original_mp_id": "mp-1186997",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 199,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.379375,
0.732683,
-0.537018,
-0.326543,
-0.248498
] | {
"partial_charges": [
1.40168,
0.730165,
-0.522282,
-0.950025,
-0.65954
],
"bond_order_sums": [
3.759645,
4.2166,
2.171817,
2.766817,
2.159117
],
"spin_moments": [
0.003466,
0.190931,
0.002093,
0.009015,
0.00148
],
"dipoles": [
[
-0.00... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.643077+00:00",
"license": null
} | 8 | [
"As",
"Mn",
"P"
] | 3 | {
"Mn": 4,
"As": 2,
"P": 2
} | {
"Mn": 2,
"As": 1,
"P": 1
} | Mn2AsP | ABC2 | As-Mn-P | 114.536182 | 6.256485 | 14.317023 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7976712349,
0,
0
],
[
0.1721192021,
6.7561279466,
0
],
[
0.4605520212,
3.5637443858,
6.059658605
... | -55.750556 | [
[
-0.2549345,
1.26064658,
0.66155604
],
[
0.59061042,
0.17953042,
-0.36751801
],
[
0.89653448,
0.70281554,
-0.15574219
],
[
-0.25092554,
0.16097898,
-0.09855338
],
[
0.63871181,
-1.86430237,
0.30166437
],
[
-0.16982875,
0.827088... | [
29.21567881,
-1.32651887,
-33.52967942,
-28.71241658,
-4.3627396,
13.6484778
] | matpes-20240214_1221923_0 | 0 | PBE | null | -3.498716 | [
1.446332532,
0.7184158459,
1.1497736242,
0.3139914447,
1.9936342431,
1.9922886972,
0.6555027613,
1.7792783678
] | [
12.562425,
12.558854,
12.522455,
12.494924,
5.359704,
5.29981,
5.58876,
5.613068
] | [
0.912788,
2.331919,
1.614815,
2.318034,
-0.112754,
-0.064295,
-0.145779,
-0.120864
] | {
"original_mp_id": "mp-1221923",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.335374,
0.215919,
0.366183,
0.28855,
-0.134923,
-0.062037,
-0.422071,
-0.586996
] | {
"partial_charges": [
0.096237,
0.013742,
0.148029,
0.151782,
0.005021,
0.019787,
-0.163062,
-0.271536
],
"bond_order_sums": [
4.087453,
3.885636,
4.020018,
3.66889,
3.837388,
3.626497,
4.143081,
4.987223
],
"spin_moments": [
0.897223,
2... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:41.110299+00:00",
"license": null
} | 5 | [
"Ni",
"O",
"Sb"
] | 3 | {
"Ni": 1,
"Sb": 1,
"O": 3
} | {
"Ni": 1,
"Sb": 1,
"O": 3
} | NiSbO3 | ABC3 | Ni-O-Sb | 90.754582 | 4.179985 | 18.150916 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2692057273,
0,
0
],
[
-1.867837446,
5.221318852,
0
],
[
-0.0642527923,
0.8623655052,
5.3167482293
... | -27.969376 | [
[
0.02453561,
-0.70709612,
0.69370848
],
[
0.15866737,
-1.44180502,
-0.86935683
],
[
0.02675152,
0.76248768,
0.44030846
],
[
-0.9080816,
0.8782991,
-0.46583092
],
[
0.69812711,
0.50811436,
0.2011708
]
] | [
-21.52498702,
11.96973851,
-14.06668361,
27.84737856,
32.3717474,
-9.46599254
] | matpes-20240214_1186113_33 | 0 | PBE | null | -4.322865 | [
0.9908674857,
1.6910820051,
0.8808942308,
1.3464842915,
0.8865840938
] | [
14.982387,
2.796992,
7.087388,
7.08171,
7.051522
] | [
1.439091,
-0.004216,
0.158863,
0.039488,
0.11266
] | {
"original_mp_id": "mp-1186113",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 288,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.531456,
0.754406,
-0.471344,
-0.415989,
-0.39853
] | {
"partial_charges": [
0.801237,
1.501072,
-0.793545,
-0.8,
-0.708764
],
"bond_order_sums": [
2.241931,
4.051982,
2.215043,
2.061508,
1.933323
],
"spin_moments": [
1.494105,
-0.009394,
0.133806,
0.033459,
0.093911
],
"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 14:41:27.549547+00:00",
"license": null
} | 20 | [
"Lu",
"S"
] | 2 | {
"Lu": 8,
"S": 12
} | {
"Lu": 2,
"S": 3
} | Lu2S3 | A2B3 | Lu-S | 402.749501 | 7.357572 | 20.137475 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.75593742,
0
],
[
0,
0,
10.34510555
],
[
10.36529668,
0,
0
]
],
"pbc": [
true,
... | -125.495677 | [
[
-0.02897292,
0,
-0.01171168
],
[
-0.02897292,
0,
0.01171168
],
[
0.02897292,
0,
0.01171168
],
[
0.02897292,
0,
-0.01171168
],
[
0.01621641,
0,
0.05326548
],
[
0.01621641,
0,
-0.05326548
],
[
-0.01621641,
0,
... | [
11.32700006,
12.45100008,
9.70041612,
0,
0,
0
] | mp-1188532 | 0.6843 | PBE | -2.018321 | -5.63921 | [
0.0312504967,
0.0312504967,
0.0312504967,
0.0312504967,
0.0556792898,
0.0556792898,
0.0556792898,
0.0556792898,
0.014581695,
0.014581695,
0.014581695,
0.014581695,
0.0464148808,
0.0464148808,
0.0464148808,
0.0464148808,
0.072504532,
0.072504532,
0.072504532,
0.072504532
] | [
7.185975,
7.185975,
7.185975,
7.185975,
7.15728,
7.157279,
7.157279,
7.15728,
7.240683,
7.240747,
7.240682,
7.240618,
7.228191,
7.228241,
7.228241,
7.228191,
7.187848,
7.187846,
7.187846,
7.187848
] | [
-0.000034,
-0.000034,
-0.000034,
-0.000034,
-0.00002,
-0.00002,
-0.00002,
-0.00002,
0.000009,
0.000009,
0.000009,
0.000009,
0.000026,
0.000026,
0.000026,
0.000026,
0.000019,
0.000019,
0.000019,
0.000019
] | {
"original_mp_id": "mp-1188532",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.768146,
0.768149,
0.768149,
0.768146,
0.751187,
0.751182,
0.751182,
0.751187,
-0.511231,
-0.511231,
-0.511231,
-0.511231,
-0.521529,
-0.521532,
-0.521532,
-0.521529,
-0.486571,
-0.48657,
-0.48657,
-0.486571
] | {
"partial_charges": [
1.344834,
1.344842,
1.344842,
1.344834,
1.358829,
1.358826,
1.358826,
1.358829,
-0.913358,
-0.913356,
-0.913356,
-0.913358,
-0.91545,
-0.915457,
-0.915458,
-0.91545,
-0.874855,
-0.874854,
-0.874854,
-0.874855
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.843771+00:00",
"license": null
} | 5 | [
"Lu",
"Np",
"O"
] | 3 | {
"Lu": 1,
"Np": 1,
"O": 3
} | {
"Lu": 1,
"Np": 1,
"O": 3
} | LuNpO3 | ABC3 | Lu-Np-O | 100.414365 | 7.606384 | 20.082873 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1601302395,
0,
0
],
[
-0.3596629334,
10.6934003148,
0
],
[
-2.0601591745,
-5.5816205496,
2.9714952569... | -46.637124 | [
[
-0.49878346,
0.30132638,
-1.40247292
],
[
-0.04032881,
-0.06089199,
0.46737278
],
[
0.26692856,
-0.40007362,
0.25122111
],
[
0.21517718,
0.14581466,
0.66775863
],
[
0.05700653,
0.01382457,
0.0161204
]
] | [
18.98980119,
13.73857769,
8.86452692,
42.73872684,
-7.50082718,
-3.23188696
] | matpes-20240214_1185498_3 | 0 | PBE | null | -6.888221 | [
1.5187207836,
0.4730449903,
0.5426064906,
0.7165645273,
0.0608336296
] | [
7.028178,
13.045543,
7.320197,
7.323955,
7.282127
] | [
0.060728,
3.834425,
0.039335,
0.044461,
0.012431
] | {
"original_mp_id": "mp-1185498",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 373,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.233387,
1.246142,
-0.821879,
-0.839388,
-0.818262
] | {
"partial_charges": [
1.702275,
1.671311,
-1.135273,
-1.158101,
-1.080212
],
"bond_order_sums": [
3.050246,
3.638302,
2.122503,
2.204747,
2.127513
],
"spin_moments": [
0.034732,
4.006767,
-0.004295,
-0.010569,
-0.035256
],
"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 14:41:08.516338+00:00",
"license": null
} | 9 | [
"Ga",
"O",
"U"
] | 3 | {
"U": 2,
"Ga": 2,
"O": 5
} | {
"U": 2,
"Ga": 2,
"O": 5
} | U2Ga2O5 | A2B2C5 | Ga-O-U | 173.295795 | 6.664364 | 19.255088 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4319389233,
0,
0
],
[
0.855877538,
13.3041670996,
0
],
[
1.322101364,
-2.2561598624,
3.7954282378
... | -71.160373 | [
[
0.13038234,
1.77400095,
-0.1583156
],
[
0.10285767,
0.71034072,
0.05260001
],
[
0.29519789,
-2.29862995,
-1.55916424
],
[
-0.34264918,
-1.06736916,
-1.24578035
],
[
0.22771452,
1.30052814,
1.75892294
],
[
-0.0934987,
-0.652343... | [
18.35138962,
58.49324453,
56.75325462,
26.55432597,
-2.06033337,
-22.36264453
] | matpes-20240214_971864_21 | 0 | PBE | null | -5.971125 | [
1.7858171111,
0.7196738149,
2.7931764299,
1.6759039545,
2.1993265457,
0.688391609,
0.6940529768,
1.3133172197,
0.1788669385
] | [
11.59823,
11.56046,
12.631743,
12.224641,
7.248974,
7.189895,
7.101993,
7.230694,
7.213368
] | [
1.936146,
1.828948,
0.029945,
0.024512,
0.009284,
-0.0255,
-0.031061,
-0.005684,
0.011515
] | {
"original_mp_id": "mp-971864",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 90,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.607445,
1.60945,
0.099013,
0.21905,
-0.654526,
-0.719661,
-0.794902,
-0.566143,
-0.799725
] | {
"partial_charges": [
2.249054,
2.347632,
-0.048589,
0.53384,
-0.987586,
-1.161559,
-0.991798,
-0.683998,
-1.256997
],
"bond_order_sums": [
3.748831,
3.638851,
2.7917,
3.377316,
2.41958,
2.004512,
1.887663,
2.558049,
2.417669
],
"spin_mo... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:19.680857+00:00",
"license": null
} | 15 | [
"Ni",
"O",
"S"
] | 3 | {
"Ni": 1,
"S": 2,
"O": 12
} | {
"Ni": 1,
"S": 2,
"O": 12
} | Ni(SO6)2 | AB2C12 | Ni-O-S | 287.291156 | 1.819633 | 19.152744 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.7308578328,
0,
0
],
[
-0.0608473395,
4.9090419771,
0
],
[
-0.4064260417,
-1.1642050014,
10.2118840941... | -77.616297 | [
[
-1.86782873,
-0.54481495,
1.14562829
],
[
-0.27963574,
0.88905357,
-0.28443074
],
[
1.16464541,
3.37531606,
1.55982008
],
[
0.57864477,
-1.55981137,
-0.1674715
],
[
-0.0927664,
-0.55223181,
0.25588294
],
[
0.50790965,
-1.07088... | [
12.78547299,
10.48827971,
-3.82044876,
-16.59931173,
3.2825894,
-4.43912705
] | matpes-20240214_1239081_1 | 0 | PBE | null | -3.799163 | [
2.257890979,
0.9744297016,
3.8964337692,
1.6720909016,
0.6156635899,
1.8956595095,
0.8655142516,
1.784270684,
3.3659622226,
0.2318550411,
0.4929923501,
1.8734817733,
1.9218387685,
1.3872030611,
1.219828339
] | [
14.882441,
3.664479,
2.829004,
7.147544,
7.177882,
6.289226,
6.061119,
6.368598,
7.009891,
7.124615,
7.15236,
5.958175,
6.167653,
6.030807,
6.136205
] | [
-0.39195,
0.003237,
0.014292,
0.003162,
0.005042,
0.116854,
-0.57263,
-0.004362,
0.002515,
0.002933,
0.003333,
0.093548,
-0.45438,
0.795558,
0.64114
] | {
"original_mp_id": "mp-1239081",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 24,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.603069,
0.483323,
0.642736,
-0.198689,
-0.253485,
-0.162055,
-0.049329,
-0.220284,
-0.255196,
-0.205114,
-0.251387,
0.039355,
-0.100121,
-0.014484,
-0.058338
] | {
"partial_charges": [
0.656304,
0.787051,
1.150008,
-0.353678,
-0.403277,
-0.248041,
-0.034774,
-0.365984,
-0.457272,
-0.373956,
-0.388077,
0.161059,
-0.069313,
0.006738,
-0.066787
],
"bond_order_sums": [
2.717265,
4.284279,
5.569698,
2.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:19.526828+00:00",
"license": null
} | 4 | [
"Ag",
"Ca",
"Cd"
] | 3 | {
"Ca": 2,
"Cd": 1,
"Ag": 1
} | {
"Ca": 2,
"Cd": 1,
"Ag": 1
} | Ca2CdAg | ABC2 | Ag-Ca-Cd | 116.464269 | 4.283583 | 29.116067 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.3080064718,
0,
0
],
[
2.5684140542,
4.7699702449,
0
],
[
-1.3348294559,
-0.2352056757,
3.8706589449
... | -7.964024 | [
[
0.10238711,
0.3471888,
0.11004608
],
[
-0.18875919,
-0.44603153,
-0.09912839
],
[
-0.07996256,
-0.1715036,
-0.34643458
],
[
0.16633464,
0.27034633,
0.33551689
]
] | [
1.56883745,
14.94836914,
-2.78904108,
16.60938287,
4.24672866,
-7.94302165
] | matpes-20240214_1093668_11 | 0 | PBE | null | -1.924986 | [
0.3783296484,
0.4943688858,
0.3947460121,
0.4618722054
] | [
8.822336,
8.831001,
13.031241,
12.315422
] | [
0.000048,
0.000037,
0.00004,
0.000123
] | {
"original_mp_id": "mp-1093668",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 21,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.024544,
-0.012392,
0.05048,
-0.013544
] | {
"partial_charges": [
0.680887,
0.689801,
-0.602207,
-0.768481
],
"bond_order_sums": [
1.924635,
1.873101,
2.801769,
2.905116
],
"spin_moments": [
0.000052,
0.000041,
0.000074,
0.000081
],
"dipoles": [
[
0.054474,
-0.053783,
0.006568
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:52.549391+00:00",
"license": null
