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 14:41:13.864341+00:00",
"license": null
} | 8 | [
"Fe",
"O",
"Sn"
] | 3 | {
"Fe": 1,
"Sn": 1,
"O": 6
} | {
"Fe": 1,
"Sn": 1,
"O": 6
} | FeSnO6 | ABC6 | Fe-O-Sn | 90.102919 | 4.986089 | 11.262865 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1855764759,
0,
0
],
[
-0.261895498,
3.4963510978,
0
],
[
0.2743621456,
-0.1119983666,
4.9696611954
... | -45.767609 | [
[
-0.03528118,
-0.25909075,
0.26418806
],
[
0.6652229,
-0.5787021,
-0.23748725
],
[
0.44916428,
-0.90415752,
-0.31729207
],
[
-0.76737186,
0.6626768,
0.06710834
],
[
1.13213389,
0.33066131,
-0.59429031
],
[
-0.63792632,
-0.69830... | [
-76.06205936,
-23.84215372,
6.10297447,
-77.71828446,
-6.36150989,
5.10909881
] | matpes-20240214_1197322_2 | 0 | PBE | null | -4.062587 | [
0.3717097113,
0.9131362555,
1.0582644419,
1.0161218638,
1.3206986861,
1.1007231593,
0.8438784352,
1.2110156707
] | [
12.36968,
11.725545,
6.443838,
6.454828,
7.048246,
6.43432,
7.095104,
6.428438
] | [
3.655156,
0.014013,
0.260789,
-0.091182,
0.213867,
-0.100148,
0.057701,
0.221733
] | {
"original_mp_id": "mp-1197322",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 10,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.781327,
0.76875,
-0.179724,
-0.19147,
-0.448161,
-0.158012,
-0.408707,
-0.164004
] | {
"partial_charges": [
1.224611,
1.641487,
-0.300879,
-0.317314,
-0.829781,
-0.279311,
-0.823481,
-0.315332
],
"bond_order_sums": [
2.462613,
3.295196,
2.266835,
2.3321,
1.972079,
2.166154,
1.917132,
2.085635
],
"spin_moments": [
3.795271,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:26.551100+00:00",
"license": null
} | 16 | [
"F",
"O",
"V"
] | 3 | {
"V": 4,
"O": 3,
"F": 9
} | {
"V": 4,
"O": 3,
"F": 9
} | V4(OF3)3 | A3B4C9 | F-O-V | 214.155013 | 3.277965 | 13.384688 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.278615,
0,
0
],
[
-2.590255,
4.713244,
0
],
[
-0.011448,
-2.778998,
8.607724
]
],
"pbc"... | -85.456791 | [
[
-0.05365624,
0.12742255,
-0.00408043
],
[
3.21873989,
-4.86510787,
-3.00286867
],
[
16.55699111,
-6.36646018,
-10.95035371
],
[
-4.99549999,
4.78082714,
5.00778314
],
[
0.43859737,
-1.12051307,
0.61186987
],
[
-0.47748388,
0.9... | [
473.08790588,
-118.49611419,
556.06511631,
274.54817217,
-552.10351673,
-152.90236607
] | mp-1408860 | 0 | PBE | -1.142546 | -3.901578 | [
0.138319009,
6.5610045965,
20.8464869034,
8.5375183906,
1.3499266391,
1.3273754888,
22.1954279332,
1.5619854287,
6.2735719693,
0.6875711888,
6.3532572012,
1.2024942614,
0.8933321365,
1.2533291865,
5.0928616118,
0.540689734
] | [
9.119433,
9.013811,
8.982772,
8.987513,
6.712408,
6.714171,
6.686158,
7.68962,
7.5384,
7.682418,
7.544578,
7.688521,
7.685944,
7.683496,
7.586437,
7.684325
] | [
2.026329,
1.516701,
1.206025,
1.55444,
-0.757225,
-0.763085,
-0.00934,
0.034505,
0.068234,
0.041492,
0.078057,
0.04078,
-0.05323,
-0.063435,
0.038257,
0.040319
] | {
"original_mp_id": "mp-1408860",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.185148,
1.336023,
1.487707,
1.267846,
-0.383996,
-0.380128,
-0.904816,
-0.363026,
-0.484109,
-0.369395,
-0.487506,
-0.363052,
-0.371483,
-0.3698,
-0.434031,
-0.365382
] | {
"partial_charges": [
1.67401,
1.800294,
1.894779,
1.783135,
-0.687944,
-0.688226,
-0.749949,
-0.604751,
-0.459036,
-0.592493,
-0.469913,
-0.602911,
-0.604367,
-0.608671,
-0.500906,
-0.583051
],
"bond_order_sums": [
2.587216,
2.900016,
3... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:11.497192+00:00",
"license": null
} | 34 | [
"La",
"N",
"O"
] | 3 | {
"La": 2,
"N": 6,
"O": 26
} | {
"La": 1,
"N": 3,
"O": 13
} | LaN3O13 | AB3C13 | La-N-O | 773.472924 | 1.669905 | 22.749204 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
17.0441388147,
0,
0
],
[
-3.2863873564,
6.0237535929,
0
],
[
3.3249439368,
-1.9458305103,
7.5336051551
... | -208.187257 | [
[
-1.36083289,
-0.29830553,
-0.24334351
],
[
0.32822707,
0.72389901,
1.4905523
],
[
-0.28151443,
1.92391727,
-1.02069919
],
[
0.918633,
-0.68915012,
-0.91264074
],
[
-1.26442436,
0.63602675,
-0.02560862
],
[
1.05753971,
-0.80836... | [
-0.9264335,
-12.88219373,
-6.47947506,
2.55778591,
-2.39322,
2.2300548
] | matpes-20240214_1197135_1 | 0.1109 | PBE | null | -4.351719 | [
1.4142377479,
1.6892332418,
2.1960270655,
1.4668768172,
1.4156111014,
1.4838833825,
1.7848989939,
0.3311219995,
1.5985127048,
0.3152946775,
0.8771426626,
0.985345744,
0.4352314381,
0.6293817383,
1.370980398,
0.8836503702,
0.574502468,
0.6255688224,
0.4575207895,
0.3752252569,
... | [
8.780341,
8.768476,
4.116718,
4.115099,
4.172883,
4.210683,
4.1985,
4.158868,
6.481636,
6.567972,
6.564004,
6.58988,
6.58599,
6.489682,
6.579015,
6.384888,
6.440553,
6.595881,
6.368605,
6.449186,
6.39477,
6.406187,
6.578876,
6.518998,
6.57352,
6.57337,
5.984685,
... | [
-0.007048,
0.027937,
0.000077,
-0.000313,
0.000154,
-0.007511,
-0.005758,
-0.000077,
0.002731,
0.004898,
0.006519,
0.002208,
0.002414,
0.002409,
0.002166,
0.077173,
0.150863,
-0.000733,
0.002122,
0.076511,
0.062292,
-0.000432,
0.000494,
0.129868,
0.028348,
-0.000205... | {
"original_mp_id": "mp-1197135",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.472231,
1.479662,
0.115492,
0.126167,
0.093475,
0.068717,
0.077745,
0.08579,
-0.127718,
-0.248455,
-0.198398,
-0.243112,
-0.233533,
-0.147819,
-0.288113,
-0.117771,
-0.140011,
-0.283428,
-0.072662,
-0.146179,
-0.109749,
-0.125828,
-0.289238,
-0.213582,
-0.253406,
... | {
"partial_charges": [
1.813397,
1.760163,
0.773127,
0.786039,
0.715488,
0.655861,
0.6605,
0.734052,
-0.400416,
-0.497386,
-0.453842,
-0.508063,
-0.52605,
-0.419223,
-0.505153,
-0.311946,
-0.381079,
-0.525595,
-0.272322,
-0.386758,
-0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.333994+00:00",
"license": null
} | 4 | [
"Cl",
"U"
] | 2 | {
"U": 3,
"Cl": 1
} | {
"U": 3,
"Cl": 1
} | U3Cl | AB3 | Cl-U | 89.887087 | 13.846705 | 22.471772 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.4809591985,
0,
0
],
[
-0.0697224843,
4.859653212,
0
],
[
-0.7408173034,
0.2538544324,
3.3747022451
... | -34.391303 | [
[
-0.00696399,
-0.08375295,
0.26547893
],
[
-0.15068034,
-0.02038871,
-0.30334889
],
[
0.31231856,
-0.37016309,
0.03828798
],
[
-0.15467424,
0.47430475,
-0.00041802
]
] | [
1.67612168,
48.73016078,
-73.87057443,
-6.40217852,
26.58897449,
11.91889378
] | matpes-20240214_972405_27 | 0 | PBE | null | -5.050021 | [
0.2784638506,
0.3393240537,
0.4858287409,
0.4988880547
] | [
13.733506,
13.768198,
13.687186,
7.81111
] | [
0.194057,
0.22175,
0.189657,
0.011028
] | {
"original_mp_id": "mp-972405",
"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"
} | [
0.082938,
0.068745,
0.088838,
-0.240522
] | {
"partial_charges": [
0.01425,
0.046956,
0.052975,
-0.11418
],
"bond_order_sums": [
6.254006,
6.335725,
6.175905,
2.894243
],
"spin_moments": [
0.193103,
0.228218,
0.192937,
0.002235
],
"dipoles": [
[
-0.145767,
-0.145415,
0.188388
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:25.683261+00:00",
"license": null
} | 12 | [
"I",
"O",
"Tl"
] | 3 | {
"Tl": 2,
"I": 2,
"O": 8
} | {
"Tl": 1,
"I": 1,
"O": 4
} | TlIO4 | ABC4 | I-O-Tl | 238.27369 | 5.50952 | 19.856141 | {
"crystal_system": "Tetragonal",
"symbol": "I4_1/a",
"number": 88,
"point_group": "4/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-2.998821,
2.998821,
6.623919
],
[
2.998821,
-2.998821,
6.623919
],
[
2.998821,
2.998821,
-6.623919
... | -51.506643 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01238713,
0.01294971,
0.00123015
],
[
-0.01294971,
0.01238713,
0.00123015
],
[
0.01294971,
-0.01238713,
0.00123015
],
[
-0.01238713,
-0.0129... | [
-0.96644494,
-0.96644494,
-1.27238956,
0,
0,
4.8e-7
] | mp-30032 | 2.0333 | PBE | -0.366605 | -3.199618 | [
0,
0,
0,
0,
0.0179624399,
0.0179624399,
0.0179624399,
0.0179624399,
0.0179624399,
0.0179624399,
0.0179624399,
0.0179624399
] | [
12.104118,
12.104118,
4.021496,
4.021496,
6.968305,
6.967811,
6.969279,
6.968991,
6.968991,
6.969279,
6.967811,
6.968305
] | [
0.000001,
0.000001,
-0.000002,
-0.000002,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-30032",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.399727,
0.399729,
1.185844,
1.185843,
-0.39652,
-0.396265,
-0.396265,
-0.39652,
-0.39652,
-0.396265,
-0.396265,
-0.39652
] | {
"partial_charges": [
0.850997,
0.850999,
1.835607,
1.835606,
-0.671653,
-0.671649,
-0.671649,
-0.671653,
-0.671653,
-0.671649,
-0.671649,
-0.671653
],
"bond_order_sums": [
1.094835,
1.094835,
6.086937,
6.086937,
1.907448,
1.907476,
1.90... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.834032+00:00",
"license": null
} | 12 | [
"F",
"N",
"Sc"
] | 3 | {
"Sc": 2,
"N": 2,
"F": 8
} | {
"Sc": 1,
"N": 1,
"F": 4