} | 4 | [
"Os",
"Tm",
"Zn"
] | 3 | {
"Tm": 2,
"Zn": 1,
"Os": 1
} | {
"Tm": 2,
"Zn": 1,
"Os": 1
} | Tm2ZnOs | ABC2 | Os-Tm-Zn | 78.623578 | 12.534945 | 19.655894 | {
"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,
3.40022458,
3.40022458
],
[
3.40022458,
0,
3.40022458
],
[
3.40022458,
3.40022458,
0
]
],
... | -20.868287 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
27.68471278,
27.68471278,
27.68471278,
0,
0,
0
] | mp-865236 | 0 | PBE | -0.132943 | -3.441054 | [
0,
0,
0,
0
] | [
21.84647,
21.846498,
12.499458,
15.807578
] | [
-1.473026,
-1.473025,
0.031275,
-0.107034
] | {
"original_mp_id": "mp-865236",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.106079,
0.106069,
0.104141,
-0.316289
] | {
"partial_charges": [
1.074026,
1.074014,
-0.447735,
-1.700305
],
"bond_order_sums": [
3.033259,
3.033262,
2.762718,
4.610395
],
"spin_moments": [
-1.481344,
-1.481343,
0.032051,
-0.091174
],
"dipoles": [
[
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 14:40:22.280357+00:00",
"license": null
} | 4 | [
"Nb",
"Ni"
] | 2 | {
"Nb": 1,
"Ni": 3
} | {
"Nb": 1,
"Ni": 3
} | NbNi3 | AB3 | Nb-Ni | 53.929231 | 8.282386 | 13.482308 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.802659074,
0,
0
],
[
0.9537906794,
4.1273361573,
0
],
[
-0.4942519261,
-0.7884681515,
4.6621271231
... | -25.702534 | [
[
0.86036834,
-0.61096108,
-0.04755432
],
[
0.58467619,
-0.63968809,
-0.53018413
],
[
-0.58820795,
-0.08764329,
-0.39359147
],
[
-0.85683658,
1.33829246,
0.97132992
]
] | [
-91.39914992,
114.65525928,
-11.65488611,
157.08579358,
-2.90881899,
-124.61916589
] | matpes-20240214_999188_32 | 0 | PBE | null | -5.578836 | [
1.0562994533,
1.0159440493,
0.7131508844,
1.8624385753
] | [
10.152208,
16.349519,
16.150918,
16.347354
] | [
-0.000097,
0.000208,
0.000148,
-0.000171
] | {
"original_mp_id": "mp-999188",
"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"
} | [
0.151286,
-0.063908,
-0.027612,
-0.059766
] | {
"partial_charges": [
0.486872,
-0.194122,
-0.077662,
-0.215087
],
"bond_order_sums": [
4.848803,
3.538767,
3.484376,
3.66027
],
"spin_moments": [
-0.000108,
0.000201,
0.000153,
-0.000159
],
"dipoles": [
[
0.013712,
0.005037,
0.034322
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:22.662637+00:00",
"license": null
} | 4 | [
"Li",
"N",
"Zr"
] | 3 | {
"Li": 1,
"Zr": 1,
"N": 2
} | {
"Li": 1,
"Zr": 1,
"N": 2
} | LiZrN2 | ABC2 | Li-N-Zr | 42.219878 | 4.96269 | 10.55497 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.385773443,
0,
0
],
[
1.5645357053,
2.3194677871,
0
],
[
-0.0356838671,
1.3755009545,
4.1503281466
... | -28.796568 | [
[
0.0183536,
0.08822936,
-0.05794008
],
[
-0.39290312,
-0.32548625,
0.39519182
],
[
0.04652861,
0.14218701,
-0.00381105
],
[
0.32802092,
0.09506987,
-0.33344069
]
] | [
11.56975161,
59.89481778,
36.56742816,
-121.61610196,
129.87477604,
216.53302784
] | matpes-20240214_1222451_26 | 0 | PBE | null | -5.002669 | [
0.1071369566,
0.6453609341,
0.1496548745,
0.47730357
] | [
2.139037,
9.938151,
6.401773,
6.521039
] | [
-0.000023,
-0.000126,
0.000946,
0.001297
] | {
"original_mp_id": "mp-1222451",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 720,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.433678,
1.415751,
-0.869618,
-0.979811
] | {
"partial_charges": [
0.797695,
1.646932,
-1.182026,
-1.262601
],
"bond_order_sums": [
0.561424,
3.831486,
2.405812,
2.732374
],
"spin_moments": [
0,
-0.000128,
0.000936,
0.001285
],
"dipoles": [
[
-0.001203,
0.000605,
-0.002063
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.405599+00:00",
"license": null
} | 8 | [
"Be",
"O",
"Zn"
] | 3 | {
"Be": 3,
"Zn": 1,
"O": 4
} | {
"Be": 3,
"Zn": 1,
"O": 4
} | Be3ZnO4 | AB3C4 | Be-O-Zn | 75.549931 | 3.43852 | 9.443741 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8613208827,
0,
0
],
[
-0.2550546622,
2.839432104,
0
],
[
0.5714141332,
-0.6128857028,
9.2989951676
... | -48.285554 | [
[
-0.29884948,
-0.11706074,
-1.39308403
],
[
0.09069692,
0.53029322,
-0.57966752
],
[
0.3376033,
-0.64410124,
1.54701866
],
[
-0.28124471,
0.49112422,
-1.33839777
],
[
-0.09521241,
-0.29100884,
0.87110541
],
[
0.19959749,
-0.830... | [
-35.2312298,
-85.70473063,
-17.48960355,
41.96437785,
37.10389653,
-6.70080948
] | matpes-20240214_1227338_4 | 0.5621 | PBE | null | -5.244884 | [
1.4295794288,
0.7908547681,
1.7094177751,
1.4531380448,
0.9233505203,
1.8248871349,
1.7500485761,
1.0621062463
] | [
2.284898,
2.272562,
2.27878,
10.882043,
7.691958,
7.384495,
7.506406,
7.69886
] | [
0.000027,
0.000012,
0.000009,
0.000094,
0.00009,
0.000066,
0.000083,
0.000101
] | {
"original_mp_id": "mp-1227338",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 965,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.672169,
0.608161,
0.668661,
0.585234,
-0.701951,
-0.542753,
-0.634653,
-0.654867
] | {
"partial_charges": [
1.157922,
1.169866,
1.169239,
0.798091,
-1.140681,
-0.96402,
-1.046828,
-1.14359
],
"bond_order_sums": [
1.587411,
1.5456,
1.606965,
2.42243,
1.969661,
2.105495,
2.154567,
1.910468
],
"spin_moments": [
0.000086,
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 14:41:24.397924+00:00",
"license": null
} | 4 | [
"Li",
"Rh",
"Sc"
] | 3 | {
"Li": 1,
"Sc": 1,
"Rh": 2
} | {
"Li": 1,
"Sc": 1,
"Rh": 2
} | LiScRh2 | ABC2 | Li-Rh-Sc | 65.427206 | 6.540613 | 16.356802 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4516296515,
0,
0
],
[
-1.6278124541,
2.9259554319,
0
],
[
-0.7438067298,
0.8157810985,
6.4783809054
... | -22.656848 | [
[
-0.55959879,
0.04344445,
0.32527716
],
[
0.21672939,
0.23635124,
0.00575055
],
[
0.66892014,
-0.08113082,
-0.41427255
],
[
-0.32605074,
-0.19866487,
0.08324484
]
] | [
33.23458664,
-117.02184253,
125.16574867,
-4.85831181,
-80.08175276,
31.14045067
] | matpes-20240214_1185444_0 | 0 | PBE | null | -4.337377 | [
0.6487244845,
0.3207282432,
0.7909855304,
0.3907768148
] | [
2.185865,
9.644208,
16.078631,
16.091296
] | [
-0.000045,
0.000088,
0.000153,
0.000126
] | {
"original_mp_id": "mp-1185444",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 384,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.008538,
0.079428,
-0.036567,
-0.034324
] | {
"partial_charges": [
0.78212,
1.037449,
-0.905848,
-0.913721
],
"bond_order_sums": [
0.709197,
3.220283,
3.53778,
3.545804
],
"spin_moments": [
-0.000026,
0.00007,
0.000144,
0.000134
],
"dipoles": [
[
0.000387,
0.000003,
0.000879
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:12.736418+00:00",
"license": null
} | 10 | [
"I",
"Li",
"O"
] | 3 | {
"Li": 2,
"I": 2,
"O": 6
} | {
"Li": 1,
"I": 1,
"O": 3
} | LiIO3 | ABC3 | I-Li-O | 131.047417 | 4.608386 | 13.104742 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3",
"number": 173,
"point_group": "6",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.45128637,
-0.00036681,
-0.00033817
],
[
-2.72600566,
4.72198969,
-0.00023937
],
[
-0.00031479,
-0.00046559,
... | -46.153521 | [
[
0.00018495,
-0.00263027,
-0.01594658
],
[
-0.00017797,
-0.00005008,
-0.01421447
],
[
0.00508324,
0.00019448,
0.89158709
],
[
0.00564916,
0.00843619,
0.90253626
],
[
-0.20124198,
0.51245482,
-0.29165189
],
[
0.20262389,
-0.5179... | [
53.51265482,
53.36380895,
41.96004401,
0.09704392,
0.14016836,
-0.00873374
] | mp-22955 | 3.8103 | PBE | -0.958317 | -3.590021 | [
0.0161631043,
0.0142156723,
0.8916016017,
0.9025933652,
0.6230321838,
0.6294312927,
0.637871207,
0.6253463366,
0.6239780549,
0.6230788018
] | [
2.10177,
2.101788,
4.492345,
4.492515,
7.133834,
7.134159,
7.134827,
7.136863,
7.136719,
7.135181
] | [
0,
0,
-0.000001,
0,
0,
-0.000001,
0,
0.000001,
-0.000001,
0.000001
] | {
"original_mp_id": "mp-22955",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.433372,
0.433504,
1.109252,
1.109463,
-0.514153,
-0.514546,
-0.513932,
-0.514483,
-0.514247,
-0.514228
] | {
"partial_charges": [
0.841966,
0.841954,
1.644929,
1.644937,
-0.828996,
-0.829326,
-0.828571,
-0.829057,
-0.828915,
-0.828921
],
"bond_order_sums": [
0.473108,
0.473115,
4.90115,
4.902272,
2.081542,
2.082244,
2.08208,
2.081195,
2.081143... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:43.075981+00:00",
"license": null
} | 14 | [
"H",
"N",
"Sr"
] | 3 | {
"Sr": 2,
"H": 8,
"N": 4
} | {
"Sr": 1,
"H": 4,
"N": 2
} | Sr(H2N)2 | AB2C4 | H-N-Sr | 164.348248 | 2.418142 | 11.739161 | {
"crystal_system": "Tetragonal",
"symbol": "I4_1/amd",
"number": 141,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.7337406,
2.7337406,
5.49781957
],
[
2.7337406,
-2.7337406,
5.49781957
],
[
2.7337406,
2.7337406,
-5.... | -71.803343 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.19742365,
0,
-0.10990604
],
[
-0.19742365,
0,
-0.10990604
],
[
0.19742365,
0,
0.10990604
],
[
-0.19742365,
0,
0.10990604
],
[
0,
-0.19742365,
0.10990604
],
[
0,
0.197... | [
15.63496739,
15.63496739,
13.2905604,
0,
0,
0
] | mp-696969 | 2.399 | PBE | -0.572146 | -3.593343 | [
0,
0,
0.2259544981,
0.2259544981,
0.2259544981,
0.2259544981,
0.2259544981,
0.2259544981,
0.2259544981,
0.2259544981,
0.21771435,
0.21771435,
0.21771435,
0.21771435
] | [
8.455173,
8.455173,
0.701129,
0.697693,
0.697505,
0.701306,
0.701306,
0.697693,
0.697505,
0.701129,
6.373416,
6.373778,
6.37369,
6.373504
] | [
-0.000009,
-0.000009,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000006,
0.000006,
0.000006,
0.000006
] | {
"original_mp_id": "mp-696969",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.892516,
0.892513,
0.254532,
0.254536,
0.254536,
0.254533,
0.254533,
0.254537,
0.254536,
0.254533,
-0.955326,
-0.955326,
-0.955326,
-0.955326
] | {
"partial_charges": [
1.313246,
1.313242,
0.263529,
0.263533,
0.263533,
0.263529,
0.26353,
0.263534,
0.263534,
0.26353,
-1.183685,
-1.183685,
-1.183685,
-1.183685
],
"bond_order_sums": [
1.617064,
1.617065,
1.100727,
1.100683,
1.100684,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:32.428346+00:00",
"license": null
} | 33 | [
"Ba",
"C",
"Cu",
"O"
] | 4 | {
"Ba": 2,
"Cu": 1,
"C": 12,
"O": 18
} | {
"Ba": 2,
"Cu": 1,
"C": 12,
"O": 18
} | Ba2Cu(C2O3)6 | AB2C12D18 | Ba-C-Cu-O | 523.153009 | 2.445064 | 15.853121 | {
"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": [
[
7.772068,
0,
0
],
[
-3.388935,
7.514765,
0
],
[
-0.553761,
-4.341948,
8.957292
]
],
"pbc"... | -118.490217 | [
[
-2.09195759,
-4.42449906,
1.91329295
],
[
2.09195759,
4.42449906,
-1.91329295
],
[
0,
0,
0
],
[
20.63481029,
-72.81544503,
-107.12568635
],
[
-20.63481029,
72.81544503,
107.12568635
],
[
4.78206022,
7.02449575,
-2.68654971... | [
-60.65835997,
460.29531987,
1021.67640435,
730.53759472,
-93.39091292,
-117.32658624
] | mp-1361722 | 0 | PBE | 2.777374 | -2.198031 | [
5.2548233465,
5.2548233465,
0,
131.1632460203,
131.1632460203,
8.9123055285,
8.9123055285,
144.7581109623,
144.7581109623,
9.4327862819,
9.4327862819,
2.0305691872,
2.0305691872,
1.5211826884,
1.5211826884,
3.1696679986,
3.1696679986,
2.9180798387,
2.9180798387,
4.4774951644,
... | [
8.35647,
8.35647,
16.099553,
2.347634,
2.347625,
4.332573,
4.332573,
2.376811,
2.376811,
4.060617,
4.060633,
3.373297,
3.373297,
3.097567,
3.09764,
6.3063,
6.3063,
6.177203,
6.177203,
6.361259,
6.362698,
7.246023,
7.246023,
6.42414,
6.42414,
7.324814,
7.324814,
... | [
-0.007528,
-0.007528,
0.271464,
0.008696,
0.008696,
-0.446222,
-0.446222,
0.006591,
0.006591,
-0.102228,
-0.102227,
0.031779,
0.031779,
0.001732,
0.001732,
0.459277,
0.459277,
0.716252,
0.716252,
0.537626,
0.537614,
0.004445,
0.004445,
0.608544,
0.608544,
-0.008788,... | {
"original_mp_id": "mp-1361722",
"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 14:42:23.336665+00:00",
"license": null
} | 14 | [
"Ca",
"O",
"Sn"
] | 3 | {
"Ca": 2,
"Sn": 4,
"O": 8
} | {
"Ca": 1,
"Sn": 2,
"O": 4
} | Ca(SnO2)2 | AB2C4 | Ca-O-Sn | 226.43388 | 5.008674 | 16.173849 | {
"crystal_system": "Cubic",
"symbol": "Fd-3m",
"number": 227,
"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,
4.83768,
4.83768
],
[
4.83768,
0,
4.83768
],
[
4.83768,
4.83768,
0
]
],
"pbc": [
... | -82.267497 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00136667,
-0.00136667,
-0.00136667
],
[
-0.00136667,
-0.00136667,
0.00136667
],
[
0.00136667,
0.00... | [
-2.13068411,
-2.13068411,
-2.13068411,
0,
0,
0
] | mp-1400944 | 0 | PBE | -1.675466 | -4.794412 | [
0,
0,
0,
0,
0,
0,
0.0023671419,
0.0023671419,
0.0023671419,
0.0023671419,
0.0023671419,
0.0023671419,
0.0023671419,
0.0023671419
] | [
8.450247,
8.450244,
12.2117,
12.211701,
12.206117,
12.211701,
7.281374,
7.281,
7.285584,
7.281,
7.281187,
7.281374,
7.281187,
7.285584
] | [
0,
0,
0.000002,
0.000002,
0.000002,
0.000002,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1400944",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.789278,
0.789282,
0.598164,
0.598163,
0.598179,
0.598162,
-0.496403,
-0.496403,
-0.496407,
-0.496403,
-0.496403,
-0.496403,
-0.496403,
-0.496407
] | {
"partial_charges": [
1.370994,
1.370998,
1.288307,
1.288306,
1.288311,
1.288305,
-0.986903,
-0.986903,
-0.986901,
-0.986903,
-0.986903,
-0.986903,
-0.986903,
-0.986901
],
"bond_order_sums": [
1.438804,
1.438804,
3.23362,
3.233621,
3.233... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:30.441197+00:00",
"license": null
} | 4 | [
"Co",
"Sc",
"Tl"
] | 3 | {
"Sc": 2,
"Tl": 1,
"Co": 1
} | {
"Sc": 2,
"Tl": 1,
"Co": 1
} | Sc2TlCo | ABC2 | Co-Sc-Tl | 108.236487 | 5.419147 | 27.059122 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4643581543,
0,
0
],
[
0.7271917639,
8.9468928135,
0
],
[
0.9064939926,
1.4500188854,
3.4920356446
... | -19.320613 | [
[
0.09289425,
0.02684803,
0.2360241
],
[
0.2640543,
0.09279922,
-0.05734835
],
[
-0.73863628,
1.277658,
-0.28412059
],
[
0.38168773,
-1.39730526,
0.10544484
]
] | [
21.1453618,
-44.38521345,
3.4274898,
43.6879046,
-36.45085971,
-20.66344136
] | matpes-20240214_1096356_9 | 0 | PBE | null | -3.303932 | [
0.2550637845,
0.2857012458,
1.5029032001,
1.4523312732
] | [
10.319687,
10.183059,
13.802572,
9.694682
] | [
0.156597,
0.013428,
0.014509,
-0.00946
] | {
"original_mp_id": "mp-1096356",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 209,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.147325,
0.15169,
-0.266072,
-0.032943
] | {
"partial_charges": [
0.261784,
0.353975,
-0.185967,
-0.429792
],
"bond_order_sums": [
2.531344,
2.638461,
4.444188,
4.046856
],
"spin_moments": [
0.169792,
0.015087,
0.006676,
-0.01648
],
"dipoles": [
[
0.007478,
-0.498017,
0.19658
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:28.069028+00:00",
"license": null
} | 4 | [
"B",
"Np"
] | 2 | {
"Np": 3,
"B": 1
} | {
"Np": 3,
"B": 1
} | Np3B | AB3 | B-Np | 67.734555 | 17.695479 | 16.933639 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0591025191,
0,
0
],
[
-0.6798242486,
3.7261180406,
0
],
[
1.6504608103,
-0.7632268178,
3.5931900973
... | -41.841282 | [
[
0.66254304,
0.15589111,
2.46218775
],
[
-1.18948963,
-0.45372916,
-2.22240413
],
[
0.33854804,
-0.29907508,
-0.71475308
],
[
0.18839856,
0.59691313,
0.47496946
]
] | [
63.73274976,
13.29855411,
130.55458041,
106.83571575,
114.90815995,
64.69692909
] | matpes-20240214_1186194_54 | 0 | PBE | null | -4.910476 | [
2.5545320186,
2.5612176494,
0.845536897,
0.7857450541
] | [
14.833506,
14.98733,
14.382156,
3.797008
] | [
0.020827,
-0.002614,
-0.003128,
-0.000346
] | {
"original_mp_id": "mp-1186194",
"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"
} | [
0.275215,
0.172135,
0.799444,
-1.246794
] | {
"partial_charges": [
0.199696,
-0.081771,
0.756521,
-0.874446
],
"bond_order_sums": [
7.335492,
7.912982,
5.845597,
4.03935
],
"spin_moments": [
0.0219,
-0.003552,
-0.003464,
-0.000146
],
"dipoles": [
[
0.161547,
0.016657,
0.024559
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.165804+00:00",
"license": null
} | 2 | [
"N"
] | 1 | {
"N": 2
} | {
"N": 2
} | N2 | A | N | 9.843915 | 4.725492 | 4.921957 | {
"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": [
[
2.2749531213,
0,
0
],
[
0.3894209682,
2.017511917,
0
],
[
-0.4263933344,
1.0307619988,
2.1447628804
... | -7.936067 | [
[
-0.24423014,
-0.19926742,
0.278021
],
[
0.24423014,
0.19926742,
-0.278021
]
] | [
1259.1588355,
3107.28519565,
1404.11001521,
108.87915271,
-2.26480015,
623.04373581
] | matpes-20240214_1061298_354 | 0 | PBE | null | -0.842477 | [
0.4202993486,
0.4202993486
] | [
4.996966,
5.003034
] | [
-0.000078,
-0.000078
] | {
"original_mp_id": "mp-1061298",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 428,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000091,
-0.000091
] | {
"partial_charges": [
0.000803,
-0.000803
],
"bond_order_sums": [
4.348686,
4.349264
],
"spin_moments": [
-0.000078,
-0.000078
],
"dipoles": [
[
0.005797,
0.007469,
0.002447
],
[
-0.006792,
-0.010245,
-0.000171
]
],
"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 14:41:00.316129+00:00",
"license": null
} | 4 | [
"Ca",
"Ce",
"In"
] | 3 | {
"Ca": 1,
"Ce": 1,
"In": 2
} | {
"Ca": 1,
"Ce": 1,
"In": 2
} | CaCeIn2 | ABC2 | Ca-Ce-In | 116.450983 | 5.843993 | 29.112746 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.241064208,
0,
0
],
[
1.8835175688,
2.7199393568,
0
],
[
0.1503161464,
1.6673676301,
8.1689165348
... | -13.878164 | [
[
-0.39699572,
0.21355569,
-0.39780431
],
[
0.02067612,
0.15440443,
-0.18774554
],
[
0.33151748,
-0.46294309,
0.50136671
],
[
0.04480212,
0.09498297,
0.08418314
]
] | [
16.65882179,
18.34102238,
4.64270915,
-55.09955168,
4.47706496,
7.25484944
] | matpes-20240214_1183677_0 | 0 | PBE | null | -3.005581 | [
0.6012153553,
0.243960279,
0.7586756369,
0.1345949316
] | null | null | {
"original_mp_id": "mp-1183677",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 157,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | 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 14:40:58.747086+00:00",
"license": null
} | 4 | [
"Os",
"Re",
"Ti"
] | 3 | {
"Ti": 2,
"Re": 1,
"Os": 1
} | {
"Ti": 2,
"Re": 1,
"Os": 1
} | Ti2ReOs | ABC2 | Os-Re-Ti | 61.829189 | 12.68104 | 15.457297 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9779206608,
0,
0
],
[
0.4183097373,
2.9669822651,
0
],
[
-0.0956041321,
-1.1919925998,
6.9978636163
... | -39.973271 | [
[
-0.7036256,
0.81772253,
0.04300191
],
[
0.02609584,
0.18112572,
-0.19980377
],
[
0.51363724,
-0.38282079,
0.83399378
],
[
0.16389251,
-0.61602746,
-0.67719191
]
] | [
60.95465814,
37.17188374,
-38.24192344,
155.57502744,
-47.62367762,
-94.62381509
] | matpes-20240214_1217067_1 | 0 | PBE | null | -6.911362 | [
1.0796334032,
0.2709410744,
1.0516275941,
0.9300212198
] | [
8.771984,
8.768649,
14.142459,
15.316909
] | [
-0.000014,
-0.000024,
0.000008,
0.000086
] | {
"original_mp_id": "mp-1217067",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 115,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.231417,
0.245615,
-0.250372,
-0.22666
] | {
"partial_charges": [
1.107744,
1.039066,
-1.0378,
-1.10901
],
"bond_order_sums": [
3.574309,
3.419225,
5.730803,
5.616642
],
"spin_moments": [
-0.000021,
-0.000032,
0.000007,
0.000101
],
"dipoles": [
[
-0.007784,
0.008493,
-0.022013
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:46.599758+00:00",
"license": null
} | 3 | [
"As",
"Ru",
"Ta"
] | 3 | {
"Ta": 1,
"As": 1,
"Ru": 1
} | {
"Ta": 1,
"As": 1,
"Ru": 1
} | TaAsRu | ABC | As-Ru-Ta | 53.428226 | 11.093611 | 17.809409 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.969110581,
0,
0
],
[
-0.4559167388,
4.2429235067,
0
],
[
-0.0209913018,
-0.1687455481,
3.1725783435
... | -24.554773 | [
[
1.08917848,
-0.96439504,
-1.04634433
],
[
-0.77817772,
1.53237886,
-0.19345418
],
[
-0.31100076,
-0.56798383,
1.23979851
]
] | [
103.60920921,
173.05086908,
13.83521045,
48.85916063,
-82.45430937,
-225.31562359
] | matpes-20240214_1100407_2 | 0 | PBE | null | -5.866211 | [
1.791983262,
1.7294999434,
1.3987235071
] | [
9.84815,
5.482897,
14.668953
] | [
0.000074,
-0.000053,
-0.000013
] | {
"original_mp_id": "mp-1100407",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 101,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.295217,
-0.460477,
0.16526
] | {
"partial_charges": [
0.494664,
-0.177879,
-0.316785
],
"bond_order_sums": [
5.032009,
4.550714,
5.239363
],
"spin_moments": [
0.000115,
-0.000077,
-0.00003
],
"dipoles": [
[
0.019831,
-0.041231,
-0.029103
],
[
0.073403,
-0.083... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.703212+00:00",
"license": null
} | 6 | [
"O",
"Si"
] | 2 | {
"Si": 2,
"O": 4
} | {
"Si": 1,
"O": 2
} | SiO2 | AB2 | O-Si | 214.285456 | 0.93121 | 35.714243 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8359749644,
0,
0
],
[
-0.9573759417,
13.0829222592,
0
],
[
-1.6716837071,
-2.7581559587,
3.3869118283... | -45.457856 | [
[
-1.13131565,
-1.11204165,
-0.71674824
],
[
-0.32112019,
-0.91524928,
0.63729439
],
[
1.44414411,
-0.64950252,
-0.91787345
],
[
-0.68992043,
0.99304902,
0.08449824
],
[
-0.27305905,
0.86127162,
-0.09202977
],
[
0.9712712,
0.822... | [
-10.51845769,
6.48707711,
14.45278111,
7.76135804,
-31.29938788,
21.05276249
] | matpes-20240214_6947_2 | 4.7 | PBE | null | -6.26976 | [
1.7407583896,
1.1605789764,
1.8302724945,
1.2121371657,
0.9081957536,
1.621595059
] | [
0.830767,
0.844834,
7.574819,
7.585048,
7.590863,
7.573669
] | [
0.000003,
0.000004,
-0.000006,
0.000012,
0.000007,
-0.000002
] | {
"original_mp_id": "mp-6947",
"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"
} | [
0.544896,
0.559225,
-0.306109,
-0.250736,
-0.244481,
-0.302795
] | {
"partial_charges": [
1.756663,
1.72831,
-0.882229,
-0.851104,
-0.855309,
-0.896332
],
"bond_order_sums": [
3.923627,
3.864628,
2.012243,
2.164477,
2.274181,
1.996748
],
"spin_moments": [
0.000001,
0.000002,
-0.000003,
0.000012,
0.000007,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:39.772742+00:00",
"license": null
} | 28 | [
"Li",
"Mn",
"O",
"P"
] | 4 | {
"Li": 4,
"Mn": 4,
"P": 4,
"O": 16
} | {
"Li": 1,
"Mn": 1,
"P": 1,
"O": 4
} | LiMnPO4 | ABCD4 | Li-Mn-O-P | 372.186932 | 2.799198 | 13.29239 | {
"crystal_system": "Orthorhombic",
"symbol": "Pna2_1",
"number": 33,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.000274,
0.000323,
5.142347
],
[
10.379087,
0.000039,
0.000552
],
[
0.000022,
6.973336,
0.000439
... | -204.153424 | [
[
0.03995935,
0.00801784,
0.02077729
],
[
-0.04147867,
0.00897953,
0.0202003
],
[
0.03914644,
-0.0097164,
0.02043459
],
[
-0.03975811,
-0.00895946,
0.02071756
],
[
-0.01955997,
0.01053536,
0.01643778
],
[
0.01757431,
0.01301711,... | [
-15.33754633,
-19.77667161,
-16.82883731,
0.00210271,
-0.03179003,
-0.04546129
] | mp-857363 | 2.7216 | PBE | -2.139429 | -5.360036 | [
0.045746379,
0.0470017462,
0.0452153145,
0.0457186672,
0.0276366939,
0.0298411435,
0.0301111371,
0.0150574189,
0.1335034778,
0.1269052886,
0.1277475709,
0.1356903181,
0.1936857541,
0.1981164013,
0.19738063,
0.195051149,
0.1957070138,
0.1997123926,
0.199861793,
0.2005453529,
0... | [
2.096971,
2.097046,
2.097087,
2.097126,
11.536362,
11.53615,
11.535686,
11.535842,
1.34166,
1.341649,
1.341823,
1.341963,
7.497889,
7.498141,
7.498172,
7.498265,
7.507617,
7.507788,
7.507531,
7.507709,
7.507233,
7.507205,
7.506538,
7.507025,
7.512866,
7.512227,
7.... | [
0.000945,
0.000941,
-0.00094,