} | ScNF4 | ABC4 | F-N-Sc | 270.444263 | 1.657274 | 22.537022 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0913558773,
0,
0
],
[
-0.9576281436,
15.115770776,
0
],
[
-0.7206779956,
-5.2557294,
4.3730074637
... | -72.709631 | [
[
-0.06005501,
-0.76998199,
0.46429662
],
[
0.221377,
0.33136126,
-0.14710553
],
[
0.02483941,
0.42663819,
-0.02503148
],
[
-0.00054327,
-0.26312348,
0.15058511
],
[
0.12412853,
-0.05176357,
-0.02480031
],
[
0.26630194,
-0.20215... | [
-5.26294534,
-25.91053267,
-14.13792044,
1.34637651,
7.75256574,
-2.41725493
] | matpes-20240214_1209035_3 | 0 | PBE | null | -4.891301 | [
0.9011382915,
0.4247918287,
0.4280931166,
0.3031668455,
0.1367567714,
0.4381378235,
0.1149167035,
0.9469567216,
0.375409175,
0.4640256373,
0.2945493663,
0.4227397799
] | [
8.814246,
8.802507,
4.553582,
4.799996,
7.694381,
7.739172,
7.088601,
7.740288,
7.589843,
7.745183,
7.679168,
7.753034
] | [
-0.00718,
0.001677,
0.108483,
0.137655,
0.077873,
-0.010567,
0.121587,
0.023569,
0.176644,
-0.005187,
-0.060446,
0.000671
] | {
"original_mp_id": "mp-1209035",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 94,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.14841,
1.132679,
0.179705,
0.214489,
-0.382245,
-0.39996,
0.137412,
-0.396339,
-0.376027,
-0.422036,
-0.432974,
-0.403113
] | {
"partial_charges": [
1.911056,
1.927773,
0.155826,
0.333307,
-0.612681,
-0.658788,
0.068886,
-0.650675,
-0.531613,
-0.66552,
-0.619053,
-0.658518
],
"bond_order_sums": [
2.180652,
2.050858,
2.50822,
3.466914,
0.979765,
0.976093,
1.12592... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.122686+00:00",
"license": null
} | 2 | [
"Fe",
"Zn"
] | 2 | {
"Zn": 1,
"Fe": 1
} | {
"Zn": 1,
"Fe": 1
} | ZnFe | AB | Fe-Zn | 26.59925 | 7.56965 | 13.299625 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5386085146,
0,
0
],
[
-0.2349553057,
2.5997015214,
0
],
[
-0.1480268983,
-1.3883892275,
4.0304187953
... | -8.74829 | [
[
-0.40645014,
-0.13508278,
0.74659625
],
[
0.40645014,
0.13508278,
-0.74659625
]
] | [
55.30826791,
-68.07829804,
174.45087857,
117.35779125,
70.43126695,
2.73823691
] | matpes-20240214_1215473_24 | 0 | PBE | null | -2.715737 | [
0.8607293618,
0.8607293618
] | [
12.019475,
13.980525
] | [
-0.103044,
2.393753
] | {
"original_mp_id": "mp-1215473",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 534,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.078786,
-0.078786
] | {
"partial_charges": [
0.099008,
-0.099008
],
"bond_order_sums": [
3.296358,
3.711919
],
"spin_moments": [
-0.054442,
2.345152
],
"dipoles": [
[
-0.012549,
-0.002404,
0.012517
],
[
0.0137,
0.008196,
-0.01663
]
],
"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 14:40:14.190431+00:00",
"license": null
} | 2 | [
"Pd",
"W"
] | 2 | {
"Pd": 1,
"W": 1
} | {
"Pd": 1,
"W": 1
} | PdW | AB | Pd-W | 33.538568 | 14.371158 | 16.769284 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7744758783,
0,
0
],
[
-0.0989079212,
2.7443684455,
0
],
[
0.078683003,
-1.970891206,
4.4047487732
... | -17.361579 | [
[
0.28993123,
-0.89893605,
-0.12285373
],
[
-0.28993123,
0.89893605,
0.12285373
]
] | [
-91.81883326,
-95.35846426,
-23.77153931,
22.1206812,
-14.2396318,
-14.56369562
] | matpes-20240214_1219935_7 | 0 | PBE | null | -5.657678 | [
0.9524910389,
0.9524910389
] | [
10.460154,
13.539846
] | [
-0.000237,
0.000602
] | {
"original_mp_id": "mp-1219935",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 136,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.091019,
-0.091019
] | {
"partial_charges": [
0.04109,
-0.04109
],
"bond_order_sums": [
3.774078,
5.448024
],
"spin_moments": [
-0.000263,
0.000629
],
"dipoles": [
[
0.016143,
-0.021218,
-0.012813
],
[
-0.020735,
0.047078,
0.016189
]
],
"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 14:41:47.774190+00:00",
"license": null
} | 19 | [
"Al",
"F",
"H",
"Li",
"O",
"Pb"
] | 6 | {
"Li": 1,
"Al": 2,
"H": 4,
"Pb": 2,
"O": 4,
"F": 6
} | {
"Li": 1,
"Al": 2,
"H": 4,
"Pb": 2,
"O": 4,
"F": 6
} | LiAl2H4Pb2(O2F3)2 | AB2C2D4E4F6 | Al-F-H-Li-O-Pb | 224.685671 | 4.857951 | 11.825562 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.183828,
-0.121382,
-1.825057
],
[
-2.106404,
6.876394,
-0.364642
],
[
0.155335,
-0.184703,
5.296264
... | -101.25824 | [
[
-0.00522104,
-0.20736056,
-0.03391304
],
[
-0.03095777,
-0.06425415,
-0.01401957
],
[
0.0133516,
0.05406645,
-0.01200246
],
[
0.05589959,
-0.03096124,
0.14809964
],
[
-0.01732606,
0.02616306,
-0.06265488
],
[
0.01209461,
-0.00... | [
3.95431086,
0.75235319,
-0.64886698,
-2.2850446,
1.98223158,
-3.45189266
] | mp-1235207 | 0 | PBE | -2.125517 | -4.525358 | [
0.2101802926,
0.0726878783,
0.0569693364,
0.1612974455,
0.0700737615,
0.0551302263,
0.0513782702,
0.036488162,
0.1515476367,
0.1569706988,
0.0750098676,
0.1247964454,
0.126715509,
0.0641591829,
0.0424697775,
0.0804840729,
0.0381318676,
0.0700191708,
0.1082237927
] | [
2.106123,
0.49314,
0.494026,
0.41181,
0.377923,
0.40934,
0.368037,
12.513035,
13.087593,
7.428681,
7.432155,
7.362096,
7.328349,
7.854155,
7.863516,
7.862399,
7.856822,
7.850651,
7.900148
] | [
0.000009,
-0.000001,
-0.000002,
0.000001,
-0.000001,
0.000001,
-0.000001,
-0.000002,
0,
0.000004,
-0.000004,
-0.000003,
0.000006,
-0.000001,
-0.000006,
0.000001,
-0.000004,
-0.000005,
-0.000001
] | {
"original_mp_id": "mp-1235207",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.3939,
0.30226,
0.303781,
0.305762,
0.301186,
0.311186,
0.301177,
0.754219,
0.485768,
-0.443252,
-0.449557,
-0.561954,
-0.461642,
-0.275695,
-0.25321,
-0.241093,
-0.233233,
-0.251164,
-0.28844
] | {
"partial_charges": [
0.776094,
1.718356,
1.713371,
0.345768,
0.396648,
0.389298,
0.393873,
1.27884,
0.646265,
-0.98624,
-0.998191,
-1.022136,
-0.874958,
-0.587003,
-0.634818,
-0.618412,
-0.577336,
-0.624629,
-0.73479
],
"bond_order_sums... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:19.024481+00:00",
"license": null
} | 4 | [
"Ni",
"S"
] | 2 | {
"Ni": 2,
"S": 2
} | {
"Ni": 1,
"S": 1
} | NiS | AB | Ni-S | 54.850612 | 5.495212 | 13.712653 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5355408194,
0,
0
],
[
-1.6304121579,
2.9971002984,
0
],
[
-0.7913015316,
-0.2223196753,
5.1763584678
... | -19.485823 | [
[
1.05517142,
-0.43961051,
0.82705795
],
[
-0.06103611,
-0.33442591,
-0.16527179
],
[
-1.82497328,
-0.13553423,
-0.83683672
],
[
0.83083796,
0.90957064,
0.17505055
]
] | [
86.58947383,
73.6499837,
104.02874118,
-38.41548006,
10.85438582,
-5.22208248
] | matpes-20240214_594_21 | 0 | PBE | null | -4.283935 | [
1.4109106913,
0.3779958473,
2.0122605935,
1.2442882142
] | [
15.504592,
15.465446,
6.501448,
6.528514
] | [
0.000293,
-0.000424,
0.000025,
-0.000093
] | {
"original_mp_id": "mp-594",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 409,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.332749,
0.334582,
-0.35093,
-0.3164
] | {
"partial_charges": [
0.378108,
0.417595,
-0.406483,
-0.38922
],
"bond_order_sums": [
3.297,
3.250961,
3.771812,
3.620417
],
"spin_moments": [
0.000295,
-0.000458,
0.000032,
-0.000069
],
"dipoles": [
[
0.020205,
-0.012709,
0.014279
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.958551+00:00",
"license": null
} | 4 | [
"Mg",
"Os",
"Y"
] | 3 | {
"Y": 2,
"Mg": 1,
"Os": 1
} | {
"Y": 2,
"Mg": 1,
"Os": 1
} | Y2MgOs | ABC2 | Mg-Os-Y | 97.183526 | 6.703883 | 24.295881 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.4524593013,
0,
0
],
[
1.8817264417,
5.3616024102,
0
],
[
-1.06482455,
0.9869470716,
3.3243413518
... | -25.159137 | [
[
0.58616678,
-0.06015141,
-0.0079443
],
[
0.13237817,
-0.38610173,
-0.55216513
],
[
-0.04963265,
-0.48176528,
0.22147602
],
[
-0.6689123,
0.92801842,
0.33863342
]
] | [
8.77878071,
31.81274331,
0.19708274,
18.26659151,
23.305653,
-0.39249043
] | matpes-20240214_1097546_20 | 0 | PBE | null | -4.438197 | [
0.5892985644,
0.686647549,
0.5325531076,
1.1930358109
] | [
10.050727,
9.994832,
7.294267,
16.660174
] | [
-0.000178,
-0.00015,
-0.000033,
-0.000753
] | {
"original_mp_id": "mp-1097546",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 35,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.078787,
0.060843,
0.120808,
-0.260438
] | {
"partial_charges": [
0.533525,
0.605823,
0.407906,
-1.547255
],
"bond_order_sums": [
3.440869,
3.481803,
2.104851,
5.198084
],
"spin_moments": [
-0.000115,
-0.000084,
-0.000162,
-0.000753
],
"dipoles": [
[
0.081928,
0.224059,
-0.04888... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:20.941917+00:00",
"license": null
} | 36 | [
"Mg",
"N",
"O"
] | 3 | {
"Mg": 4,
"N": 8,
"O": 24
} | {
"Mg": 1,
"N": 2,
"O": 6
} | Mg(NO3)2 | AB2C6 | Mg-N-O | 428.536133 | 2.298826 | 11.903781 | {
"crystal_system": "Cubic",
"symbol": "Pa-3",
"number": 205,
"point_group": "m-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.53926743,