-0.000942,
-4.593122,
-4.593082,
4.592956,
4.593136,
0.007415,
0.007431,
-0.007432,
-0.007419,
0.0716,
0.071592,
-0.0715,
-0.07161,
0.09169,
0.091448,
-0.091508,
-0.091515,
0.087513,
0.087676,
-0.087776,
-0.087786,
0.088377,
0.088486,
... | {
"original_mp_id": "mp-857363",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.506949,
0.50696,
0.506939,
0.506954,
0.70276,
0.702821,
0.702766,
0.702884,
0.411367,
0.411254,
0.411281,
0.411244,
-0.403125,
-0.403131,
-0.403245,
-0.403291,
-0.411298,
-0.411367,
-0.4111,
-0.411157,
-0.407061,
-0.406846,
-0.407046,
-0.407018,
-0.399595,
-0.3996... | {
"partial_charges": [
0.844312,
0.84426,
0.844223,
0.844281,
1.135291,
1.135559,
1.135466,
1.135787,
1.539084,
1.53874,
1.538589,
1.538547,
-0.867157,
-0.867213,
-0.867445,
-0.867596,
-0.881478,
-0.881517,
-0.881311,
-0.881359,
-0.87... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:33.057333+00:00",
"license": null
} | 10 | [
"Bi",
"Mn",
"O",
"Sr"
] | 4 | {
"Sr": 1,
"Mn": 2,
"Bi": 1,
"O": 6
} | {
"Sr": 1,
"Mn": 2,
"Bi": 1,
"O": 6
} | SrMn2BiO6 | ABC2D6 | Bi-Mn-O-Sr | 122.479938 | 6.812347 | 12.247994 | {
"crystal_system": "Tetragonal",
"symbol": "I4mm",
"number": 107,
"point_group": "4mm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0.000094,
3.926401,
3.975597
],
[
3.923082,
-0.000001,
-3.975503
],
[
-0.000097,
3.926401,
-3.975597
... | -71.900174 | [
[
0.00002568,
0,
0.02518191
],
[
0.00161149,
0.00101288,
-0.27530048
],
[
0.00161149,
-0.00101288,
-0.27530048
],
[
-0.00026664,
0,
-0.06127107
],
[
-0.00066833,
0.03529394,
-0.02639409
],
[
-0.00066831,
-0.03529394,
-0.0263... | [
-37.92360135,
-38.81994573,
-41.75557356,
-2e-8,
0.0907428,
0.0000245
] | mp-1218247 | 0 | PBE | -1.878741 | -5.097402 | [
0.0251819231,
0.2753070597,
0.2753070597,
0.0612716502,
0.0440767155,
0.0440767152,
0.0479652551,
0.0475647512,
0.3479799981,
0.3479799981
] | [
8.387915,
11.248645,
11.248645,
3.251837,
7.137552,
7.137552,
7.138203,
7.138775,
7.155438,
7.155438
] | [
0.010128,
3.222432,
3.222432,
0.067072,
0.069339,
0.069339,
0.068204,
0.067964,
0.10157,
0.10157
] | {
"original_mp_id": "mp-1218247",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.840556,
0.763095,
0.763096,
0.85453,
-0.535202,
-0.535204,
-0.534701,
-0.534709,
-0.540726,
-0.540734
] | {
"partial_charges": [
1.470321,
1.385661,
1.385683,
1.498691,
-0.943807,
-0.943811,
-0.943753,
-0.943718,
-0.982622,
-0.982644
],
"bond_order_sums": [
1.567658,
3.181868,
3.181826,
2.716564,
2.071337,
2.071346,
2.069405,
2.069364,
1.9642... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:31.058105+00:00",
"license": null
} | 6 | [
"N",
"W"
] | 2 | {
"W": 2,
"N": 4
} | {
"W": 1,
"N": 2
} | WN2 | AB2 | N-W | 72.23484 | 9.740199 | 12.03914 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2664948578,
0,
0
],
[
2.1671651103,
3.7284908649,
0
],
[
-0.6636446751,
-1.7360479513,
5.931050924
... | -50.38272 | [
[
-1.11324547,
0.21399769,
3.99588135
],
[
1.44648144,
-0.28427915,
-1.53195544
],
[
-1.21492685,
-0.40786079,
-2.29791902
],
[
-0.74173001,
1.02938635,
0.39782496
],
[
2.02774376,
0.81840495,
0.00433999
],
[
-0.40432287,
-1.369... | [
74.98541252,
-3.9866531,
242.13599528,
54.14275108,
236.2135546,
-38.73609948
] | matpes-20240214_1101174_13 | 0 | PBE | null | -4.789745 | [
4.1535741538,
2.1260316699,
2.6311270394,
1.3296858141,
2.186675617,
1.5369563333
] | [
12.561479,
12.581746,
5.460174,
5.643891,
5.60142,
6.15129
] | [
0.000273,
-0.000031,
0.000003,
0,
0.000007,
-0.000017
] | {
"original_mp_id": "mp-1101174",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 977,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.073444,
1.099397,
-0.294061,
-0.550377,
-0.508014,
-0.820389
] | {
"partial_charges": [
0.827137,
0.744858,
0.044391,
-0.374359,
-0.375123,
-0.866903
],
"bond_order_sums": [
4.896511,
5.186779,
3.677039,
3.46977,
3.265431,
3.361438
],
"spin_moments": [
0.000298,
-0.000016,
-0.000011,
0.000002,
-0.000012,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:26.641734+00:00",
"license": null
} | 4 | [
"Co",
"Ga",
"V"
] | 3 | {
"V": 1,
"Ga": 1,
"Co": 2
} | {
"V": 1,
"Ga": 1,
"Co": 2
} | VGaCo2 | ABC2 | Co-Ga-V | 54.674264 | 7.244539 | 13.668566 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3166412549,
0,
0
],
[
2.5875218968,
3.315082652,
0
],
[
0.9367634343,
-1.3865347873,
3.8206972659
... | -25.402558 | [
[
0.30169759,
0.04521702,
0.15629625
],
[
-0.31951507,
-0.58555977,
-0.1646309
],
[
-0.06764948,
-0.64618869,
0.11741804
],
[
0.08546697,
1.18653144,
-0.10908339
]
] | [
-23.85998465,
-6.13415115,
-70.55603181,
0.56823999,
33.50723934,
-50.32191534
] | matpes-20240214_22790_11 | 0 | PBE | null | -4.564849 | [
0.3427747547,
0.6870760201,
0.6602448571,
1.1945964369
] | [
10.113281,
12.864071,
9.488138,
9.53451
] | [
-0.000291,
-0.000013,
0.00128,
-0.000661
] | {
"original_mp_id": "mp-22790",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 69,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.374332,
-0.431586,
0.025013,
0.03224
] | {
"partial_charges": [
0.75311,
0.136945,
-0.439542,
-0.450514
],
"bond_order_sums": [
3.590373,
3.783325,
3.882276,
4.019307
],
"spin_moments": [
-0.000185,
0.000023,
0.001301,
-0.000824
],
"dipoles": [
[
-0.036657,
-0.008386,
0.029843... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:30.478294+00:00",
"license": null
} | 4 | [
"P",
"Si",
"Tc"
] | 3 | {
"Si": 1,
"Tc": 2,
"P": 1
} | {
"Si": 1,
"Tc": 2,
"P": 1
} | SiTc2P | ABC2 | P-Si-Tc | 279.527406 | 1.515185 | 69.881851 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.2643947087,
0,
0
],
[
-3.8120621393,
7.8940641233,
0
],
[
-0.5708314988,
-2.4005422168,
4.2846237758
... | -22.404039 | [
[
0.55470895,
-1.04058914,
0.06776755
],
[
-0.24786598,
1.01549924,
0.77943258
],
[
0.60750295,
-0.15106589,
-0.56723391
],
[
-0.91434592,
0.1761558,
-0.27996622
]
] | [
-13.44082519,
-32.88619944,
-20.51207898,
-1.03238281,
6.82363037,
16.50750374
] | matpes-20240214_1093695_12 | 0 | PBE | null | -3.221304 | [
1.1811520725,
1.3039138765,
0.8447692265,
0.9723376017
] | [
3.868016,
12.762992,
13.026152,
5.342839
] | [
-0.178085,
3.226847,
1.343897,
-0.233779
] | {
"original_mp_id": "mp-1093695",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 7,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.416966,
0.388939,
0.398461,
-0.370435
] | {
"partial_charges": [
-0.373853,
0.355607,
0.33823,
-0.319984
],
"bond_order_sums": [
3.530813,
3.026774,
3.666966,
3.174871
],
"spin_moments": [
-0.209431,
3.273907,
1.360841,
-0.266436
],
"dipoles": [
[
0.028109,
-0.209068,
0.114369
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:09.785318+00:00",
"license": null
} | 3 | [
"Co",
"Mn",
"Sb"
] | 3 | {
"Mn": 1,
"Co": 1,
"Sb": 1
} | {
"Mn": 1,
"Co": 1,
"Sb": 1
} | MnCoSb | ABC | Co-Mn-Sb | 47.724716 | 8.19858 | 15.908239 | {
"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": [
[
3.9211004487,
0,
0
],
[
0.0620979016,
3.4439349248,
0
],
[
2.1791836549,
-0.0137350477,
3.5341131078
... | -19.279427 | [
[
0.13803888,
0.77414428,
0.01577879
],
[
-0.22764243,
-0.39735873,
-0.38470474
],
[
0.08960355,
-0.37678555,
0.36892595
]
] | [
72.90756859,
-22.73034108,
22.43133463,
-18.0341103,
-29.07997096,
16.02172623
] | matpes-20240214_1221625_56 | 0 | PBE | null | -3.67905 | [
0.786513235,
0.5980909406,
0.534885505
] | [
12.583397,
9.339208,
5.077395
] | [
3.118726,
0.820952,
-0.088349
] | {
"original_mp_id": "mp-1221625",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 78,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.0426,
0.109407,
-0.152007
] | {
"partial_charges": [
0.132132,
-0.20271,
0.070577
],
"bond_order_sums": [
3.503852,
3.743938,
4.367013
],
"spin_moments": [
2.685588,
1.238674,
-0.072934
],
"dipoles": [
[
-0.003198,
0.079885,
0.007396
],
[
-0.013607,
-0.02257... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:52.119329+00:00",
"license": null
} | 13 | [
"Te",
"V"
] | 2 | {
"V": 5,
"Te": 8
} | {
"V": 5,
"Te": 8
} | V5Te8 | A5B8 | Te-V | 329.660224 | 6.424888 | 25.358479 | {
"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": [
[
-4.54585708,
-3.95880814,
4.3552605
],
[
4.54585926,
-3.95881252,
-4.35526267
],
[
4.66556448,
3.95881033,
... | -74.340376 | [
[
-4e-8,
0.12763106,
3e-8
],
[
4e-8,
-0.12763106,
-3e-8
],
[
-0.05916718,
4e-8,
0.09308457
],
[
0.05916718,
-4e-8,
-0.09308457
],
[
0,
0,
0
],
[
0.08428184,
-3e-8,
-0.02979624
],
[
-0.08428184,
3e-8,
0.029796... | [
-3.82598083,
-6.95616666,
-4.8100341,
-0.00000328,
0.77014966,
0.00000305
] | mp-1207855 | 0 | PBE | -0.33993 | -3.924634 | [
0.12763106,
0.12763106,
0.1102972908,
0.1102972908,
0,
0.0893937608,
0.0893937608,
0.0484884186,
0.0484884186,
0.048488419,
0.048488419,
0.0366893904,
0.0366893904
] | [
9.980174,
9.980174,
9.998821,
9.998822,
9.988784,
6.60511,
6.605126,
6.64797,
6.648022,
6.650942,
6.650924,
6.622597,
6.622536
] | [
1.884587,
1.884587,
1.953556,
1.953556,
2.039479,
-0.095398,
-0.095395,
-0.058303,
-0.058302,
-0.057756,
-0.057757,
-0.10167,
-0.101669
] | {
"original_mp_id": "mp-1207855",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.394661,
0.394661,
0.387076,
0.387077,
0.385464,
-0.237535,
-0.237534,
-0.253508,
-0.253508,
-0.253612,
-0.25361,
-0.229816,
-0.229817
] | {
"partial_charges": [
0.614059,
0.61406,
0.602749,
0.602752,
0.700405,
-0.302035,
-0.302034,
-0.437889,
-0.437889,
-0.438232,
-0.438227,
-0.388859,
-0.38886
],
"bond_order_sums": [
3.229302,
3.229305,
3.289624,
3.289622,
3.006921,
2.9699... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:26.601019+00:00",
"license": null
} | 20 | [
"La",
"Mg",
"O",
"Rh"
] | 4 | {
"La": 4,
"Mg": 2,
"Rh": 2,
"O": 12
} | {
"La": 2,
"Mg": 1,
"Rh": 1,
"O": 6
} | La2MgRhO6 | ABC2D6 | La-Mg-O-Rh | 253.655944 | 6.559749 | 12.682797 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.713002,
0,
0
],
[
0,
5.592479,
0
],
[
0,
5.606204,
7.939192
]
],
"pbc": [
true,
... | -147.59515 | [
[
-0.01124089,
0.00183367,
0.00757342
],
[
-0.01370831,
-0.00076912,
-0.00096426
],
[
0.01124089,
-0.00183367,
-0.00757342
],
[
0.01370831,
0.00076912,
0.00096426
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
... | [
-13.93747012,
-13.71805162,
-12.59989752,
0.3205796,
0.01821113,
-0.04772853
] | mp-10320 | 0 | PBE | -2.554632 | -6.181013 | [
0.0136775964,
0.0137636879,
0.0136775964,
0.0137636879,
0,
0,
0,
0,
0.1837336116,
0.1835813006,
0.1837336116,
0.1835813006,
0.2022168955,
0.2031848367,
0.2022168955,
0.2031848367,
0.2124347532,
0.2118235482,
0.2124347532,
0.2118235482
] | [
8.916247,
8.91621,
8.916247,
8.91621,
6.278932,
6.278959,
13.592169,
13.592431,
7.213151,
7.213091,
7.213151,
7.213091,
7.218696,
7.218768,
7.218668,
7.21874,
7.216365,
7.216246,
7.216375,
7.216255
] | [
-0.004724,
-0.004719,
-0.004724,
-0.004719,
0.000434,
0.000453,
-0.564761,
-0.564528,
-0.068506,
-0.068479,
-0.068506,
-0.068479,
-0.067499,
-0.067655,
-0.067499,
-0.067655,
-0.076748,
-0.076706,
-0.076748,
-0.076706
] | {
"original_mp_id": "mp-10320",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.227825,
1.227826,
1.227827,
1.227828,
0.747582,
0.747584,
0.942114,
0.9422,
-0.704515,
-0.704523,
-0.704515,
-0.704523,
-0.68563,
-0.685617,
-0.68563,
-0.685617,
-0.682563,
-0.682545,
-0.682563,
-0.682545
] | {
"partial_charges": [
1.797524,
1.797516,
1.797527,
1.797519,
1.476009,
1.476021,
1.375731,
1.375702,
-1.067884,
-1.067838,
-1.067884,
-1.067839,
-1.077201,
-1.077187,
-1.077201,
-1.077187,
-1.078353,
-1.078312,
-1.078354,
-1.078312