0,
0
],
[
0,
7.53926743,
0
],
[
0,
0,
7.53926743
]
],
"pbc": [
true,
... | -223.87974 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01506568,
-0.01506568,
0.01506568
],
[
-0.01506568,
0.01506568,
0.01506568
],
[
0.01506568,
0.01506568,
0.01506568
],
[
0.01506568,
-0.0150... | [
39.22226627,
39.22226627,
39.22226627,
0,
0,
0
] | mp-771046 | 3.8451 | PBE | -0.896212 | -4.491937 | [
0,
0,
0,
0,
0.0260945232,
0.0260945232,
0.0260945232,
0.0260945232,
0.0260945232,
0.0260945232,
0.0260945232,
0.0260945232,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.4636371445,
0.463637... | [
6.244423,
6.244423,
6.244423,
6.244423,
4.170258,
4.170258,
4.170258,
4.170258,
4.170259,
4.170259,
4.170259,
4.170258,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.569177,
6.56... | [
-0.000003,
-0.000003,
-0.000003,
-0.000003,
-0.000008,
-0.000008,
-0.000008,
-0.000008,
-0.000008,
-0.000008,
-0.000008,
-0.000008,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.000003,
0.00... | {
"original_mp_id": "mp-771046",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.852378,
0.852378,
0.852378,
0.852378,
0.134038,
0.134038,
0.134038,
0.134038,
0.13404,
0.13404,
0.13404,
0.13404,
-0.186742,
-0.186742,
-0.186743,
-0.186743,
-0.186742,
-0.186742,
-0.186743,
-0.186743,
-0.186743,
-0.186743,
-0.186743,
-0.186743,
-0.186743,
-0.1867... | {
"partial_charges": [
1.338264,
1.338264,
1.338264,
1.338264,
0.783282,
0.783282,
0.783282,
0.783282,
0.783284,
0.783284,
0.783284,
0.783284,
-0.484138,
-0.484138,
-0.484138,
-0.484138,
-0.484138,
-0.484138,
-0.484138,
-0.484138,
-0.... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:38.843620+00:00",
"license": null
} | 8 | [
"C",
"Co",
"U"
] | 3 | {
"U": 2,
"Co": 2,
"C": 4
} | {
"U": 1,
"Co": 1,
"C": 2
} | UCoC2 | ABC2 | C-Co-U | 103.355516 | 10.314024 | 12.91944 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.9603953959,
0,
0
],
[
-1.2725137432,
3.5419445851,
0
],
[
-1.1203261935,
-2.2830062166,
7.3680633685
... | -70.576449 | [
[
0.25460466,
0.99170753,
-0.2409356
],
[
-0.19814849,
0.22044515,
-0.64804657
],
[
-1.86082959,
0.12366692,
-0.32610482
],
[
-0.42544216,
-1.60373621,
0.06412505
],
[
1.12348542,
0.6714569,
1.36281438
],
[
1.19677904,
-0.851777... | [
-70.61670926,
2.55585958,
-27.18843929,
-21.70720679,
-11.45714172,
14.00545536
] | matpes-20240214_1079701_3 | 0 | PBE | null | -6.613033 | [
1.0518352158,
0.7126171799,
1.8932312653,
1.660446592,
1.8895335117,
1.4704413269,
0.6668821615,
0.5111359102
] | [
12.465877,
12.249361,
8.857958,
9.085095,
4.89728,
4.822808,
4.790246,
4.831374
] | [
-0.610488,
1.206969,
0.019902,
0.053669,
-0.024354,
-0.001965,
-0.003881,
-0.001561
] | {
"original_mp_id": "mp-1079701",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 812,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.673386,
0.831074,
0.12028,
0.079698,
-0.482798,
-0.408717,
-0.390194,
-0.42273
] | {
"partial_charges": [
1.388883,
1.706904,
-0.182745,
-0.376366,
-0.747946,
-0.624716,
-0.536807,
-0.627206
],
"bond_order_sums": [
4.476324,
4.041791,
4.597248,
4.775917,
4.366876,
4.08656,
4.451113,
4.281496
],
"spin_moments": [
-0.691702,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:30.675303+00:00",
"license": null
} | 16 | [
"C",
"Cd",
"Mg"
] | 3 | {
"Mg": 14,
"Cd": 1,
"C": 1
} | {
"Mg": 14,
"Cd": 1,
"C": 1
} | Mg14CdC | ABC14 | C-Cd-Mg | 338.32798 | 2.280742 | 21.145499 | {
"crystal_system": "Hexagonal",
"symbol": "P-6m2",
"number": 187,
"point_group": "-6m2",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.256834,
0,
0
],
[
-3.128417,
5.418577,
0
],
[
0,
0,
9.979253
]
],
"pbc": [
true,
... | -26.918006 | [
[
0.03466294,
0.02001266,
0
],
[
-0.04098146,
-0.02366065,
0
],
[
0,
-0.04002532,
0
],
[
0,
0.04732131,
0
],
[
-0.03466294,
0.02001266,
0
],
[
0.04098146,
-0.02366065,
0
],
[
0.05370703,
-0.03100777,
0.057454... | [
-3.12235567,
-3.12235545,
-5.51698038,
0,
0,
0
] | matpes-20240214_1026448_0 | 0 | PBE | null | -1.593887 | [
0.0400253166,
0.0473213104,
0.04002532,
0.04732131,
0.0400253166,
0.0473213104,
0.0845399408,
0.0845399408,
0.0845399355,
0.0845399355,
0.0845399408,
0.0845399408,
0.05158294,
0.05158294,
0,
0
] | [
7.349352,
8.640834,
7.340777,
8.632184,
7.975042,
9.27838,
7.156549,
7.156548,
7.158222,
7.158117,
7.158163,
7.158255,
7.750493,
7.750603,
14.495861,
5.840622
] | [
-0.000135,
0.000133,
-0.000134,
0.000133,
-0.00019,
0.000176,
-0.000005,
-0.000005,
-0.000005,
-0.000005,
-0.000005,
-0.000005,
-0.000049,
-0.000049,
-0.000238,
0.000363
] | {
"original_mp_id": "mp-1026448",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.000959,
0.04578,
0.00096,
0.045788,
0.000967,
0.045787,
0.033711,
0.03371,
0.033707,
0.033707,
0.033707,
0.033709,
-0.022581,
-0.022569,
0.017831,
-0.315172
] | {
"partial_charges": [
0.149588,
0.167161,
0.149582,
0.167173,
0.149585,
0.167173,
0.203033,
0.203036,
0.20303,
0.203033,
0.203026,
0.203033,
-0.127422,
-0.127419,
-0.863572,
-1.05004
],
"bond_order_sums": [
2.044925,
1.993164,
2.044931,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:15.765756+00:00",
"license": null
} | 4 | [
"Ca",
"Hg",
"Pd"
] | 3 | {
"Ca": 2,
"Hg": 1,
"Pd": 1
} | {
"Ca": 2,
"Hg": 1,
"Pd": 1
} | Ca2HgPd | ABC2 | Ca-Hg-Pd | 106.310974 | 6.047393 | 26.577744 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.5333999925,
0,
0
],
[
1.175664828,
3.8743636625,
0
],
[
-0.1442429134,
-0.1358013388,
3.6423920413
... | -11.218987 | [
[
-0.29035275,
-0.03367479,
-0.26037171
],
[
-0.31967751,
-0.19596856,
-0.13168141
],
[
0.58137489,
0.02914012,
0.19238144
],
[
0.02865537,
0.20050323,
0.19967168
]
] | [
11.48176313,
-20.46056538,
22.98110697,
9.61171551,
15.40766146,
13.84797552
] | matpes-20240214_1097426_4 | 0 | PBE | null | -2.420333 | [
0.3914487684,
0.3974133624,
0.6130713888,
0.2844142318
] | [
8.717665,
8.728948,
13.128812,
11.424574
] | [
0.00008,
-0.000062,
-0.000163,
0.000057
] | {
"original_mp_id": "mp-1097426",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 19,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.098952,
-0.046114,
0.071402,
0.073664
] | {
"partial_charges": [
0.905808,
0.86679,
-0.795043,
-0.977555
],
"bond_order_sums": [
1.900205,
1.941799,
2.353319,
2.664905
],
"spin_moments": [
0.000099,
-0.000043,
-0.000143,
-0.000001
],
"dipoles": [
[
-0.025408,
0.018944,
0.004465... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:43.655492+00:00",
"license": null
} | 3 | [
"Ba",
"Hf",
"Mo"
] | 3 | {
"Ba": 1,
"Hf": 1,
"Mo": 1
} | {
"Ba": 1,
"Hf": 1,
"Mo": 1
} | BaHfMo | ABC | Ba-Hf-Mo | 82.821239 | 8.255595 | 27.60708 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.0874264227,
0,
0
],
[
-5.2893686006,
4.1263190103,
0
],
[
2.044058782,
0.3113498505,
2.2087065295
... | -19.423253 | [
[
-0.21641928,
-0.38077243,
0.28080884
],
[
1.08357931,
-0.54080106,
-0.89311561
],
[
-0.86716003,
0.92157348,
0.61230678
]
] | [
-39.22031215,
-13.25942557,
-15.81789045,
-66.53112611,
9.67660214,
70.60343819
] | matpes-20240214_631521_19 | 0 | PBE | null | -3.322804 | [
0.5202677703,
1.5047476202,
1.4057680426
] | [
9.689618,
9.668722,
12.64166
] | [
-0.000013,
-0.000163,
0.000258
] | {
"original_mp_id": "mp-631521",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 216,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.192405,
0.141089,
0.051316
] | {
"partial_charges": [
0.497705,
0.051493,
-0.549199
],
"bond_order_sums": [
4.077363,
3.845722,
4.805153
],
"spin_moments": [
-0.000007,
-0.000173,
0.000263
],
"dipoles": [
[
-0.08129,
0.08534,
0.068998
],
[
0.031414,
0.044966,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:00.617016+00:00",
"license": null
} | 3 | [
"N",
"Ni",
"Rb"
] | 3 | {
"Rb": 1,
"Ni": 1,
"N": 1
} | {
"Rb": 1,
"Ni": 1,
"N": 1
} | RbNiN | ABC | N-Ni-Rb | 126.358592 | 2.07856 | 42.119531 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5513088099,
0,
0
],
[
0.8834829195,
8.9505864905,
0
],
[
-2.4688422451,
-1.4856498137,
2.5430675534
... | -11.438484 | [
[
0.37998086,
0.08659242,
0.27741553
],
[
-0.14659666,
-2.12681652,
-1.52129769
],
[
-0.2333842,
2.0402241,
1.24388216
]
] | [
26.09785293,
35.61678327,
24.49177558,
21.23842903,
-0.56370679,
5.48421098
] | matpes-20240214_1245809_71 | 0 | PBE | null | -2.622288 | [
0.4783754566,
2.6190047255,
2.4008801284
] | [
8.207248,
15.90443,
5.888322
] | [
0.072486,
0.982242,
0.945235
] | {
"original_mp_id": "mp-1245809",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 656,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.777675,
0.263416,
-1.04109
] | {
"partial_charges": [
0.841945,
-0.040462,
-0.801483
],
"bond_order_sums": [
1.008373,
2.692218,
2.736022
],
"spin_moments": [