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:28.789850+00:00",
"license": null
} | 5 | [
"Au",
"Si",
"Th"
] | 3 | {
"Th": 1,
"Si": 2,
"Au": 2
} | {
"Th": 1,
"Si": 2,
"Au": 2
} | Th(SiAu)2 | AB2C2 | Au-Si-Th | 125.475391 | 9.027458 | 25.095078 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.3656144357,
0,
0
],
[
1.9826359308,
6.3789939578,
0
],
[
-0.9222306928,
-0.2105974049,
3.6659531058
... | -24.881311 | [
[
0.34413728,
-0.40559173,
0.23182557
],
[
0.13881124,
0.07879827,
-0.22954082
],
[
-0.45031397,
-0.13201526,
0.01369972
],
[
0.15432462,
-0.06639237,
-0.04144837
],
[
-0.18695916,
0.52520108,
0.02546389
]
] | [
-9.93708847,
-101.35484632,
-44.72383807,
-12.50818226,
-22.41681374,
-9.20379818
] | matpes-20240214_16250_3 | 0 | PBE | null | -4.363174 | [
0.5802397899,
0.2795831106,
0.4694660614,
0.1730375754,
0.5580665835
] | [
10.41536,
4.179092,
4.368225,
11.522577,
11.514745
] | [
-0.000124,
-0.00004,
-0.000024,
-0.000017,
-0.000028
] | {
"original_mp_id": "mp-16250",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 239,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.580511,
-0.385698,
-0.468541,
0.124129,
0.149599
] | {
"partial_charges": [
0.937332,
-0.287084,
-0.393705,
-0.176606,
-0.079937
],
"bond_order_sums": [
3.958009,
3.866203,
3.987341,
2.877494,
3.054741
],
"spin_moments": [
-0.000039,
-0.000059,
-0.000048,
-0.000044,
-0.000043
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:22.165845+00:00",
"license": null
} | 18 | [
"Al",
"Sb",
"Zr"
] | 3 | {
"Zr": 10,
"Al": 2,
"Sb": 6
} | {
"Zr": 5,
"Al": 1,
"Sb": 3
} | Zr5AlSb3 | AB3C5 | Al-Sb-Zr | 396.359554 | 7.108549 | 22.019975 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.6568840775,
0,
0
],
[
-5.0683996208,
7.8076741316,
0
],
[
0.0277931873,
0.53043027,
5.8641632315
... | -127.314753 | [
[
0.90584615,
1.40117372,
-1.11876891
],
[
-1.3960977,
0.71119639,
0.15484213
],
[
0.91502237,
0.34923339,
0.95281455
],
[
-0.56693533,
-1.06214096,
1.46429397
],
[
0.55588265,
-0.40896934,
-0.66213067
],
[
-0.20496537,
0.704141... | [
13.62492168,
-16.67551563,
18.49224518,
-47.24611916,
-7.13763262,
59.18604656
] | matpes-20240214_1106245_1 | 0 | PBE | null | -5.329209 | [
2.0088526365,
1.5744412273,
1.366413358,
1.8957098718,
0.9563882401,
1.2306823513,
0.832393184,
2.6677479573,
1.5544888581,
1.506283311,
0.9952118118,
0.8659511889,
1.7093101529,
0.5874155925,
0.5955969479,
1.6741294451,
1.0513011282,
1.6017615134
] | [
11.008648,
10.977039,
10.934178,
11.0137,
11.049834,
10.966008,
11.155142,
11.210193,
11.255649,
11.1843,
3.626094,
3.644727,
6.315444,
6.316175,
6.383567,
6.268677,
6.284186,
6.406438
] | [
0.000081,
0.000054,
0.000075,
0.00006,
0.000087,
0.000071,
0.000052,
0.000118,
0.000101,
0.000038,
0.000049,
0.000057,
0.000058,
0.000046,
0.000064,
0.000061,
0.000059,
0.000052
] | {
"original_mp_id": "mp-1106245",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.533967,
0.501077,
0.490028,
0.545462,
0.539501,
0.513732,
0.326161,
0.299274,
0.271027,
0.30782,
-0.642679,
-0.693612,
-0.499474,
-0.474594,
-0.501481,
-0.492749,
-0.461301,
-0.562158
] | {
"partial_charges": [
0.741315,
0.724714,
0.702307,
0.726647,
0.709152,
0.737368,
0.510772,
0.45212,
0.405201,
0.463818,
-0.427261,
-0.485208,
-0.883023,
-0.893229,
-0.879042,
-0.841194,
-0.862187,
-0.902273
],
"bond_order_sums": [
3.646... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.139743+00:00",
"license": null
} | 6 | [
"Ge",
"Hf",
"Sc"
] | 3 | {
"Hf": 1,
"Sc": 1,
"Ge": 4
} | {
"Hf": 1,
"Sc": 1,
"Ge": 4
} | HfScGe4 | ABC4 | Ge-Hf-Sc | 127.65672 | 6.68611 | 21.27612 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6063170687,
0,
0
],
[
0.7060658046,
4.7750522493,
0
],
[
-0.3437823617,
-1.2308851332,
7.4131305356
... | -33.518731 | [
[
-0.19571137,
-1.26204923,
0.12611924
],
[
-0.11162968,
-0.21570205,
-0.22757528
],
[
-0.16231517,
0.14530961,
-0.17101188
],
[
0.27555009,
0.54933469,
-0.23060735
],
[
0.06059041,
-0.24029546,
-0.14573888
],
[
0.13351572,
1.02... | [
33.38082144,
14.3574962,
46.13505446,
-0.40244311,
37.90059606,
11.47472376
] | matpes-20240214_1224337_0 | 0 | PBE | null | -4.129859 | [
1.2833461193,
0.3328348959,
0.27695877,
0.6564116114,
0.2874942209,
1.2190729193
] | [
8.750488,
9.635436,
14.749246,
14.677197,
14.609198,
14.578435
] | [
0.001079,
0.000088,
0.000181,
0.00004,
0.0001,
0.000255
] | {
"original_mp_id": "mp-1224337",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 42,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.595246,
0.502048,
-0.344023,
-0.228009,
-0.244358,
-0.280904
] | {
"partial_charges": [
0.725173,
0.957339,
-0.453475,
-0.473551,
-0.475923,
-0.279564
],
"bond_order_sums": [
3.743556,
2.577205,
4.231995,
3.626736,
3.666487,
4.311614
],
"spin_moments": [
0.001342,
0.000079,
0.000109,
0.000007,
0.000045,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:47.549789+00:00",
"license": null
} | 7 | [
"Mo",
"N",
"S"
] | 3 | {
"Mo": 2,
"S": 4,
"N": 1
} | {
"Mo": 2,
"S": 4,
"N": 1
} | Mo2S4N | AB2C4 | Mo-N-S | 138.604574 | 4.003213 | 19.800653 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.3659727393,
0,
0
],
[
1.5558790971,
2.7805862297,
0
],
[
2.0321726791,
-0.5322188967,
7.8302642828
... | -48.048219 | [
[
-0.10177322,
-0.7514187,
1.30070774
],
[
0.7042388,
0.24191071,
2.81474083
],
[
-0.04018035,
0.69410523,
-1.39098241
],
[
-0.16109447,
0.78870504,
-0.97609691
],
[
-0.13540123,
-0.41463487,
-0.85352987
],
[
0.17699002,
-0.4852... | [
-16.56935319,
-41.72329899,
1.77557128,
-10.27786966,
4.12459252,
6.82881817
] | matpes-20240214_1210552_1 | 0 | PBE | null | -4.593533 | [
1.5055990422,
2.9115698548,
1.5550654635,
1.2652162843,
0.9585242863,
1.2329562109,
0.5019395941
] | [
10.619829,
10.6486,
6.602301,
5.497738,
6.609152,
6.680817,
6.341563
] | [
-0.011401,
0.146158,
0.007636,
0.323427,
0.007893,
0.018833,
0.054349
] | {
"original_mp_id": "mp-1210552",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 272,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.791604,
0.771263,
-0.302527,
0.074483,
-0.312431,
-0.389251,
-0.633141
] | {
"partial_charges": [
0.763914,
0.707555,
-0.32296,
0.172985,
-0.321914,
-0.419753,
-0.579826
],
"bond_order_sums": [
4.458318,
4.706796,
2.618738,
2.521545,
2.656636,
3.14138,
3.659225
],
"spin_moments": [
-0.007804,
0.190376,
0.006699,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:35.271388+00:00",
"license": null
} | 32 | [
"Fe",
"K"
] | 2 | {
"K": 16,
"Fe": 16
} | {
"K": 1,
"Fe": 1
} | KFe | AB | Fe-K | 1,402.184973 | 1.798987 | 43.81828 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.6370618197,
0,
0
],
[
5.1679067445,
10.487943918,
0
],
[
4.5649612169,
6.0909448128,
9.8037932257
... | -127.459777 | [
[
0.05666607,
-0.17670017,
0.24222037
],
[
0.05949376,
-0.45051846,
-0.03255967
],
[
-0.01765651,
-0.12968838,
0.05827849
],
[
-0.0178416,
-0.0322584,
0.14879071
],
[
0.21178493,
-0.14454721,
-0.0135501
],
[
-0.29130131,
0.07636... | [
3.89932193,
10.27418292,
1.3273522,
-1.85068983,
1.51990374,
0.54872727
] | matpes-20240214_1097017_80 | 0 | PBE | null | -2.241066 | [
0.3051306297,
0.4555946909,
0.1432732028,
0.153289277,
0.2567690747,
0.3612790493,
0.1739424769,
0.2074180123,
0.3350311752,
0.2621039364,
0.4107817412,
0.445131515,
0.2660907452,
0.0269069509,
0.129071254,
0.3030183228,
1.3906451326,
1.8725004399,
1.3466774705,
1.0787763377,
... | [
8.611313,
8.509564,
8.763526,
8.405556,
8.712268,
8.451274,
8.659874,
8.606261,
8.574702,
8.515186,
8.55213,
8.690643,
8.487622,
8.578033,
8.654821,
8.527821,
14.185029,
14.26567,
14.305663,
14.145533,
14.791326,
14.100235,
14.739557,
14.542688,
14.833062,
14.300293... | [
0.001625,
-0.035283,
-0.01421,
-0.041952,
0.011789,
-0.034352,
-0.008093,
-0.00964,
-0.01574,
-0.012902,
-0.021664,
0.010935,
-0.047656,
-0.021872,
-0.019874,
-0.029661,
2.587481,
2.668586,
2.669244,
2.479185,
3.051146,
2.578339,
3.123702,
3.071529,
3.064793,
2.6422... | {
"original_mp_id": "mp-1097017",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 93,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.100693,
0.172548,
0.116252,
0.178253,
0.086683,
0.145645,
0.13493,
0.095813,
0.114784,
0.136745,
0.13977,
0.142415,
0.141078,
0.117648,
0.090247,
0.122729,
-0.121519,
-0.097827,
-0.116593,
-0.119902,
-0.14573,
-0.065188,
-0.161248,
-0.118046,
-0.176848,
-0.118969,... | {
"partial_charges": [
0.209408,
0.321068,
0.2547,
0.267875,
0.094909,
0.289184,
0.251048,
0.077114,
0.289506,
0.243985,
0.271644,
0.230774,
0.20374,
0.119178,
0.174756,
0.219406,
-0.083947,
-0.110306,
-0.158918,
-0.074405,
-0.430889,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.642483+00:00",
"license": null
} | 3 | [
"Au",
"Mn",
"Sb"
] | 3 | {
"Mn": 1,
"Sb": 1,
"Au": 1
} | {
"Mn": 1,
"Sb": 1,
"Au": 1
} | MnSbAu | ABC | Au-Mn-Sb | 55.943691 | 11.091236 | 18.647897 | {
"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": [
[
7.4348046367,
0,
0
],
[
2.7673354837,
2.4293488931,
0
],
[
0.7753304892,
-0.8085507918,
3.0973598632
... | -15.795936 | [
[
0.28214725,
-0.39091822,
0.32014057
],
[
0.00860967,
0.09899597,
0.13260266
],
[
-0.29075692,
0.29192226,
-0.45274323
]
] | [
60.50043102,
71.41982946,
45.58346531,
6.48483472,
-7.00715616,
-0.59842604
] | matpes-20240214_5944_5 | 0 | PBE | null | -3.01167 | [
0.5787176427,
0.1657039346,
0.6121557193
] | [
12.331354,
4.959838,
11.708809
] | [
3.775685,
-0.127437,
0.061084
] | {
"original_mp_id": "mp-5944",
"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"
} | [
-0.022521,
-0.171683,
0.194203
] | {
"partial_charges": [
0.169066,
-0.027095,
-0.141971
],
"bond_order_sums": [
3.115249,
3.897356,
3.520081
],
"spin_moments": [
3.648912,
-0.110572,
0.170995
],
"dipoles": [
[
-0.002227,
-0.004343,
0.008983
],
[
0.042027,
-0.047... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:23.549660+00:00",
"license": null
} | 4 | [
"Ag",
"B",
"Br"
] | 3 | {
"Ag": 2,
"B": 1,
"Br": 1
} | {
"Ag": 2,
"B": 1,
"Br": 1
} | Ag2BBr | ABC2 | Ag-B-Br | 82.4308 | 6.173354 | 20.6077 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0815008443,
0,
0
],
[
1.5028487264,
3.5081934961,
0
],
[
1.4338536234,
1.8525338867,
7.6250673959
... | -10.887806 | [
[
-0.07449596,
0.82137231,
-0.64799392
],
[
0.07996996,
0.11698676,
0.95477601
],
[
0.03031904,
-1.06590458,
-0.12261168
],
[
-0.03579304,
0.12754551,
-0.18417041
]
] | [
0.60613818,
33.23066212,
6.91417891,
-2.16799589,
4.77743712,
3.0623281
] | matpes-20240214_631581_7 | 0 | PBE | null | -2.493237 | [
1.0488556812,
0.9652348552,
1.0733617479,
0.2268650232
] | [
10.905431,
10.814428,
2.947772,
7.33237
] | [
0.000048,
0.000307,
0.000111,
0.005635
] | {
"original_mp_id": "mp-631581",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.496081,
0.422992,
-0.738172,
-0.180901
] | {
"partial_charges": [
0.36667,
0.321887,
-0.45855,
-0.230007
],
"bond_order_sums": [
3.124727,
2.867371,
3.708988,
1.636654
],
"spin_moments": [
0.000042,
0.000302,
0.000101,
0.005655
],
"dipoles": [
[
-0.010319,
0.017845,
-0.127267
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:29.816402+00:00",
"license": null
} | 16 | [
"Ce",
"Nb",
"O"
] | 3 | {
"Ce": 4,
"Nb": 4,
"O": 8
} | {
"Ce": 1,
"Nb": 1,
"O": 2
} | CeNbO2 | ABC2 | Ce-Nb-O | 233.285476 | 7.545742 | 14.580342 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9299063463,
0,
0
],
[
-0.0303112494,
6.7457455864,
0
],
[
0.5101469506,
-1.8412578408,
11.8033152207
... | -134.915863 | [
[
0.00206705,
-1.31826866,
0.89669414
],
[
0.30983436,
-0.11752028,
0.2652011
],
[
0.42188698,