0.102792,
1.084592,
0.812581
],
"dipoles": [
[
-0.03333,
-0.045599,
-0.0605
],
[
-0.011377,
-0.19067... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:27.444886+00:00",
"license": null
} | 12 | [
"F",
"Li",
"V"
] | 3 | {
"Li": 2,
"V": 2,
"F": 8
} | {
"Li": 1,
"V": 1,
"F": 4
} | LiVF4 | ABC4 | F-Li-V | 156.997797 | 2.83197 | 13.08315 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.929332,
-4.201715,
0
],
[
2.929332,
4.201715,
0
],
[
0,
0,
6.377763
]
],
"pbc": [
... | -70.352763 | [
[
0,
0.0351189,
0
],
[
0,
-0.0351189,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.22046674,
-0.014975,
0
],
[
-0.22046674,
0.014975,
0
],
[
0,
0.37750959,
0.05626732
],
[
0,
0.37750959,
-0.05626732
... | [
-13.68670927,
-39.9062033,
-31.45591626,
0,
0,
0
] | mp-754721 | 0.0235 | PBE | -2.831119 | -4.919154 | [
0.0351189,
0.0351189,
0,
0,
0.2209747363,
0.2209747363,
0.3816798421,
0.3816798421,
0.3816798421,
0.3816798421,
0.2209747363,
0.2209747363
] | [
2.094712,
2.094712,
9.0222,
9.0222,
7.734124,
7.734124,
7.707101,
7.707101,
7.707101,
7.707101,
7.734763,
7.734763
] | [
0.000782,
0.000782,
1.871467,
1.871467,
0.04529,
0.04529,
0.018589,
0.018589,
0.018589,
0.018589,
0.045318,
0.045318
] | {
"original_mp_id": "mp-754721",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.448454,
0.448459,
1.139608,
1.139608,
-0.381222,
-0.381222,
-0.41281,
-0.41281,
-0.41281,
-0.41281,
-0.381222,
-0.381222
] | {
"partial_charges": [
0.859913,
0.85992,
1.754196,
1.754196,
-0.664183,
-0.664182,
-0.642873,
-0.642873,
-0.642874,
-0.642874,
-0.664183,
-0.664182
],
"bond_order_sums": [
0.439609,
0.439606,
2.333523,
2.333523,
1.043642,
1.043642,
0.932... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:15.261816+00:00",
"license": null
} | 12 | [
"Cl",
"N",
"O"
] | 3 | {
"N": 4,
"Cl": 4,
"O": 4
} | {
"N": 1,
"Cl": 1,
"O": 1
} | NClO | ABC | Cl-N-O | 228.951374 | 1.899048 | 19.079281 | {
"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": [
[
3.97210147,
0,
0
],
[
0,
5.0600768,
0
],
[
0,
0,
11.39110384
]
],
"pbc": [
true,
... | -60.076479 | [
[
0.84660884,
0,
-0.73090518
],
[
0.84660884,
0,
0.73090518
],
[
-0.84660884,
0,
0.73090518
],
[
-0.84660884,
0,
-0.73090518
],
[
0.00826007,
0,
-0.05467897
],
[
0.00826007,
0,
0.05467897
],
[
-0.00826007,
0,
... | [
30.89152478,
7.71571473,
27.87396779,
0,
0,
0
] | mp-505727 | 1.8176 | PBE | 0.034596 | -3.36279 | [
1.1184672146,
1.1184672146,
1.1184672146,
1.1184672146,
0.0552993537,
0.0552993537,
0.0552993537,
0.0552993537,
1.1486736844,
1.1486736844,
1.1486736844,
1.1486736844
] | [
4.247819,
4.247819,
4.247819,
4.247819,
7.307382,
7.307376,
7.307371,
7.307376,
6.444805,
6.444805,
6.444805,
6.444805
] | [
0.000003,
0.000003,
0.000003,
0.000003,
0,
0,
0,
0,
-0.000003,
-0.000003,
-0.000003,
-0.000003
] | {
"original_mp_id": "mp-505727",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.079657,
0.079657,
0.079657,
0.079657,
-0.204344,
-0.204345,
-0.204344,
-0.204344,
0.124687,
0.124687,
0.124688,
0.124688
] | {
"partial_charges": [
0.258362,
0.258362,
0.258362,
0.258362,
-0.342137,
-0.342137,
-0.342136,
-0.342137,
0.083774,
0.083774,
0.083775,
0.083775
],
"bond_order_sums": [
2.923406,
2.923406,
2.923406,
2.923406,
1.116527,
1.116528,
1.116527... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:48.545359+00:00",
"license": null
} | 4 | [
"Mg",
"Nb",
"Ru"
] | 3 | {
"Mg": 1,
"Nb": 1,
"Ru": 2
} | {
"Mg": 1,
"Nb": 1,
"Ru": 2
} | MgNbRu2 | ABC2 | Mg-Nb-Ru | 62.177627 | 8.528718 | 15.544407 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.3719146849,
0,
0
],
[
1.7144258428,
2.4867117532,
0
],
[
1.8517018281,
0.8829973635,
4.6545702658
... | -29.422935 | [
[
-0.71128702,
0.25246641,
-1.4681065
],
[
0.4719248,
-0.20997767,
0.54515123
],
[
-0.26490901,
0.33114428,
-0.25881488
],
[
0.50427123,
-0.37363302,
1.18177016
]
] | [
87.0146322,
38.28324424,
70.32239655,
15.68766838,
47.01052914,
-6.6582572
] | matpes-20240214_977430_1 | 0 | PBE | null | -5.875121 | [
1.6507589795,
0.7509950082,
0.4968082727,
1.3380851311
] | [
6.480262,
10.122933,
15.212826,
15.183979
] | [
0.000125,
-0.000189,
0.001038,
0.001107
] | {
"original_mp_id": "mp-977430",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 122,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.007763,
0.168023,
-0.073864,
-0.086396
] | {
"partial_charges": [
0.98081,
0.615068,
-0.806367,
-0.789512
],
"bond_order_sums": [
1.94914,
4.966012,
4.645737,
4.799645
],
"spin_moments": [
0.000001,
-0.000151,
0.001091,
0.001142
],
"dipoles": [
[
0.010677,
-0.010101,
-0.02778
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.204534+00:00",
"license": null
} | 6 | [
"O",
"Sn"
] | 2 | {
"Sn": 2,
"O": 4
} | {
"Sn": 1,
"O": 2
} | SnO2 | AB2 | O-Sn | 89.589475 | 5.586769 | 14.931579 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4518078587,
0,
0
],
[
0.7342035999,
4.8664919996,
0
],
[
-1.0124339275,
-2.372656102,
5.333279754
... | -30.574233 | [
[
-0.04592296,
0.51782761,
-0.14230481
],
[
0.22429551,
-0.73954862,
-0.24511004
],
[
-0.56726193,
0.88213308,
-0.45369266
],
[
0.28517323,
-0.9064626,
0.33015399
],
[
-0.60034924,
0.92117331,
0.56746716
],
[
0.70406539,
-0.6751... | [
-48.93739294,
-88.61222728,
9.34952748,
160.96309261,
8.59087241,
-68.79212431
] | matpes-20240214_856_0 | 0 | PBE | null | -3.837889 | [
0.5389851676,
0.8107524708,
1.142708142,
1.0059820443,
1.2373352233,
0.9770837396
] | [
11.949076,
12.162232,
6.778998,
6.825693,
7.137439,
7.146563
] | [
-0.018533,
0.011769,
0.556094,
0.531541,
0.006455,
0.006021
] | {
"original_mp_id": "mp-856",
"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"
} | [
0.673865,
0.677048,
-0.295502,
-0.307431,
-0.37256,
-0.375422
] | {
"partial_charges": [
1.464861,
1.362306,
-0.584318,
-0.607169,
-0.819209,
-0.816471
],
"bond_order_sums": [
3.370215,
3.07259,
1.380282,
1.368956,
2.077925,
2.088279
],
"spin_moments": [
-0.006439,
0.009816,
0.55022,
0.526066,
0.007046,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:37.480404+00:00",
"license": null
} | 8 | [
"Ni",
"Re"
] | 2 | {
"Re": 6,
"Ni": 2
} | {
"Re": 3,
"Ni": 1
} | Re3Ni | AB3 | Ni-Re | 117.065127 | 17.512896 | 14.633141 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5389196592,
0,
0
],
[
-2.5350885724,
5.024494792,
0
],
[
-3.2748987038,
2.436047056,
4.2063952125
... | -80.692738 | [
[
0.12271699,
0.75648176,
0.79520041
],
[
0.32959846,
-1.08807324,
-1.50563431
],
[
-0.90323029,
-1.22185715,
-0.76097128
],
[
-0.11551669,
-0.7596147,
-0.81444711
],
[
-0.30933299,
1.12757001,
1.50678669
],
[
0.88197694,
1.2023... | [
-24.26406676,
212.64072358,
-26.72457465,
-187.87299588,
-21.18755735,
316.24520745
] | matpes-20240214_862604_7 | 0 | PBE | null | -6.539785 | [
1.1043857138,
1.8866566184,
1.6993637459,
1.1196797279,
1.9072249881,
1.6823635008,
1.4313203618,
1.4134106476
] | [
13.057276,
12.936922,
12.957063,
13.05685,
12.933603,
12.959809,
16.049834,
16.048642
] | [
-0.000013,
-0.000003,
-0.000022,
-0.000016,
0.000041,
-0.00003,
0.000056,
0.000051
] | {
"original_mp_id": "mp-862604",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 155,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.03357,
-0.013738,
-0.002154,
-0.033331,
-0.013253,
-0.00187,
0.048941,
0.048975
] | {
"partial_charges": [
-0.025322,
-0.068889,
0.020242,
-0.026188,
-0.067681,
0.020189,
0.074452,
0.073196
],
"bond_order_sums": [
6.223092,
5.844871,
6.163057,
6.222752,
5.845339,
6.159774,
3.475511,
3.472865
],
"spin_moments": [
-0.000011,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:06.343373+00:00",
"license": null
} | 2 | [
"Ru",
"Ta"
] | 2 | {
"Ta": 1,
"Ru": 1
} | {
"Ta": 1,
"Ru": 1
} | TaRu | AB | Ru-Ta | 33.355233 | 14.039827 | 16.677616 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1097066201,
0,
0
],
[
-0.8400986141,
3.0776944422,
0
],
[
-0.1049372072,
0.563225303,
3.4851306075
... | -20.943176 | [
[
-0.2309095,
-0.29570887,
0.7699746
],
[
0.2309095,
0.29570887,
-0.7699746
]
] | [
-51.16151615,
-21.63606091,
112.38318626,
-138.25545936,
-82.91991705,
167.36689531
] | matpes-20240214_12110_26 | 0 | PBE | null | -7.844201 | [
0.8565184281,
0.8565184281
] | [
9.955486,
15.044514
] | [
-0.000046,
-0.000055
] | {
"original_mp_id": "mp-12110",
"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"
} | [
0.010883,
-0.010883
] | {
"partial_charges": [
0.506726,
-0.506726
],
"bond_order_sums": [
5.242257,
5.135459
],
"spin_moments": [
0.000039,
-0.00014
],
"dipoles": [
[
-0.004132,
-0.000601,
0.027393
],
[
0.005593,
0.006007,
-0.047425
]
],
"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 14:40:49.974906+00:00",
"license": null
} | 4 | [
"Be",
"Cr",
"Mn"
] | 3 | {
"Mn": 2,
"Be": 1,
"Cr": 1
} | {
"Mn": 2,
"Be": 1,
"Cr": 1
} | Mn2BeCr | ABC2 | Be-Cr-Mn | 66.002557 | 4.29923 | 16.500639 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.920627802,
0,
0
],
[
-0.4871830842,
4.3077223988,
0
],
[
-0.9260826143,
0.7722019889,
1.5444501563
... | -24.543002 | [
[
-0.43502075,
-0.51490359,
-0.0950141
],
[
0.16661502,
-0.66810914,
-0.28626497
],
[
0.26801868,
1.01235675,
0.37468857
],
[
0.00038705,
0.17065599,
0.0065905
]
] | [
-85.08745465,
-31.38290224,
115.74097378,
117.57918015,
-199.46071371,
-112.06236012
] | matpes-20240214_1093898_35 | 0 | PBE | null | -2.19058 | [
0.6807322815,
0.7457063905,
1.1122462527,
0.1707836392
] | [
13.312538,
13.185573,
3.576163,
11.925727
] | [
1.451178,
1.739188,
-0.114425,
0.2817
] | {
"original_mp_id": "mp-1093898",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 848,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.145751,
-0.101556,
0.122213,
0.125094
] | {
"partial_charges": [
-0.117439,
-0.07324,
0.145168,
0.045511
],
"bond_order_sums": [
4.688241,
4.496547,
2.565804,
4.426121
],
"spin_moments": [
1.433392,
1.730893,
-0.095108,
0.288465
],
"dipoles": [
[
-0.043747,
0.026401,
-0.036551
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:10.899548+00:00",
"license": null
} | 4 | [
"Ce",
"Rb",
"Se"
] | 3 | {
"Rb": 1,
"Ce": 1,
"Se": 2
} | {
"Rb": 1,
"Ce": 1,
"Se": 2
} | RbCeSe2 | ABC2 | Ce-Rb-Se | 135.984408 | 4.683059 | 33.996102 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.7189424583,
0,
0
],
[
2.7463816948,
3.2282965422,
0
],
[
-3.2672888759,
-0.0526681588,
2.6797382215
... | -20.203752 | [
[
0.08244513,
0.06920984,
-0.01983887
],
[
0.37732142,
0.02659251,
-0.21076736
],
[
0.395141,
0.06973092,
0.25622387
],
[
-0.85490754,
-0.16553327,
-0.02561764
]
] | [
39.24475178,
-3.14979773,
-8.56044278,
23.32746519,
-14.58645968,
13.42915508
] | matpes-20240214_10777_1 | 0 | PBE | null | -4.259616 | [
0.1094567594,
0.4330144289,
0.4760771814,
0.871162688
] | [
8.213428,
10.319067,
7.230863,
7.236642
] | [
0.002383,
0.994209,
0.00224,
0.001126
] | {
"original_mp_id": "mp-10777",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 136,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.449836,
0.566644,
-0.502706,
-0.513773
] | {
"partial_charges": [
0.785746,
1.554796,
-1.165139,
-1.175403
],
"bond_order_sums": [
0.768198,
3.028193,
2.198382,
2.201504
],
"spin_moments": [
-0.000504,
1.04064,
-0.020067,
-0.020113
],
"dipoles": [
[
-0.000882,
-0.011609,
0.01087... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:46.021743+00:00",
"license": null
} | 3 | [
"Li",
"N",
"Sn"
] | 3 | {
"Li": 1,
"Sn": 1,
"N": 1
} | {
"Li": 1,
"Sn": 1,
"N": 1
} | LiSnN | ABC | Li-N-Sn | 48.119713 | 4.819378 | 16.039904 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.2244955042,
0,
0
],
[
0.501180004,
3.2271291396,
0
],
[
-0.290929937,
-0.2739397082,
4.6242883398
... | -13.460068 | [
[
0.09559916,
-0.03973564,
-0.54410019
],
[
0.18969752,
0.38754847,
1.28161552
],
[
-0.28529668,
-0.34781283,
-0.73751533
]
] | [
68.0319339,
58.68432649,
-14.74438679,
16.4404949,
11.64929804,
-35.62786681
] | matpes-20240214_1245984_39 | 0 | PBE | null | -3.119176 | [
0.55386202,
1.3523007457,
0.8638847274
] | [
2.135984,
13.246479,
6.617536
] | [
-0.000096,
-0.000092,
0.000058
] | {
"original_mp_id": "mp-1245984",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 294,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.298665,
0.376037,
-0.674702
] | {
"partial_charges": [
0.570162,
0.467561,
-1.037723
],
"bond_order_sums": [
0.802588,
3.918785,
3.119904
],
"spin_moments": [
-0.000019,
-0.000146,
0.000036
],
"dipoles": [
[
0.009918,
-0.001603,
0.023297
],
[
0.06199,
0.053078... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:02.138746+00:00",
"license": null
} | 2 | [
"Cl",
"Cs"
] | 2 | {
"Cs": 1,
"Cl": 1
} | {
"Cs": 1,
"Cl": 1
} | CsCl | AB | Cl-Cs | 115.583601 | 2.418732 | 57.7918 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.657080492,
0,
0
],
[
-2.4875602251,
27.8527217035,
0
],
[
1.5363443762,
-6.9856964315,
0.8910761812
... | -5.23739 | [
[
-0.83135336,
-0.18248396,
-0.22230951
],
[
0.83135336,
0.18248396,
0.22230951
]
] | [
22.66539424,
-14.65730667,
31.10957889,
4.96991723,
-6.11980841,
23.49117827
] | matpes-20240214_22865_26 | 2.2893 | PBE | null | -2.422288 | [
0.8796989957,
0.8796989957
] | [
8.187709,
7.812291
] | [
-0.000082,
-0.000017
] | {
"original_mp_id": "mp-22865",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 712,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.655331,
-0.655331
] | {
"partial_charges": [
0.745281,
-0.745281
],
"bond_order_sums": [
0.992092,
0.908
],
"spin_moments": [
-0.000056,
-0.000043
],
"dipoles": [
[
0.081471,
0.264878,
0.030474
],
[
-0.006907,
0.234203,
0.003361
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:19.720165+00:00",
"license": null
} | 4 | [
"Mo",
"Ta",
"Ti"
] | 3 | {
"Ta": 1,
"Ti": 1,
"Mo": 2
} | {
"Ta": 1,
"Ti": 1,
"Mo": 2
} | TaTiMo2 | ABC2 | Mo-Ta-Ti | 450.142643 | 1.551909 | 112.535661 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.4638729311,
0,
0
],
[
-1.3152382367,
9.0762723572,
0
],
[
-2.5322652439,
-4.0407286323,
5.2405121991
... | -25.696668 | [
[
0.18491389,
0.38969066,
-0.26844837
],
[
-0.12387769,
-0.57683412,
-0.16563646
],
[
-0.40537425,
0.92928333,
1.14509416
],
[
0.34433804,
-0.74213986,
-0.71100933
]
] | [
-8.39215872,
-14.37744393,
-18.82346832,
-15.31314522,
12.61403868,
11.41738708
] | matpes-20240214_1096034_3 | 0 | PBE | null | -2.630287 | [
0.5080516554,
0.6127958232,
1.5294235598,
1.0839162906
] | [
10.834524,
9.481742,
12.349413,
12.334321
] | [
-0.678226,
-0.380057,
2.070926,
1.940249
] | {
"original_mp_id": "mp-1096034",
"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"
} | [
-0.040021,
0.169353,
-0.072139,
-0.057193
] | {
"partial_charges": [
0.103092,
0.421601,
-0.262403,
-0.26229
],
"bond_order_sums": [
3.983148,
3.460852,
3.971055,
3.815261
],
"spin_moments": [
-0.73435,
-0.372167,
2.08799,
1.97142
],
"dipoles": [
[
-0.182651,
-0.23746,
0.137163
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:47.606738+00:00",
"license": null
} | 4 | [
"Fe",
"H"
] | 2 | {
"Fe": 3,
"H": 1
} | {
"Fe": 3,
"H": 1
} | Fe3H | AB3 | Fe-H | 41.274375 | 6.780772 | 10.318594 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2348834261,
0,
0
],
[
1.3805068693,
4.0033433064,
0
],
[
1.5651049001,
-2.137158794,
2.4345360308
... | -26.053033 | [
[
-0.11472345,
0.22487497,
-0.43353799
],
[
0.07036367,
-0.46049006,
0.07315655
],
[
1.09423797,
1.05019985,
-0.06198547
],
[
-1.04987819,
-0.81458475,
0.4223669
]
] | [
101.77353182,
87.65614963,
83.00234392,
-59.15509385,
44.83426924,
3.19955507
] | matpes-20240214_1184287_7 | 0 | PBE | null | -3.754575 | [
0.5016825798,
0.4715442951,
1.5179323629,
1.3943408217
] | [
13.828294,
13.84964,
13.919345,
1.402721
] | [
2.187853,
2.116534,
2.127338,
-0.012645
] | {
"original_mp_id": "mp-1184287",
"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"
} | [
0.036386,
0.031558,
0.009687,
-0.077631
] | {
"partial_charges": [
0.049632,
0.073352,
-0.025968,
-0.097016
],
"bond_order_sums": [
3.79618,
3.859787,
3.923267,
1.493652
],
"spin_moments": [
2.173481,
2.107491,
2.129853,
0.008257
],
"dipoles": [
[
0.015344,
0.015655,
-0.0137
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:31.662747+00:00",
"license": null
} | 16 | [
"C",
"Cu",
"Fe",
"K"
] | 4 | {
"K": 2,
"Fe": 1,
"Cu": 1,
"C": 12
} | {
"K": 2,
"Fe": 1,
"Cu": 1,
"C": 12
} | K2FeCuC12 | ABC2D12 | C-Cu-Fe-K | 197.538855 | 2.872512 | 12.346178 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.6145467854,
0,
0
],
[
-0.3846744406,
5.9164366076,
0
],
[
-0.4818903703,
-0.9657201205,
9.237160008
... | -106.172429 | [
[
-0.07870346,
-0.15000266,
-0.4341854
],
[
0.11553753,
0.11168001,
-0.35027336
],
[
-0.51499787,
1.95635881,
0.29121535
],
[
-0.54108534,
-0.31444878,
0.0487178
],
[
-0.63049955,
-1.53753737,
2.12532291
],
[
-4.33214384,
2.8533... | [
122.42383549,
92.85498965,
87.76051866,
50.06221674,
6.0124499,
-9.97605603
] | matpes-20240214_1212014_34 | 0 | PBE | null | -5.444924 | [
0.4660600757,
0.3853735489,
2.0438612917,
0.6277139511,
2.6978784847,
6.1001490754,
5.5314712185,
1.3706804202,
2.9874306131,
3.5989284309,
0.9209937932,
2.6625576355,
5.0665063927,
2.2655725945,
2.8090468258,
3.2907762109
] | [
8.239357,
8.241757,
13.54377,
16.697212,
4.7293,
3.914779,
4.157869,
4.239811,
4.289023,
4.07318,
4.391433,
3.936432,
4.246823,
4.031429,
4.12106,
4.146766
] | [
-0.000608,
0.00541,
0.335156,
-0.002182,
-0.018147,
0.018395,
0.066492,
-0.003708,
0.006263,
0.00978,
0.035091,
0.01663,
0.030144,
0.04138,
0.031897,
0.044478
] | {