-0.01120858,
-0.56241665
],
[
-0.40063411,
0.29463682,
0.08403422
],
[
0.13278591,
0.57662885,
-0.58375794
],
[
-0.10948531,
0.329886... | [
162.68643012,
76.80737347,
61.09401403,
46.39092026,
-10.68560706,
-0.87196266
] | matpes-20240214_1213786_1 | 0 | PBE | null | -6.665976 | [
1.5943327486,
0.4244289932,
0.7031548509,
0.5043612752,
0.8312077123,
0.8448329818,
2.0063243238,
2.3075069191,
0.4109472785,
0.4808407137,
0.6493117447,
0.1765578143,
0.3323008306,
0.3147651271,
0.7189820548,
0.8835580414
] | [
10.402055,
10.497471,
10.523159,
10.819094,
9.779605,
10.19798,
9.839911,
9.822704,
7.279837,
7.259088,
7.283867,
7.252684,
7.286815,
7.246509,
7.232032,
7.277189
] | [
0.742293,
0.74606,
1.024047,
0.762834,
0.045529,
-0.050608,
0.003849,
0.05602,
0.01281,
0.016197,
0.008268,
0.012786,
0.015232,
0.013228,
0.008678,
0.010885
] | {
"original_mp_id": "mp-1213786",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 990,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.923346,
0.852664,
0.793003,
0.55683,
0.775237,
0.716866,
0.774786,
0.707346,
-0.852728,
-0.779289,
-0.730832,
-0.784986,
-0.772188,
-0.68237,
-0.766149,
-0.731535
] | {
"partial_charges": [
1.326595,
1.096307,
1.106731,
0.801134,
0.578498,
0.437185,
0.586537,
0.565394,
-0.924951,
-0.883673,
-0.896339,
-0.704265,
-0.814188,
-0.741924,
-0.685501,
-0.84754
],
"bond_order_sums": [
3.644884,
3.836049,
3.484... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:13.772777+00:00",
"license": null
} | 4 | [
"Np",
"Sc"
] | 2 | {
"Np": 1,
"Sc": 3
} | {
"Np": 1,
"Sc": 3
} | NpSc3 | AB3 | Np-Sc | 92.38675 | 6.683869 | 23.096687 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.9851206216,
0,
0
],
[
-3.1153620762,
5.2261258467,
0
],
[
0.1513131006,
0.762639822,
2.9536356278
... | -29.404838 | [
[
-1.09936099,
0.13732139,
0.12865828
],
[
0.27447841,
-0.28977977,
-0.27603703
],
[
0.53934736,
0.62213758,
-0.22615882
],
[
0.28553521,
-0.4696792,
0.37353757
]
] | [
-15.15885885,
15.07277733,
-41.33579507,
-10.54808748,
-11.14811402,
11.57262556
] | matpes-20240214_1186393_29 | 0 | PBE | null | -3.928274 | [
1.115349588,
0.4852907938,
0.8538726808,
0.6645744678
] | null | null | {
"original_mp_id": "mp-1186393",
"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"
} | 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 14:42:08.515218+00:00",
"license": null
} | 38 | [
"Cu",
"O",
"P"
] | 3 | {
"Cu": 8,
"P": 6,
"O": 24
} | {
"Cu": 4,
"P": 3,
"O": 12
} | Cu4(PO4)3 | A3B4C12 | Cu-O-P | 478.204955 | 3.743974 | 12.584341 | {
"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": [
[
7.399676,
0,
0
],
[
-0.312959,
7.866495,
0
],
[
-3.544421,
-3.344794,
8.215237
]
],
"pbc"... | -235.03293 | [
[
0.18329981,
0.00953856,
0.06853105
],
[
0.15561785,
0.13719908,
0.09779704
],
[
-0.07524512,
-0.12240326,
0.05451001
],
[
-0.03340578,
0.03984287,
-0.16195552
],
[
0.03340578,
-0.03984287,
0.16195552
],
[
-0.15561785,
-0.13719... | [
-1.85015596,
-7.96704674,
0.01946402,
2.71075031,
-0.49630625,
2.92189781
] | mp-673151 | 0 | PBE | -1.417157 | -4.860114 | [
0.1959242437,
0.2293572842,
0.1536740945,
0.1700970043,
0.1700970043,
0.2293572842,
0.1536740945,
0.1959242437,
0.1532366754,
0.0626514704,
0.210374208,
0.210374208,
0.0626514704,
0.1532366754,
0.2163805119,
0.2541610718,
0.2122720422,
0.190100814,
0.1688735167,
0.1139728449,
... | [
15.78671,
15.739317,
15.760763,
15.775784,
15.775784,
15.739317,
15.760763,
15.78671,
1.325893,
1.339334,
1.327975,
1.327975,
1.339334,
1.325893,
7.316028,
7.376313,
7.32064,
7.301253,
7.308291,
7.352668,
7.339999,
7.308291,
7.301253,
7.299909,
7.299889,
7.316028,
... | [
0.080984,
0.587803,
0.579715,
0.593477,
0.593477,
0.587803,
0.579715,
0.080984,
0.004878,
0.000389,
0.006452,
0.006452,
0.000389,
0.004878,
0.110954,
0.057,
0.122203,
0.056547,
0.043036,
0.08719,
0.121939,
0.043036,
0.056547,
0.131166,
0.131165,
0.110954,
0.121939... | {
"original_mp_id": "mp-673151",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.799316,
0.818948,
0.791228,
0.783827,
0.783827,
0.818949,
0.791228,
0.799315,
0.411681,
0.390931,
0.414972,
0.414972,
0.390931,
0.411681,
-0.368448,
-0.360597,
-0.357354,
-0.383632,
-0.363692,
-0.380341,
-0.381745,
-0.363692,
-0.383632,
-0.331846,
-0.331846,
-0.36... | {
"partial_charges": [
1.134355,
1.18356,
1.164095,
1.153431,
1.15343,
1.18356,
1.164095,
1.134354,
1.583188,
1.530865,
1.601582,
1.601582,
1.530865,
1.583187,
-0.784749,
-0.735355,
-0.710827,
-0.816985,
-0.778473,
-0.861481,
-0.80495... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:17.683786+00:00",
"license": null
} | 5 | [
"Al",
"Au",
"O"
] | 3 | {
"Al": 1,
"Au": 1,
"O": 3
} | {
"Al": 1,
"Au": 1,
"O": 3
} | AlAuO3 | ABC3 | Al-Au-O | 60.685151 | 7.441317 | 12.13703 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9489102374,
0,
0
],
[
0.9502127442,
4.4308547287,
0
],
[
1.4908797035,
-0.6337360076,
4.6444401402
... | -25.114997 | [
[
0.33937477,
-0.06505649,
0.84625121
],
[
1.01874489,
0.79683141,
2.34226043
],
[
-0.02718263,
1.95532841,
-1.88270015
],
[
-0.5861641,
-2.41133874,
-1.40268761
],
[
-0.74477292,
-0.2757646,
0.09687613
]
] | [
23.69340765,
-4.90538361,
66.49855721,
140.59004918,
26.97594411,
-38.85310541
] | matpes-20240214_1183159_4 | 0 | PBE | null | -4.014551 | [
0.9140835256,
2.6756242952,
2.7145179943,
2.8505570337,
0.8000736226
] | [
0.563726,
10.091421,
7.009716,
6.988933,
7.346204
] | [
0.000008,
0.000045,
0.000169,
0.000151,
-0.000039
] | {
"original_mp_id": "mp-1183159",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 43,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.312113,
0.817742,
-0.379362,
-0.360594,
-0.389899
] | {
"partial_charges": [
1.607121,
0.848201,
-0.788228,
-0.701501,
-0.965593
],
"bond_order_sums": [
2.461751,
3.491192,
2.067233,
2.292872,
2.192271
],
"spin_moments": [
0.000045,
0.000076,
0.000145,
0.000107,
-0.000038
],
"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 14:40:47.683050+00:00",
"license": null
} | 4 | [
"Al",
"Ni",
"Os"
] | 3 | {
"Al": 2,
"Ni": 1,
"Os": 1
} | {
"Al": 2,
"Ni": 1,
"Os": 1
} | Al2NiOs | ABC2 | Al-Ni-Os | 52.314976 | 9.613974 | 13.078744 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.1588430291,
0,
0
],
[
1.4659470229,
2.6568252298,
0
],
[
0.071072297,
-0.3624339807,
3.1971566176
... | -25.87534 | [
[
0.39445839,
-0.29198273,
-0.36100383
],
[
0.24028043,
0.48166015,
0.27441017
],
[
0.0955832,
0.09666684,
0.10996446
],
[
-0.73032203,
-0.28634425,
-0.0233708
]
] | [
120.97865928,
36.49883391,
-33.1329751,
138.18562081,
-9.86884379,
-69.21924864
] | matpes-20240214_1183155_1 | 0 | PBE | null | -5.568738 | [
0.6092414147,
0.6041788862,
0.174850818,
0.7847990133
] | [
1.200316,
1.153073,
17.148608,
16.498003
] | [
0.000014,
0.000015,
-0.000152,
-0.000038
] | {
"original_mp_id": "mp-1183155",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 31,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.473519,
-0.498616,
0.439105,
0.533029
] | {
"partial_charges": [
0.851958,
0.8712,
-0.652744,
-1.070413
],
"bond_order_sums": [
3.095874,
3.117873,
3.680001,
5.493805
],
"spin_moments": [
0.000002,
0.000004,
-0.000163,
-0.000004
],
"dipoles": [
[
0.051936,
-0.024269,
-0.003598
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.670364+00:00",
"license": null
} | 32 | [
"F",
"N",
"O",
"P"
] | 4 | {
"P": 4,
"N": 8,
"O": 16,
"F": 4
} | {
"P": 1,
"N": 2,
"O": 4,
"F": 1
} | PN2O4F | ABC2D4 | F-N-O-P | 629.800865 | 1.497417 | 19.681277 | {
"crystal_system": "Monoclinic",
"symbol": "P2_1/c",
"number": 14,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.94632,
0,
0
],
[
0,
6.697839,
0
],
[
0,
2.623698,
10.510518
]
],
"pbc": [
true,
... | -196.006394 | [
[
0.06394544,
-0.0538341,
0.09944847
],
[
0.06394544,
0.0538341,
-0.09944847
],
[
-0.06394544,
0.0538341,
-0.09944847
],
[
-0.06394544,
-0.0538341,
0.09944847
],
[
-0.02625844,
0.04047272,
-0.11780233
],
[
-0.02625844,
-0.040472... | [
-2.06456927,
-0.34094639,
-0.01349903,
1.17226715,
0,
0
] | mp-1179831 | 0 | PBE | -0.66005 | -4.279714 | [
0.1299120002,
0.1299120002,
0.1299120002,
0.1299120002,
0.1272986084,
0.1272986084,
0.1272986084,
0.1272986084,
0.1574099101,
0.1574099101,
0.1574099101,
0.1574099101,
0.0561943054,
0.0561943054,
0.0561943054,
0.0561943054,
0.0782357555,
0.0782357555,
0.0782357555,
0.0782357555... | [
1.67106,
1.67106,
1.67106,
1.67106,
4.513809,
4.513809,
4.513809,
4.513809,
4.338936,
4.338936,
4.338936,
4.338936,
7.324441,
7.324441,
7.324441,
7.324441,
6.565853,
6.565853,
6.565853,
6.565853,
7.349696,
7.349696,
7.349696,
7.349696,
6.449776,
6.449776,
6.449736... | [
0.064883,
0.064883,
0.064883,
0.064883,
0.865627,
0.865627,
0.865627,
0.865627,
0.498041,
0.498041,
0.498041,
0.498041,
0.035761,
0.035761,
0.035761,
0.035761,
0.239026,
0.239026,
0.239026,
0.239026,
0.041098,
0.041098,
0.041098,
0.041098,
0.239516,
0.239516,
0.23... | {
"original_mp_id": "mp-1179831",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.457164,
0.457164,
0.457164,
0.457164,
0.018704,
0.018704,
0.018704,
0.018704,
0.077397,
0.077397,
0.077397,
0.077397,
-0.309364,
-0.309364,
-0.309364,
-0.309364,
0.051992,
0.051992,
0.051992,
0.051992,
-0.319971,
-0.319971,
-0.319971,
-0.319971,
0.108271,
0.108271... | {
"partial_charges": [
1.272307,
1.272307,
1.272307,
1.272307,
0.122053,
0.122053,
0.122053,
0.122053,
0.187891,
0.187891,
0.187891,
0.187891,
-0.647729,
-0.647729,
-0.647729,
-0.647729,
-0.082077,
-0.082077,
-0.082077,
-0.082077,
-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 14:40:30.002729+00:00",
"license": null
} | 3 | [
"Ga",
"Ni",
"V"
] | 3 | {
"V": 1,
"Ga": 1,
"Ni": 1
} | {
"V": 1,
"Ga": 1,
"Ni": 1
} | VGaNi | ABC | Ga-Ni-V | 51.944533 | 5.733631 | 17.314844 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.4687889378,
0,
0
],
[
0.3217117992,
4.3547662607,
0
],
[
0.3899401737,
1.2742732745,
4.8316007166
... | -16.075241 | [
[
0.05925687,
0.37923796,
1.3017023
],
[
-0.48512927,
-0.10198061,
-1.14825599
],
[
0.4258724,
-0.27725735,
-0.15344631
]
] | [
26.6862787,
-18.76822376,
-14.34946669,
8.0750271,
-9.04975081,
14.94491599
] | matpes-20240214_961690_17 | 0 | PBE | null | -3.993415 | [
1.3571152069,
1.2506967146,
0.5308339752
] | [
10.434972,
13.065323,
16.499705
] | [
0.000477,
0.000012,
0.000368
] | {
"original_mp_id": "mp-961690",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 408,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.27878,
-0.257727,
-0.021052
] | {
"partial_charges": [
0.296708,
0.013448,
-0.310155
],
"bond_order_sums": [
3.956832,
3.384354,
3.62677
],
"spin_moments": [
0.000499,
0.000029,
0.000329
],
"dipoles": [
[
0.002602,
-0.000313,
0.019547
],
[
-0.003026,
-0.065228... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:32.007168+00:00",
"license": null
} | 6 | [
"La",
"Mn",
"O",
"P"
] | 4 | {
"La": 2,
"Mn": 1,
"P": 2,
"O": 1
} | {
"La": 2,
"Mn": 1,
"P": 2,
"O": 1
} | La2MnP2O | ABC2D2 | La-Mn-O-P | 670.234419 | 1.01752 | 111.705736 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.1671925735,
0,
0
],
[
-1.0565517874,
29.4700692388,
0
],
[
2.2585836939,
1.0995621454,
5.4576037409
... | -41.391215 | [
[
0.02138316,
-0.44383981,
0.83223356
],
[
0.11439329,
-0.37604247,
-0.91944659
],
[
-0.59511393,
-0.72570858,
0.36135578
],
[
0.36482597,
0.55549717,
0.02111634
],
[
-0.0407326,
0.39928998,
-1.14114299
],
[
0.13524411,
0.590803... | [
5.2346392,
-1.94703066,
-0.35366049,
5.3557433,
-1.81257127,
-2.00197012
] | matpes-20240214_1206579_7 | 0 | PBE | null | -4.944683 | [