"original_mp_id": "mp-1212014",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 784,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.605668,
0.610305,
0.24322,
0.278043,
-0.48279,
-0.029872,
-0.134195,
-0.215927,
-0.275363,
0.003068,
-0.208883,
-0.056616,
-0.177887,
-0.060277,
-0.000968,
-0.097527
] | {
"partial_charges": [
0.742144,
0.704287,
0.03565,
0.056012,
-0.608084,
0.086596,
-0.208135,
-0.194586,
-0.442935,
0.030883,
-0.037399,
0.159668,
-0.277231,
-0.046685,
0.01511,
-0.015297
],
"bond_order_sums": [
0.909315,
0.943634,
4.2515... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:51.320180+00:00",
"license": null
} | 10 | [
"Ni",
"Pu"
] | 2 | {
"Pu": 8,
"Ni": 2
} | {
"Pu": 4,
"Ni": 1
} | Pu4Ni | AB4 | Ni-Pu | 179.039451 | 19.192963 | 17.903945 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.3148515921,
0,
0
],
[
0.8129515406,
10.4782971211,
0
],
[
1.8785949232,
-5.4000525974,
5.1545877638
... | -119.171088 | [
[
-0.3956357,
-1.08172229,
-1.05824051
],
[
-0.6585249,
-1.09588644,
0.45190543
],
[
-0.37201763,
0.17744793,
-0.08651334
],
[
0.36189911,
-0.01234323,
0.11105274
],
[
0.28187779,
-0.36655299,
-0.67094861
],
[
0.77983589,
0.9411... | [
28.22300319,
31.81251356,
41.51347386,
-26.74368082,
-14.96966629,
0.23358323
] | matpes-20240214_1210171_9 | 0 | PBE | null | -3.546327 | [
1.5641367257,
1.3560385876,
0.4211525174,
0.3787559006,
0.8148547234,
1.2670156351,
0.9085346561,
2.809828481,
1.2475760086,
1.1550136089
] | [
15.600976,
15.95182,
15.729319,
15.76691,
15.870141,
15.916925,
16.110738,
15.97598,
16.504261,
16.572931
] | [
0.06578,
-2.707725,
3.04381,
-2.912949,
2.352116,
-2.240977,
2.575025,
0.788991,
-0.019613,
0.024485
] | {
"original_mp_id": "mp-1210171",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 232,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.166824,
-0.0298,
0.007603,
0.036554,
-0.021951,
-0.043151,
-0.089897,
-0.039997,
0.022786,
-0.00897
] | {
"partial_charges": [
0.298351,
0.089939,
0.331039,
0.39422,
0.014382,
0.061066,
-0.190889,
-0.09062,
-0.436489,
-0.471
],
"bond_order_sums": [
5.452503,
6.875406,
6.776098,
6.641268,
7.17778,
7.244501,
7.494755,
7.119491,
3.708712,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:02.852836+00:00",
"license": null
} | 28 | [
"Ca",
"Mn",
"O"
] | 3 | {
"Ca": 4,
"Mn": 8,
"O": 16
} | {
"Ca": 1,
"Mn": 2,
"O": 4
} | CaMn2O4 | AB2C4 | Ca-Mn-O | 358.158148 | 3.967802 | 12.791362 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.163791,
0,
0
],
[
-0.320498,
6.204756,
0
],
[
-0.033089,
-0.032547,
11.178447
]
],
"pbc... | -215.803685 | [
[
0.10563996,
0.2119337,
0.10365055
],
[
-0.10563996,
-0.2119337,
-0.10365055
],
[
0.06463109,
-0.01741158,
-0.04251545
],
[
-0.06463109,
0.01741158,
0.04251545
],
[
0.08817889,
0.05747766,
-0.04633059
],
[
-0.09784462,
-0.16953... | [
-60.74410809,
-54.52252313,
-39.35079229,
-3.01315976,
-7.2300376,
-19.5071108
] | mp-1042262 | 0.1643 | PBE | -2.04684 | -5.349354 | [
0.2584939668,
0.2584939668,
0.0792963076,
0.0792963076,
0.1150031374,
0.1996258639,
0.1150031374,
0.1996258639,
0,
0,
0,
0,
0.4084828987,
1.1261137057,
0.4084828987,
1.1261137057,
0.3514186797,
0.8130368928,
0.3514186797,
0.8130368928,
0.3599778149,
0.249593884,
0.3175613... | [
8.42962,
8.42962,
8.416725,
8.416725,
11.38371,
11.414985,
11.38371,
11.414985,
11.355112,
11.436792,
11.35766,
11.351854,
7.195172,
7.162832,
7.195172,
7.162832,
7.166626,
7.152004,
7.166626,
7.152004,
7.233414,
7.224327,
7.243578,
7.226297,
7.233392,
7.224303,
7... | [
0.014411,
0.014411,
0.019482,
0.019482,
3.658974,
3.541564,
3.658974,
3.541564,
3.678346,
2.084018,
3.682707,
-3.624136,
0.173975,
0.001159,
0.173975,
0.001159,
0.13585,
-0.02008,
0.13585,
-0.02008,
0.150454,
0.133445,
0.167011,
0.079566,
0.150451,
0.133443,
0.167... | {
"original_mp_id": "mp-1042262",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.853329,
0.853329,
0.850577,
0.850577,
0.698816,
0.686337,
0.698816,
0.686336,
0.709624,
0.661803,
0.708375,
0.711226,
-0.56911,
-0.540617,
-0.56911,
-0.540617,
-0.544516,
-0.523076,
-0.544516,
-0.523076,
-0.581084,
-0.573451,
-0.567685,
-0.585035,
-0.581084,
-0.57... | {
"partial_charges": [
1.418785,
1.418785,
1.453127,
1.453127,
1.170272,
1.13892,
1.170272,
1.138919,
1.208715,
1.087601,
1.203108,
1.211749,
-0.92885,
-0.878161,
-0.92885,
-0.878161,
-0.910035,
-0.87906,
-0.910035,
-0.87906,
-0.99008... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:53.722851+00:00",
"license": null
} | 14 | [
"Ga",
"Mn",
"Se",
"Zn"
] | 4 | {
"Mn": 1,
"Zn": 1,
"Ga": 4,
"Se": 8
} | {
"Mn": 1,
"Zn": 1,
"Ga": 4,
"Se": 8
} | MnZn(GaSe2)4 | ABC4D8 | Ga-Mn-Se-Zn | 353.425159 | 4.843688 | 25.244654 | {
"crystal_system": "Tetragonal",
"symbol": "P-4",
"number": 81,
"point_group": "-4",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.650787,
0,
0
],
[
0,
5.650787,
0
],
[
0,
0,
11.068266
]
],
"pbc": [
true,
t... | -58.164214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0402685
],
[
0,
0,
-0.0402685
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03350506,
-0.000081,
0.03410624
],
[
0.04492625,
0.00296031,
0.00482574
],
[
-0.03350... | [
1.38198104,
1.38198104,
0.28065054,
0,
0,
-0.0000031
] | mp-1221562 | 0.8949 | PBE | -0.609774 | -3.281818 | [
0,
0,
0.0402685,
0.0402685,
0,
0,
0.0478103672,
0.0452815541,
0.0478103672,
0.0452815541,
0.0478103672,
0.0452815541,
0.0478103672,
0.0452815541
] | [
12.012583,
11.275783,
12.044574,
12.044574,
12.052177,
12.053264,
6.656946,
6.722306,
6.656435,
6.722835,
6.656946,
6.722835,
6.656435,
6.722306
] | [
4.418323,
0.001194,
0.024496,
0.024496,
0.008096,
0.046125,
0.017294,
0.102029,
0.017291,
0.102032,
0.017294,
0.102032,
0.017291,
0.102029
] | {
"original_mp_id": "mp-1221562",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.247575,
0.337934,
0.124371,
0.124371,
0.118774,
0.136065,
-0.139493,
-0.13278,
-0.139493,
-0.132779,
-0.139493,
-0.132779,
-0.139493,
-0.132779
] | {
"partial_charges": [
0.474557,
0.431403,
0.556157,
0.556157,
0.559939,
0.569567,
-0.38733,
-0.399616,
-0.387329,
-0.399616,
-0.387329,
-0.399616,
-0.387329,
-0.399616
],
"bond_order_sums": [
2.929868,
2.657892,
3.11113,
3.11113,
3.08979... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:38.686852+00:00",
"license": null
} | 10 | [
"K",
"Se"
] | 2 | {
"K": 4,
"Se": 6
} | {
"K": 2,
"Se": 3
} | K2Se3 | A2B3 | K-Se | 631.167381 | 1.657871 | 63.116738 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.7705299933,
0,
0
],
[
-0.1325599579,
4.5778964464,
0
],
[
0.0121593383,
0.7197649654,
28.9009388276
... | -31.115357 | [
[
-0.13705336,
-0.01636457,
-0.11588783
],
[
0.00550932,
-0.15941612,
-0.49373259
],
[
-0.00201752,
0.07418406,
-0.0392538
],
[
0.18477255,
-0.05092259,
0.70631652
],
[
-0.3778741,
0.08440721,
-0.28934187
],
[
-0.2109013,
0.2208... | [
3.17152634,
3.16627841,
-6.02190999,
2.59462407,
-0.04180217,
1.15271871
] | matpes-20240214_7670_0 | 0 | PBE | null | -2.570152 | [
0.180226002,
0.5188600219,
0.0839535941,
0.7318586146,
0.4833550768,
0.4700393344,
0.5104096256,
1.1203398196,
0.3356260148,
0.8973562583
] | [
8.192794,
8.20167,
8.166279,
8.195449,
6.740023,
6.75525,
6.52557,
6.371704,
6.549131,
6.302129
] | [
0.003581,
0.001387,
0.005969,
0.003532,
0.106797,
0.031274,
0.055245,
0.213272,
0.135656,
0.253191
] | {
"original_mp_id": "mp-7670",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 620,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.418924,
0.439243,
0.370349,
0.412133,
-0.365916,
-0.400423,
-0.29695,
-0.194338,
-0.262857,
-0.120164
] | {
"partial_charges": [
0.809007,
0.747106,
0.799737,
0.746537,
-0.728493,
-0.771586,
-0.474881,
-0.379201,
-0.489085,
-0.259141
],
"bond_order_sums": [
0.786159,
0.723325,
0.634836,
0.692074,
2.311712,
2.403003,
2.367686,
2.778796,
2.1780... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:19.439526+00:00",
"license": null
} | 5 | [
"Na",
"Ni",
"O"
] | 3 | {
"Na": 1,
"Ni": 1,
"O": 3
} | {
"Na": 1,
"Ni": 1,
"O": 3
} | NaNiO3 | ABC3 | Na-Ni-O | 322.915493 | 0.666865 | 64.583099 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9428929424,
0,
0
],
[
-0.8477029604,
3.042819885,
0
],
[
1.5727437444,
-0.2152135672,
36.0610338571
... | -23.218687 | [
[
0.25775377,
0.67266395,
-0.02597513
],
[
0.32129798,
-0.3729621,
0.37456929
],
[
1.48087192,
-1.64522854,
-2.14249881
],
[
-1.72876666,
1.19383207,
2.71528977
],
[
-0.33115701,
0.15169461,
-0.92138512
]
] | [
1.37577325,
-1.91018472,
-4.98514159,
-7.46152383,
5.59786329,
0.12580234
] | matpes-20240214_1186154_58 | 0 | PBE | null | -3.613051 | [
0.7208248768,
0.6185751959,
3.0805940569,
3.4331716693,
0.9907707905
] | [
6.151479,
15.221946,
6.094104,
6.420752,
7.11172
] | [
0.007653,
1.143545,
0.83968,
0.552996,
0.25346
] | {
"original_mp_id": "mp-1186154",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 627,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.841105,
0.373803,
-0.080271,
-0.491243,
-0.643394
] | {
"partial_charges": [
0.847448,
0.534327,
-0.01215,
-0.48624,
-0.883385
],
"bond_order_sums": [
0.772791,
2.465334,
1.624562,
2.095058,
2.363357
],
"spin_moments": [
0.008926,
1.297266,
0.753537,
0.500522,
0.237075
],
"dipoles": [
[
-0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:12.176503+00:00",
"license": null
} | 4 | [
"Li",
"Np",
"Rh"
] | 3 | {
"Li": 1,
"Np": 1,
"Rh": 2
} | {
"Li": 1,
"Np": 1,
"Rh": 2
} | LiNpRh2 | ABC2 | Li-Np-Rh | 62.952982 | 11.86331 | 15.738246 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.7987257312,
0,
0
],
[
-5.26172274,
2.722248373,
0
],
[
1.496195224,
-0.3637328149,
2.1414900076
... | -27.690232 | [
[
-0.07520416,
-0.72411805,
-0.39182748
],
[
-0.08942033,
1.10508183,
0.67384099
],
[
0.35054635,
-0.16763942,
0.21642633
],
[
-0.18592186,
-0.21332437,
-0.49843983
]
] | [
61.61040449,
73.45425484,
120.06805444,
-41.24985938,
40.05985061,
40.27077815
] | matpes-20240214_1185270_13 | 0 | PBE | null | -4.302457 | [
0.8267595721,
1.2974064615,
0.4447764326,
0.5731635796
] | [
2.198126,
14.43094,
15.684559,
15.686375
] | [
-0.000015,
-0.000333,
-0.000015,
0.000195
] | {
"original_mp_id": "mp-1185270",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 245,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.03214,
0.060142,
-0.031849,
0.003847
] | {
"partial_charges": [
0.582953,
0.38849,
-0.471317,
-0.500127
],
"bond_order_sums": [
0.917642,
6.434992,
4.902023,
4.706879
],
"spin_moments": [
-0.000024,
-0.000327,
0.000005,
0.000177
],
"dipoles": [
[
-0.005179,
0.014168,
0.007426
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.388621+00:00",
"license": null
} | 4 | [
"Hg",
"In",
"Pb"
] | 3 | {
"In": 2,
"Hg": 1,
"Pb": 1
} | {
"In": 2,
"Hg": 1,
"Pb": 1
} | In2HgPb | ABC2 | Hg-In-Pb | 299.595033 | 3.533005 | 74.898758 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1426305508,
0,
0
],
[
-0.1415011518,
3.1647378295,
0
],
[
0.4755477388,
-1.696278762,
30.1233690009
... | -7.79832 | [
[
-0.01518037,
-0.07640923,
-0.21676326
],
[
0.01379008,
0.08062352,
0.16095916
],
[
0.00141219,
-0.00410084,
0.05632655
],
[
-0.0000219,
-0.00011345,
-0.00052245
]
] | [
-1.36627629,
0.05244594,
1.37008421,
1.16556139,
0.16690279,
0.66798033
] | matpes-20240214_1097077_8 | 0 | PBE | null | -1.690912 | [
0.2303369813,
0.1805496316,
0.0564932864,
0.0005350743
] | [
12.963002,
12.982889,
12.052129,
14.001979
] | [
-0.001432,
-0.003843,
0.000219,
0.032347
] | {
"original_mp_id": "mp-1097077",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 290,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.037789,
0.00497,
0.034332,
-0.001513
] | {
"partial_charges": [
0.009899,
0.001338,
-0.009724,
-0.001513
],
"bond_order_sums": [
2.737401,
2.53203,
1.868865,
2.663875
],
"spin_moments": [
-0.000762,
-0.002502,
0.000055,
0.030381
],
"dipoles": [
[
0.002196,
-0.005462,
-0.015589... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:28.738259+00:00",
"license": null
} | 5 | [
"Al",
"Ni",
"Sb"
] | 3 | {
"Al": 1,
"Ni": 3,
"Sb": 1
} | {
"Al": 1,
"Ni": 3,
"Sb": 1
} | AlNi3Sb | ABC3 | Al-Ni-Sb | 72.856116 | 7.403348 | 14.571223 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5720996351,
0,
0
],
[
0.0231372336,
3.1436876908,
0
],
[
-0.3101898293,
-1.9032775464,
4.1591802924
... | -24.775723 | [
[
-0.11553089,
-0.52051592,
0.02029587
],
[
0.17361511,
1.1458876,
0.22068021
],
[
-0.14488478,
0.27266754,
-0.32309223
],
[
0.2076718,
-0.07285574,
-0.12416028
],
[
-0.12087124,
-0.82518348,
0.20627643
]
] | [
7.76143234,
37.52463972,
-0.73785723,
6.78739836,
17.86864943,
2.75621935
] | matpes-20240214_1228852_0 | 0 | PBE | null | -4.455283 | [
0.5335692381,
1.1797882663,
0.4469091361,
0.2526881685,
0.8591202465
] | [
1.421025,
16.751674,
16.522277,
16.494165,
4.81086
] | [
0.000433,
-0.000567,
0.000245,
0.000256,
0.000526
] | {
"original_mp_id": "mp-1228852",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 178,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.614908,
0.240502,
0.219423,
0.209238,
-0.054255
] | {
"partial_charges": [
0.588425,
-0.350473,
-0.234947,
-0.237556,
0.234551
],
"bond_order_sums": [
3.372876,
3.509132,
3.46693,
3.480464,
4.149859
],
"spin_moments": [
0.000917,
-0.000771,
0.000096,
0.000112,
0.000537
],
"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 14:41:30.270025+00:00",
"license": null
} | 16 | [
"Cl",
"Ni",
"O",
"Sn"
] | 4 | {
"Ni": 1,
"Sn": 3,
"Cl": 6,
"O": 6
} | {
"Ni": 1,
"Sn": 3,
"Cl": 6,
"O": 6
} | NiSn3(ClO)6 | AB3C6D6 | Cl-Ni-O-Sn | 347.398797 | 3.458454 | 21.712425 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.7665271061,
0,
0
],
[
0.151284162,
3.4541338907,
0
],
[
-1.9056697124,
-0.4538246752,
14.8635763056
... | -67.826066 | [
[
0.12561703,
0.38298925,
-0.4273572
],
[
0.25825178,
-1.40196764,
0.21409248
],
[
0.9745671,
0.38748168,
-0.85105944
],
[
-0.64030091,
-0.13842442,
-0.10475618
],
[
-0.30449906,
0.07767051,
1.49222236
],
[
-0.14905816,
0.079374... | [
-11.69939185,
-6.89499125,
23.65158901,
-8.19171151,
-4.88058405,
38.71769615
] | matpes-20240214_1211345_0 | 0 | PBE | null | -3.416992 | [
0.5874475127,
1.4415418258,
1.3506388322,
0.6634157314,
1.5249524443,
0.5967906102,
0.4425324544,
0.7937321854,
1.5146783287,
0.9930605496,
1.2751859557,
1.1975302028,
0.2778998024,
0.9367237124,
1.1332658183,
0.9247340147
] | [
14.989022,
11.908025,
11.784085,
11.741266,
7.423271,
7.430504,
7.515391,
7.363373,
6.347989,
7.494431,
6.541887,
7.009091,
7.142302,
7.109544,
7.032008,
7.167814
] | [
1.233915,
0.011128,
0.000017,
0.000058,
-0.207346,
-0.041589,
0.004854,
0.191663,
-0.01836,
-0.007902,
-0.029515,
-0.15231,
0.079156,
-0.000108,
0.06448,
-0.000896
] | {
"original_mp_id": "mp-1211345",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 67,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.498741,
0.60728,
0.691866,
0.749579,
-0.138173,
-0.116014,
-0.098218,
-0.133283,
0.280666,
-0.123926,
-0.176122,
-0.393078,
-0.430018,
-0.399696,
-0.410369,
-0.409234
] | {
"partial_charges": [
0.76126,
1.375168,
1.579084,
1.705293,
-0.294365,
-0.292058,
-0.338279,
-0.258046,
0.337169,
-0.350892,
-0.212052,
-0.663801,
-0.914338,
-0.839224,
-0.7653,
-0.829617
],
"bond_order_sums": [
2.463634,
3.803273,
3.59... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:38.749655+00:00",
"license": null
} | 5 | [
"F",
"Na",
"Ti"
] | 3 | {
"Na": 1,
"Ti": 1,
"F": 3
} | {
"Na": 1,
"Ti": 1,
"F": 3
} | NaTiF3 | ABC3 | F-Na-Ti | 80.303531 | 2.643759 | 16.060706 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.8033395355,
0,
0
],
[
-1.33876241,
5.0240866163,
0
],
[
-0.2032234087,
-0.1326330636,
5.7016666543
... | -26.998105 | [
[
0.57768776,
-0.24390325,
-0.48008787
],
[
-0.24172152,
-0.36205172,
-0.15027503
],
[
0.15234568,
0.15829143,
-0.29622573
],
[
-0.56834006,
0.92612969,
1.02613029
],
[
0.08002814,
-0.47846615,
-0.09954166
]
] | [
14.29075813,
-36.11421179,
-35.12941857,
11.58638025,
-7.33166015,
-16.28024679
] | matpes-20240214_1120777_3 | 0 | PBE | null | -4.610073 | [
0.7897444563,
0.4605359116,
0.3688022046,
1.4945467536,
0.4952200541
] | [
6.153824,
8.40794,
7.817188,
7.815857,
7.805192
] | [
0.023784,
1.151386,
0.047723,
0.040496,
0.068383
] | {
"original_mp_id": "mp-1120777",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 131,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.590042,
0.819468,
-0.442814,
-0.555456,
-0.41124
] | {
"partial_charges": [
0.797303,
1.25808,
-0.686586,
-0.673886,
-0.694911
],
"bond_order_sums": [
0.619657,
2.449591,
1.210105,
1.074382,
1.251331
],
"spin_moments": [
0.025358,
1.209837,
0.030681,
0.017274,
0.048624
],
"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 14:40:44.802024+00:00",
"license": null
} | 4 | [
"Cu",
"Mg",
"Tb"
] | 3 | {
"Tb": 1,
"Mg": 2,
"Cu": 1
} | {
"Tb": 1,
"Mg": 2,
"Cu": 1
} | TbMg2Cu | ABC2 | Cu-Mg-Tb | 95.893498 | 4.694178 | 23.973375 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.3501935287,
0,
0
],
[
-0.2117425356,
5.2882109433,
0
],
[
-2.1233859898,
-0.0582384111,
4.1684232923
... | -14.868774 | [
[
0.99681944,
0.38047851,
-0.1817318
],
[
-0.92696963,
0.4272642,
-0.0225726
],
[
0.52307838,
-0.38926779,
0.11121261
],
[
-0.59292819,
-0.41847492,
0.09309179
]
] | [
22.56963696,
44.91243832,
19.13186638,
72.88957027,
6.17951749,
-19.25187963
] | matpes-20240214_1206656_0 | 0 | PBE | null | -2.038641 | [
1.0823305131,
1.0209490261,
0.6614443654,
0.7316769632
] | [
18.174206,
7.184879,