0.9434318814,
0.999937896,
1.0056796371,
0.6649217955,
1.209668945,
1.0406053979
] | [
9.443044,
9.216324,
12.572373,
6.276912,
6.21653,
7.274818
] | [
0.08904,
0.055393,
3.471792,
0.045386,
-0.00017,
0.006718
] | {
"original_mp_id": "mp-1206579",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 680,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.744012,
1.120054,
0.263891,
-0.61773,
-0.580618,
-0.929609
] | {
"partial_charges": [
1.232422,
1.576165,
0.254337,
-0.985174,
-1.078307,
-0.999443
],
"bond_order_sums": [
2.923367,
2.651402,
3.664637,
3.620418,
3.042431,
2.062086
],
"spin_moments": [
0.097862,
0.06462,
3.510999,
0.017852,
-0.023219,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:51.603173+00:00",
"license": null
} | 2 | [
"Ga",
"N"
] | 2 | {
"Ga": 1,
"N": 1
} | {
"Ga": 1,
"N": 1
} | GaN | AB | Ga-N | 21.829709 | 6.369139 | 10.914854 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1565374001,
0,
0
],
[
-0.7301895962,
5.309724896,
0
],
[
-1.3772432829,
3.2233170938,
1.3024617561
... | -10.237044 | [
[
0.04238821,
0.2049485,
0.73833998
],
[
-0.04238821,
-0.2049485,
-0.73833998
]
] | [
-14.38449539,
204.05203321,
5.9561016,
-387.35885851,
-70.5219523,
228.63736533
] | matpes-20240214_2853_21 | 0 | PBE | null | -3.456472 | [
0.7674285466,
0.7674285466
] | [
11.573961,
6.426039
] | [
-0.000004,
0.000026
] | {
"original_mp_id": "mp-2853",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 134,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.49152,
-0.49152
] | {
"partial_charges": [
1.0337,
-1.0337
],
"bond_order_sums": [
3.03859,
2.858598
],
"spin_moments": [
-0.000002,
0.000025
],
"dipoles": [
[
0.027876,
-0.030527,
-0.002919
],
[
0.032142,
0.004344,
-0.004114
]
],
"rsquared_momen... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:24.366845+00:00",
"license": null
} | 4 | [
"Al",
"Bi"
] | 2 | {
"Al": 1,
"Bi": 3
} | {
"Al": 1,
"Bi": 3
} | AlBi3 | AB3 | Al-Bi | 143.520931 | 7.565895 | 35.880233 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.5386084314,
0,
0
],
[
0.7643823204,
3.7909065888,
0
],
[
-1.1038661258,
0.9255349776,
5.7901102214
... | -13.652896 | [
[
0.8799477,
-0.30360875,
-0.24954665
],
[
-0.44823206,
-0.35662009,
-0.26320341
],
[
-0.51674503,
0.51841046,
0.46190303
],
[
0.08502938,
0.14181837,
0.05084702
]
] | [
23.24152156,
-15.97977607,
58.1004145,
7.33353774,
3.19749764,
-9.64774542
] | matpes-20240214_1183170_5 | 0 | PBE | null | -2.365574 | [
0.9637218262,
0.630369656,
0.8655225244,
0.1729967196
] | [
2.177637,
5.254402,
5.167007,
5.400954
] | [
-0.000019,
-0.000097,
0.000032,
-0.00021
] | {
"original_mp_id": "mp-1183170",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 23,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.186588,
0.049455,
0.055552,
0.081581
] | {
"partial_charges": [
0.077428,
-0.048325,
0.018913,
-0.048016
],
"bond_order_sums": [
3.096624,
3.137382,
3.146491,
3.036447
],
"spin_moments": [
0.000053,
-0.000135,
-0.000007,
-0.000205
],
"dipoles": [
[
0.102702,
-0.006711,
-0.0851... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:30.898939+00:00",
"license": null
} | 24 | [
"Al",
"C",
"Li",
"O",
"P"
] | 5 | {
"Li": 4,
"Al": 2,
"P": 2,
"C": 2,
"O": 14
} | {
"Li": 2,
"Al": 1,
"P": 1,
"C": 1,
"O": 7
} | Li2AlPCO7 | ABCD2E7 | Al-C-Li-O-P | 259.562444 | 2.505804 | 10.815102 | {
"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": [
[
6.191535,
0,
0
],
[
0,
5.019407,
0
],
[
0,
0.547077,
8.352012
]
],
"pbc": [
true,
... | -168.011951 | [
[
-0.00921704,
0.03072503,
0.01823842
],
[
0.00921704,
0.03072503,
0.01823842
],
[
-0.00921704,
-0.03072503,
-0.01823842
],
[
0.00921704,
-0.03072503,
-0.01823842
],
[
0,
0.00748986,
-0.04886619
],
[
0,
-0.00748986,
0.048866... | [
-3.1372046,
-5.28836933,
-6.65491667,
-0.2503109,
0,
0
] | mp-767214 | 5.7214 | PBE | -2.26266 | -5.768015 | [
0.0369001526,
0.0369001526,
0.0369001526,
0.0369001526,
0.0494368539,
0.0494368539,
0.0681481829,
0.0681481829,
0.2613777689,
0.2613777689,
0.2490486668,
0.0730532654,
0.0317830402,
0.0855359935,
0.0855359935,
0.0386057718,
0.089290608,
0.089290608,
0.0386057718,
0.0855359935,
... | [
2.086509,
2.086509,
2.086509,
2.086509,
0.505568,
0.505568,
1.277166,
1.277166,
1.838077,
1.838077,
7.282383,
7.317515,
7.311934,
7.567455,
7.567449,
7.587656,
7.571781,
7.571781,
7.587656,
7.567455,
7.567449,
7.311934,
7.317515,
7.282383
] | [
0,
0,
0,
0,
-0.000001,
-0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-767214",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.544341,
0.544342,
0.544342,
0.544342,
0.348104,
0.348104,
0.529824,
0.529823,
0.354786,
0.354786,
-0.422313,
-0.337355,
-0.334882,
-0.304909,
-0.304909,
-0.34172,
-0.275309,
-0.275309,
-0.34172,
-0.304909,
-0.304909,
-0.334882,
-0.337355,
-0.422313
] | {
"partial_charges": [
0.860497,
0.860497,
0.860498,
0.860498,
1.695732,
1.695732,
1.693414,
1.693414,
0.930943,
0.930943,
-0.753787,
-0.787601,
-0.810442,
-0.917057,
-0.917057,
-0.972907,
-0.882233,
-0.882233,
-0.972907,
-0.917057,
-... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:41.783677+00:00",
"license": null
} | 6 | [
"Co",
"Fe",
"U"
] | 3 | {
"U": 2,
"Fe": 2,
"Co": 2
} | {
"U": 1,
"Fe": 1,
"Co": 1
} | UFeCo | ABC | Co-Fe-U | 86.681397 | 13.517317 | 14.446899 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.56317404,
0,
0
],
[
-0.883587101,
5.0973534934,
0
],
[
0.1335219221,
0.2723620681,
6.6344214063
... | -50.243001 | [
[
-0.2886326,
0.70569864,
0.65452984
],
[
0.68125251,
0.34223992,
-0.6047507
],
[
-0.24938451,
-0.08130868,
-0.4127065
],
[
0.81167663,
-0.12206476,
-0.49515168
],
[
-0.59004034,
-0.64536468,
1.07176711
],
[
-0.36487168,
-0.1992... | [
176.14829847,
-46.73135426,
55.69739971,
-49.44012796,
52.65312757,
29.50115744
] | matpes-20240214_1216650_3 | 0 | PBE | null | -5.168403 | [
1.0048525562,
0.9731169274,
0.4890096016,
0.9585895595,
1.3832309681,
0.4674128252
] | [
13.699815,
13.618867,
14.065515,
14.019397,
9.307913,
9.288495
] | [
-1.372554,
-1.274856,
1.680411,
2.000136,
0.602427,
0.616417
] | {
"original_mp_id": "mp-1216650",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 797,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.003216,
0.010045,
-0.026335,
0.00702,
-0.014517,
0.02057
] | {
"partial_charges": [
0.29218,
0.352392,
-0.123459,
-0.118414,
-0.181291,
-0.221407
],
"bond_order_sums": [
7.017942,
6.873096,
4.005417,
4.029035,
3.987734,
3.837782
],
"spin_moments": [
-1.39438,
-1.319286,
1.421266,
1.678236,
0.920918,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:55.663374+00:00",
"license": null
} | 3 | [
"S",
"W"
] | 2 | {
"W": 1,
"S": 2
} | {
"W": 1,
"S": 2
} | WS2 | AB2 | S-W | 60.646769 | 6.789543 | 20.21559 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.4307563751,
0,
0
],
[
-0.9027855484,
2.8156530727,
0
],
[
2.6627147075,
-0.0637411851,
3.3493957614
... | -21.402337 | [
[
1.15687255,
-0.17513558,
-0.71110324
],
[
-0.69623116,
-0.49089398,
0.35219313
],
[
-0.46064139,
0.66602956,
0.35891011
]
] | [
12.11255779,
16.24536603,
-73.97008923,
-40.90924414,
41.65463935,
-78.59506558
] | matpes-20240214_9813_26 | 0.0989 | PBE | null | -5.016497 | [
1.3691947949,
0.921821419,
0.8857778119
] | [
12.701077,
6.585937,
6.712986
] | [
0.000086,
0.000006,
0.000001
] | {
"original_mp_id": "mp-9813",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 25,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.746161,
-0.330045,
-0.416116
] | {
"partial_charges": [
0.741081,
-0.319598,
-0.421482
],
"bond_order_sums": [
4.997544,
2.758795,
3.482777
],
"spin_moments": [
0.000025,
0.000046,
0.000022
],
"dipoles": [
[
-0.072211,
-0.043521,
0.059045
],
[
0.189883,
0.03795... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.514580+00:00",
"license": null
} | 28 | [
"Cr",
"Rb",
"S"
] | 3 | {
"Rb": 4,
"Cr": 8,
"S": 16
} | {
"Rb": 1,
"Cr": 2,
"S": 4
} | Rb(CrS2)2 | AB2C4 | Cr-Rb-S | 551.411762 | 3.827169 | 19.693277 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.588284,
0,
0
],
[
0,
11.739988,
0
],
[
0,
0,
13.089455
]
],
"pbc": [
true,
... | -166.247285 | [
[
0,
-0.06190033,
-0.05852906
],
[
0,
0.06190033,
0.05852906
],
[
0,
0.06190033,
-0.05852906
],
[
0,
-0.06190033,
0.05852906
],
[
0,
0.07548966,
-0.04882149
],
[
0,
-0.07548966,
0.04882149
],
[
0,
-0.07548966,
... | [
-1.8612235,
-1.31346337,
-2.90571058,
0,
0,
0
] | mp-1238882 | 0 | PBE | -0.740756 | -3.849114 | [
0.0851897982,
0.0851897982,
0.0851897982,
0.0851897982,
0.089901205,
0.089901205,
0.089901205,
0.089901205,
0.0170175787,
0.0170175787,
0.0170175787,
0.0170175787,
0.0283716632,
0.0283716632,
0.0283716632,
0.0283716632,
0.0822597776,
0.0822597776,
0.0822597776,
0.0822597776,
... | [
8.225481,
8.225481,
8.225481,
8.225481,
10.724596,
10.724596,
10.724596,
10.724596,
10.727835,
10.727835,
10.727835,
10.727835,
6.872526,
6.872526,
6.872526,
6.872526,
6.779946,
6.779946,
6.779946,
6.779946,
6.774113,
6.774113,
6.774113,
6.774113,
6.895504,
6.895504... | [
-0.003697,
-0.003697,
-0.003697,
-0.003697,
2.686043,
2.686043,
2.686043,
2.686043,
2.70484,
2.70484,
2.70484,
2.70484,
-0.087388,
-0.087388,
-0.087388,
-0.087388,
-0.09713,
-0.09713,
-0.09713,
-0.09713,
-0.121347,
-0.121347,
-0.121347,
-0.121347,
-0.082823,
-0.0828... | {
"original_mp_id": "mp-1238882",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.716368,
0.716368,
0.716368,
0.716368,
0.623072,
0.623072,
0.623072,
0.623072,
0.625656,
0.625656,
0.625656,
0.625656,
-0.492885,
-0.492885,
-0.492885,
-0.492885,
-0.512898,
-0.512899,
-0.512898,
-0.512899,
-0.495862,
-0.495862,
-0.495862,
-0.495862,
-0.463451,
-0.... | {
"partial_charges": [
0.85455,
0.85455,
0.85455,
0.85455,
1.163131,
1.163131,
1.163131,
1.163131,
1.156206,
1.156206,
1.156206,
1.156206,
-0.838946,
-0.838946,
-0.838946,
-0.838946,
-0.747153,
-0.747154,
-0.747153,
-0.747154,
-0.7432... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:03.026613+00:00",
"license": null
} | 2 | [
"Al",
"P"
] | 2 | {
"Al": 1,
"P": 1
} | {
"Al": 1,
"P": 1
} | AlP | AB | Al-P | 36.585129 | 2.630496 | 18.292565 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.563524503,
0,
0
],
[
-0.4351296016,
3.4864670507,
0
],
[
1.051565884,
0.6970216911,
2.9446879305
... | -9.098235 | [
[
0.44850645,
-0.27896857,
0.49127779
],
[
-0.44850645,
0.27896857,
-0.49127779
]
] | [
-10.35775836,
-57.5044754,
-43.30484423,
-5.49033021,
23.20091912,
8.58491717
] | matpes-20240214_1550_6 | 0 | PBE | null | -3.497155 | [
0.7213427519,
0.7213427519
] | [
1.265934,
6.734065
] | [
-0.000123,
0.000239
] | {
"original_mp_id": "mp-1550",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 15,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.146153,
-0.146153
] | {
"partial_charges": [
0.801797,
-0.801797
],
"bond_order_sums": [
2.874049,
3.378062
],
"spin_moments": [
-0.000076,
0.000192
],
"dipoles": [
[
-0.010668,
0.014484,
-0.017037
],
[
0.09514,
-0.01598,
0.00883
]
],
"rsquared_mom... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:48.048819+00:00",
"license": null
} | 4 | [
"Np",
"Pa"
] | 2 | {
"Np": 1,
"Pa": 3
} | {
"Np": 1,
"Pa": 3
} | NpPa3 | AB3 | Np-Pa | 86.882245 | 17.776705 | 21.720561 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.0267312881,
0,
0
],
[
2.596901688,
5.454154823,
0
],
[
-1.4273171392,
1.6691218352,
2.6431495894
... | -39.346608 | [
[
-0.22647737,
0.76255723,
-1.33841913
],
[
0.80562141,
-0.36231965,
0.75642194
],
[
-0.5144897,
0.05302887,
-1.23949417
],
[
-0.06465434,
-0.45326644,
1.82149135
]
] | [
48.82468827,
118.51404154,
220.68111727,
-77.87853073,
51.46220928,
23.84360927
] | matpes-20240214_973994_32 | 0 | PBE | null | -6.486676 | [
1.5569686239,
1.1629598172,
1.3430776262,
1.8781537177
] | [
15.348301,
12.925599,
12.916362,
12.809737
] | [
-0.3203,
-0.018744,
-0.008082,
-0.015361
] | {
"original_mp_id": "mp-973994",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 5,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.008071,
-0.009615,
-0.003397,
0.021082
] | {
"partial_charges": [
-0.163461,
0.043719,
0.04699,
0.072753
],
"bond_order_sums": [
7.206823,
6.355453,
6.314677,
6.266665
],
"spin_moments": [
-0.327109,
-0.015399,
-0.007181,
-0.012798
],
"dipoles": [
[
-0.006229,
0.037845,
-0.27032... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.395086+00:00",
"license": null
} | 8 | [
"Mg",
"Rb",
"W"
] | 3 | {
"Rb": 1,
"Mg": 6,
"W": 1
} | {
"Rb": 1,
"Mg": 6,
"W": 1
} | RbMg6W | ABC6 | Mg-Rb-W | 340.230991 | 2.026131 | 42.528874 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7136047419,
0,
0
],
[
-0.2323029957,
4.6131382243,
0
],
[
0.7355661166,
-0.1787614423,
15.6467535062
... | -18.217956 | [
[
0.01295425,
-0.00383626,
-0.10926804
],
[
-0.18829025,
-0.01111477,
0.10687645
],
[
0.15214094,
0.15450209,
-0.79188507
],
[
0.12817618,
-0.09455713,
0.42118509
],
[
-0.67277634,
-0.13306653,
0.02532087
],
[
0.19116088,
0.0763... | [
1.14161815,
6.30271318,
3.42972115,
-2.16290639,
0.98033942,
3.21397081
] | matpes-20240214_1017202_1 | 0 | PBE | null | -1.678166 | [
0.1101001092,
0.2167932931,
0.8210357639,
0.45029664,
0.6862768039,
0.2357112285,
0.3830473048,
0.2711714996
] | [
8.723467,
7.106562,
6.869042,
7.126974,
6.898861,
7.677721,
6.777979,
19.819393
] | [
0.013855,
-0.002869,
0.016336,
0.000128,
0.02711,
0.174224,
-0.003426,
0.98544
] | {
"original_mp_id": "mp-1017202",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 199,
"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 14:42:03.728034+00:00",
"license": null
} | 5 | [
"Cd",
"O",
"Rb"
] | 3 | {
"Rb": 1,
"Cd": 1,
"O": 3
} | {
"Rb": 1,
"Cd": 1,
"O": 3
} | RbCdO3 | ABC3 | Cd-O-Rb | 89.057536 | 4.584546 | 17.811507 | {
"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": [
[
4.465707,
0,
0
],
[
0,
4.465707,
0
],
[
0,
0,
4.465707
]
],
"pbc": [
true,
tr... | -18.110865 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-2.96252842,
-3.07116785,
-2.48908565,
0,
0,
0
] | mp-975380 | 0 | PBE | -0.313654 | -2.658891 | [
0,
0,
0,
0,
0
] | [
8.152423,
10.770547,
6.692156,
6.692443,
6.692431
] | [
-0.01314,
0.099633,
0.971378,
0.971037,
0.971075
] | {
"original_mp_id": "mp-975380",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.668998,
0.712423,
-0.460422,
-0.460487,
-0.460512
] | {
"partial_charges": [
0.837613,
1.071411,
-0.636132,
-0.636467,
-0.636425
],
"bond_order_sums": [
0.862674,
2.824131,
1.341365,
1.341549,
1.341502
],
"spin_moments": [
-0.01551,
0.342542,
0.891028,
0.890968,
0.890955
],
"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 14:41:15.496363+00:00",
"license": null
} | 6 | [
"Al",
"Cu",
"La"
] | 3 | {
"La": 1,
"Al": 1,
"Cu": 4
} | {
"La": 1,
"Al": 1,
"Cu": 4
} | LaAlCu4 | ABC4 | Al-Cu-La | 97.021616 | 7.189576 | 16.170269 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmmm",
"number": 65,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.63145125,
-4.42999386,
0
],
[
2.63145125,
4.42999386,
0
],
[
0,
0,
4.16140569
]
],
"pbc... | -25.319611 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.02282558,
0
],
[
0,
-0.02282558,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
24.76215303,
27.76116934,
26.1267588,
0,
0,
0
] | mp-1222898 | 0 | PBE | -0.289247 | -3.920852 | [
0,
0,
0.02282558,
0.02282558,
0,
0
] | [
9.679206,
2.037736,
17.60114,
17.602087,
17.539854,
17.539977
] | [
0,
-0.000002,
0.000002,
0.000002,
0.000003,
0.000003
] | {
"original_mp_id": "mp-1222898",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.168739,
-0.785533,
0.152391,
0.152391,
0.156006,
0.156005
] | {
"partial_charges": [
0.860024,
0.245069,
-0.292453,
-0.292453,
-0.260093,
-0.260094
],
"bond_order_sums": [
3.107156,
3.310727,
3.149829,
3.149829,
3.096926,
3.096926
],
"spin_moments": [
0.000021,
-0.000003,
-0.000003,
-0.000003,
-0.000001... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:45.688462+00:00",
"license": null
} | 4 | [
"Ag",
"Hg",
"La"
] | 3 | {
"La": 1,
"Ag": 2,
"Hg": 1
} | {
"La": 1,
"Ag": 2,
"Hg": 1
} | LaAg2Hg | ABC2 | Ag-Hg-La | 119.061275 | 7.743779 | 29.765319 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.3278507603,
0,
0
],
[
1.5928411399,
20.8185305766,
0
],
[
2.0580125459,
9.7480623872,
0.9037831282
... | -9.587855 | [
[
0.38243361,
0.11735284,
-0.2242312
],
[
-0.34348453,
0.06148966,
0.00595234
],
[
-0.10535099,
-0.52714956,
-0.19138095
],
[
0.06640191,
0.34830706,
0.40965981
]
] | [
18.56931788,
-9.8525927,
-9.80285614,
-6.25266279,
16.6194159,
25.86492584
] | matpes-20240214_1096410_19 | 0 | PBE | null | -2.138144 | [
0.4585921785,
0.3489957464,
0.5706243578,
0.541800869
] | [
9.96522,
11.572737,
11.359151,
12.102892
] | [
0.160305,
0.017242,
0.012105,
0.005164
] | {
"original_mp_id": "mp-1096410",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 857,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.082798,
-0.049763,
-0.033919,
0.000885
] | {
"partial_charges": [
0.552841,
-0.358556,
-0.281486,
0.0872
],
"bond_order_sums": [
3.157182,
2.505857,
2.939364,
2.911657
],
"spin_moments": [
0.168438,
0.013206,
0.00972,
0.003452
],
"dipoles": [
[
0.007208,
-0.051374,
-0.040867
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:08.400581+00:00",
"license": null
} | 3 | [
"O",
"Zn"
] | 2 | {
"Zn": 1,
"O": 2
} | {
"Zn": 1,
"O": 2
} | ZnO2 | AB2 | O-Zn | 34.000493 | 4.757268 | 11.333498 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5823891073,
0,
0
],
[
-0.8431757165,
3.8784723837,
0
],
[
0.4307718756,
2.2349943912,
2.4471002237
... | -11.647001 | [
[
0.86754154,
0.60941939,
-0.28252886
],
[
0.21311619,
-0.35374348,
-0.44191475
],
[
-1.08065773,
-0.25567591,
0.72444361
]
] | [
2.9862892,
31.24220428,
-75.75464315,
19.08192748,
86.77807078,
78.71815334
] | matpes-20240214_1094003_26 | 0 | PBE | null | -2.847401 | [
1.0971977366,
0.604848416,
1.3258996359
] | [
10.679826,
6.657169,
6.663005
] | [
0.000136,
-0.000001,
0.00002
] | {
"original_mp_id": "mp-1094003",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 24,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.646062,
-0.325485,
-0.320577
] | {
"partial_charges": [
0.950268,
-0.497516,
-0.452752
],
"bond_order_sums": [
2.145386,
2.00312,
2.250189
],
"spin_moments": [
0.000086,
0.000025,
0.000045
],
"dipoles": [
[
0.000348,
0.029175,
0.016624
],
[
-0.113023,
0.044904,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:21.495284+00:00",
"license": null
} | 3 | [
"B",
"Ba",
"Ta"
] | 3 | {
"Ba": 1,
"Ta": 1,
"B": 1
} | {
"Ba": 1,
"Ta": 1,
"B": 1
} | BaTaB | ABC | B-Ba-Ta | 67.560921 | 8.088403 | 22.520307 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.045883395,
0,
0
],
[
-0.4367161339,
7.3880271091,
0
],
[
0.2017983712,
3.2006442172,
3.0022980951
... | -18.348891 | [
[
-0.52211367,
-0.72337446,
0.03277944
],
[
0.15717147,
0.67335678,
1.11217311
],
[
0.3649422,
0.05001768,
-1.14495255
]
] | [
18.48223461,
-15.56858244,
23.6264944,
-122.92576044,
-8.94215486,
14.69819091
] | matpes-20240214_631570_29 | 0 | PBE | null | -4.377335 | [
0.8927193207,
1.3095958349,
1.2027472384
] | [
9.217084,
10.623465,
4.159451
] | [
0.000401,
0.002733,
0.000066
] | {
"original_mp_id": "mp-631570",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 228,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.449684,
0.500861,
-0.950546
] | {
"partial_charges": [
0.709934,
0.070981,
-0.780915
],
"bond_order_sums": [
3.199077,
4.662424,
3.599335
],
"spin_moments": [
0.000386,
0.002892,
-0.000077
],
"dipoles": [
[
0.01311,
0.044436,
0.004656
],
[
0.117055,
0.041924,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:07.680929+00:00",
"license": null
} | 36 | [
"Ge",
"N",
"Sr"
] | 3 | {
"Sr": 2,
"Ge": 14,
"N": 20
} | {
"Sr": 1,
"Ge": 7,
"N": 10
} | SrGe7N10 | AB7C10 | Ge-N-Sr | 513.894086 | 4.757533 | 14.274836 | {
"crystal_system": "Monoclinic",
"symbol": "Pc",
"number": 7,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.264563,
0,
0.024803
],
[
0,
7.166738,
0
],
[
-2.765556,
0,
9.861136
]
],
"pbc": [
... | -237.964816 | [
[
0.00072234,
0.03753616,
0.01586771
],
[
0.00072234,
-0.03753616,
0.01586771
],
[
-0.03648521,
-0.00852907,
-0.01327073
],
[
-0.03648521,
0.00852907,
-0.01327073
],
[
0.03585376,
-0.01789352,
-0.00052028
],
[
0.03585376,
0.0178... | [
10.90633046,
10.82061426,
10.3735201,
0,
0.02052128,
0
] | mp-1247194 | 2.1419 | PBE | -0.133652 | -4.569105 | [
0.0407586715,
0.0407586715,
0.0397495643,
0.0397495643,
0.0400741919,
0.0400741919,
0.0242664281,
0.0242664281,
0.0111103502,
0.0111103502,
0.0311834709,
0.0311834709,
0.0075129153,
0.0075129153,
0.0191155882,
0.0191155882,
0.0745948544,
0.0745948544,
0.0392135242,
0.0392135242... | [
8.392222,
8.392222,
12.030923,
12.030923,
12.012732,
12.012732,
11.977003,
11.977003,
11.954921,
11.954921,
11.992683,
11.992683,
11.960335,
11.960335,
11.946566,
11.946566,
6.583906,
6.583906,
6.600136,
6.600136,
6.530647,
6.530647,
6.56227,
6.56227,
6.563907,
6.56... | [
0,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0,
0,
0,
0,
-0.000001,
-0.000001,
0,
0,
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0,
0.000001,
0.000001,
0.000001,
0.000001,
0,
0
] | {
"original_mp_id": "mp-1247194",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.964549,
0.964549,
0.593231,
0.593231,
0.614337,
0.614337,
0.603151,
0.603151,
0.627825,
0.627825,
0.606197,
0.606197,
0.637804,
0.637804,
0.650737,
0.650737,
-0.59591,
-0.59591,
-0.555605,
-0.555605,
-0.484527,
-0.484527,
-0.642767,
-0.642767,
-0.500405,
-0.500405... | {
"partial_charges": [
1.41464,
1.41464,
1.336332,
1.336332,
1.381602,
1.381602,
1.391556,
1.391556,
1.395772,
1.395772,
1.386691,
1.386691,
1.377676,
1.377676,
1.398689,
1.398689,
-1.232932,
-1.232932,
-1.115547,
-1.115547,
-1.04692,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.402281+00:00",
"license": null
} | 4 | [
"Ni",
"Sn",
"U"
] | 3 | {
"U": 1,
"Ni": 2,
"Sn": 1
} | {
"U": 1,
"Ni": 2,
"Sn": 1
} | UNi2Sn | ABC2 | Ni-Sn-U | 85.414253 | 9.217481 | 21.353563 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0302046789,
0,
0
],
[
1.508825863,
4.9399096549,
0
],
[
-2.0306150724,
2.0884394909,
3.4373652841
... | -23.877295 | [
[
-0.41493212,
0.99880624,
0.5136028
],
[
0.02687493,
-0.0736198,
0.44515665
],
[
-0.22022154,
0.12002736,
-0.37450341
],
[
0.60827873,
-1.0452138,
-0.58425603
]
] | [
-95.56399221,
22.2955497,
-40.1500643,
-29.18993803,
33.7196726,
33.83000597
] | matpes-20240214_672374_18 | 0 | PBE | null | -4.496275 | [
1.1973180051,
0.4520028538,
0.4507292956,
1.3430673884
] | [
12.872774,
16.367011,
16.526604,
14.23361
] | [
0.001268,
-0.016139,
0.000974,
0.000836
] | {
"original_mp_id": "mp-672374",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 55,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.527588,
0.005591,
-0.054977,
-0.478202
] | {
"partial_charges": [
1.175323,
-0.339458,
-0.493101,
-0.342764
],
"bond_order_sums": [
4.349774,
3.263982,
3.346652,
4.23587
],
"spin_moments": [
-0.000818,
-0.013682,
0.001921,
-0.000482
],
"dipoles": [
[
-0.078134,
0.05648,
0.027401... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.