7.109752,
19.531163
] | [
5.902843,
0.038421,
0.024629,
0.052262
] | {
"original_mp_id": "mp-1206656",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 815,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.121246,
-0.024416,
-0.035892,
-0.060937
] | {
"partial_charges": [
0.382392,
0.348103,
0.396494,
-1.126988
],
"bond_order_sums": [
3.047078,
2.388385,
2.43172,
3.53903
],
"spin_moments": [
6.009849,
0.005774,
0.001804,
0.00073
],
"dipoles": [
[
0.12587,
-0.079679,
-0.07324
],... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:36.636340+00:00",
"license": null
} | 112 | [
"H",
"I",
"O",
"Sc"
] | 4 | {
"Sc": 4,
"H": 64,
"I": 12,
"O": 32
} | {
"Sc": 1,
"H": 16,
"I": 3,
"O": 8
} | ScH16I3O8 | AB3C8D16 | H-I-O-Sc | 1,712.825302 | 2.209592 | 15.293083 | {
"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": [
[
8.904759,
0,
0
],
[
0,
13.27807,
0
],
[
0,
5.380722,
14.486249
]
],
"pbc": [
true,
... | -501.701545 | [
[
0.00101894,
-0.06637681,
0.05682891
],
[
0.00101894,
0.06637681,
-0.05682891
],
[
-0.00101894,
0.06637681,
-0.05682891
],
[
-0.00101894,
-0.06637681,
0.05682891
],
[
-0.03329424,
-0.12904846,
0.06809326
],
[
-0.03329424,
0.129... | [
-1.04423514,
-1.05488837,
-0.62789138,
-0.01798447,
0,
0
] | matpes-20240214_736217_0 | 2.7462 | PBE | null | -3.302821 | [
0.0873867505,
0.0873867505,
0.0873867505,
0.0873867505,
0.1496619641,
0.1496619641,
0.1496619641,
0.1496619641,
0.1385857892,
0.1385857892,
0.1385857892,
0.1385857892,
0.0357653041,
0.0357653041,
0.0357653041,
0.0357653041,
0.0441975783,
0.0441975783,
0.0441975783,
0.0441975783... | [
8.949649,
8.949652,
8.949659,
8.949656,
0.400165,
0.400164,
0.400165,
0.400165,
0.395973,
0.395946,
0.395946,
0.395945,
0.439661,
0.43966,
0.43966,
0.439527,
0.408544,
0.408544,
0.408542,
0.408295,
0.38797,
0.38779,
0.387962,
0.387963,
0.43591,
0.435925,
0.435917,... | [
0.000036,
0.000036,
0.000036,
0.000036,
0.000026,
0.000026,
0.000026,
0.000026,
0.00003,
0.00003,
0.00003,
0.00003,
0.000035,
0.000035,
0.000035,
0.000035,
0.000021,
0.000021,
0.000021,
0.000021,
0.000016,
0.000016,
0.000016,
0.000016,
0.000022,
0.000022,
0.000022... | {
"original_mp_id": "mp-736217",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.130477,
1.13044,
1.130454,
1.13044,
0.307409,
0.307367,
0.307375,
0.307348,
0.28755,
0.287572,
0.28758,
0.287624,
0.242032,
0.242034,
0.24204,
0.241964,
0.274238,
0.274245,
0.274247,
0.274287,
0.258443,
0.258416,
0.258445,
0.258446,
0.282139,
0.282151,
0.282131,... | {
"partial_charges": [
1.784733,
1.784698,
1.784713,
1.784673,
0.393307,
0.393225,
0.393255,
0.393208,
0.386232,
0.386272,
0.386269,
0.386348,
0.337626,
0.337627,
0.337631,
0.337521,
0.381391,
0.381403,
0.381403,
0.381474,
0.36416,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:30.770164+00:00",
"license": null
} | 4 | [
"Dy",
"Li",
"Rh"
] | 3 | {
"Li": 1,
"Dy": 2,
"Rh": 1
} | {
"Li": 1,
"Dy": 2,
"Rh": 1
} | LiDy2Rh | ABC2 | Dy-Li-Rh | 83.669722 | 8.630118 | 20.917431 | {
"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,
3.47146489,
3.47146489
],
[
3.47146489,
0,
3.47146489
],
[
3.47146489,
3.47146489,
0
]
],
... | -20.986349 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
12.31383723,
12.31383723,
12.31383723,
0,
0,
0
] | mp-1185331 | 0 | PBE | 0.950623 | -2.054009 | [
0,
0,
0,
0
] | [
2.209838,
19.163881,
19.163304,
17.462975
] | [
0.010086,
0.371781,
0.371758,
0.07389
] | {
"original_mp_id": "mp-1185331",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.025897,
0.105157,
0.105155,
-0.184415
] | {
"partial_charges": [
0.389756,
0.630399,
0.630396,
-1.65055
],
"bond_order_sums": [
0.890612,
3.158723,
3.158724,
4.366118
],
"spin_moments": [
0.014966,
0.444765,
0.444765,
-0.076981
],
"dipoles": [
[
0,
0,
0
],
[
-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 14:40:23.185356+00:00",
"license": null
} | 4 | [
"Ru",
"Sn",
"Ti"
] | 3 | {
"Ti": 1,
"Sn": 1,
"Ru": 2
} | {
"Ti": 1,
"Sn": 1,
"Ru": 2
} | TiSnRu2 | ABC2 | Ru-Sn-Ti | 65.536355 | 9.342433 | 16.384089 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9653753936,
0,
0
],
[
1.3849354038,
10.1800780303,
0
],
[
1.5537722046,
1.2279732471,
2.1709583644
... | -28.962996 | [
[
0.37385932,
-0.0823747,
0.20912422
],
[
0.98801095,
-1.30138219,
0.30645874
],
[
-0.78001884,
-0.01677494,
0.27190548
],
[
-0.58185143,
1.40053183,
-0.78748844
]
] | [
64.05836234,
107.1732401,
35.67371489,
44.99621187,
3.7922352,
-57.65708407
] | matpes-20240214_865888_5 | 0 | PBE | null | -5.625088 | [
0.4362216429,
1.6624314124,
0.8262223547,
1.7088529886
] | [
9.1328,
14.146686,
14.189309,
14.531205
] | [
0.000169,
0.00014,
-0.000162,
-0.000199
] | {
"original_mp_id": "mp-865888",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 320,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.190136,
-0.243887,
0.119013,
-0.065263
] | {
"partial_charges": [
0.272923,
-0.028501,
0.011886,
-0.256307
],
"bond_order_sums": [
3.583078,
4.449981,
4.485422,
4.822634
],
"spin_moments": [
0.000218,
0.000113,
-0.000148,
-0.000235
],
"dipoles": [
[
0.001169,
-0.006368,
-0.00419... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.150125+00:00",
"license": null
} | 4 | [
"Co",
"Ga",
"Ni"
] | 3 | {
"Ga": 1,
"Co": 2,
"Ni": 1
} | {
"Ga": 1,
"Co": 2,
"Ni": 1
} | GaCo2Ni | ABC2 | Co-Ga-Ni | 48.888224 | 8.36525 | 12.222056 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.5835793541,
0,
0
],
[
-0.9074317108,
8.7227531437,
0
],
[
-0.5804069961,
-2.2673021266,
2.1693462478
... | -21.65736 | [
[
-0.12558021,
-0.01855722,
0.21376607
],
[
-0.4276131,
-1.2023421,
-0.13396057
],
[
0.20242915,
0.12579323,
-0.01408608
],
[
0.35076416,
1.09510609,
-0.06571942
]
] | [
35.69835549,
81.7873484,
-45.23357303,
-15.81990515,
40.08057986,
-96.63086912
] | matpes-20240214_1018060_5 | 0 | PBE | null | -4.4606 | [
0.2486175622,
1.2831309064,
0.23874655,
1.1517863892
] | [
12.815411,
9.046815,
9.042036,
16.095737
] | [
-0.084184,
1.356579,
1.384459,
0.679782
] | {
"original_mp_id": "mp-1018060",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 307,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.280628,
0.120187,
0.127829,
0.032611
] | {
"partial_charges": [
0.120786,
-0.045113,
-0.047455,
-0.028218
],
"bond_order_sums": [
3.67409,
3.709978,
3.633469,
3.715266
],
"spin_moments": [
-0.059333,
1.464698,
1.493297,
0.437975
],
"dipoles": [
[
-0.003971,
-0.006058,
0.014221... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:38.230536+00:00",
"license": null
} | 18 | [
"Ce",
"Cu",
"Zn"
] | 3 | {
"Ce": 4,
"Zn": 4,
"Cu": 10
} | {
"Ce": 2,
"Zn": 2,
"Cu": 5
} | Ce2Zn2Cu5 | A2B2C5 | Ce-Cu-Zn | 298.031349 | 8.121076 | 16.557297 | {
"crystal_system": "Trigonal",
"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.721354,
-2.609774,
0
],
[
12.721354,
2.609774,
0
],
[
12.185961,
0,
4.488443
]
],
"pbc... | -68.4458 | [
[
0.0715346,
0,
0.00853283
],
[
0.11870152,
0,
0.01415902
],
[
-0.11870152,
0,
-0.01415902
],
[
-0.0715346,
0,
-0.00853283
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0... | [
13.69531116,
15.73121739,
15.70225371,
0,
-0.24284903,
0
] | mp-640899 | 0 | PBE | -0.161542 | -3.348977 | [
0.0720417114,
0.1195429994,
0.1195429994,
0.0720417114,
0,
0,
0,
0,
0.0092402409,
0.0092402409,
0.0092402397,
0.0781705634,
0.0092402397,
0.0092402409,
0.0092402409,
0.1082065607,
0.0781705634,
0.1082065607
] | [
10.668557,
11.014058,
11.013427,
10.668559,
12.179316,
12.364242,
12.158131,
12.179316,
17.400142,
17.403841,
17.401045,
17.329917,
17.393647,
17.404494,
17.400795,
17.345301,
17.329917,
17.345301
] | [
-0.007779,
0.119104,
0.119097,
-0.007779,
-0.000192,
0.001894,
-0.000186,
-0.000192,
0.002584,
0.002588,
0.002593,
-0.000106,
0.002584,
0.002593,
0.002588,
-0.000236,
-0.000106,
-0.000236
] | {
"original_mp_id": "mp-640899",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.02674,
-0.074359,
-0.074319,
-0.026707,
0.013187,
-0.011712,
0.013197,
0.013208,
0.024543,
0.024543,
0.024553,
0.008098,
0.024562,
0.024572,
0.024564,
0.005336,
0.008127,
0.005347
] | {
"partial_charges": [
0.941383,
0.694916,
0.694968,
0.941422,
-0.142386,
-0.37718,
-0.142375,
-0.142358,
-0.26906,
-0.269064,
-0.269044,
-0.207269,
-0.269034,
-0.269017,
-0.269027,
-0.219836,
-0.20723,
-0.219809
],
"bond_order_sums": [
3... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:50.504093+00:00",
"license": null
} | 4 | [
"Be",
"Mn",
"Ru"
] | 3 | {
"Mn": 1,
"Be": 1,
"Ru": 2
} | {
"Mn": 1,
"Be": 1,
"Ru": 2
} | MnBeRu2 | ABC2 | Be-Mn-Ru | 48.016913 | 9.202033 | 12.004228 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5941274163,
0,
0
],
[
-0.1527847968,
2.6249362997,
0
],
[
1.7251228827,
0.0957686993,
3.9817357067
... | -30.536764 | [
[
-0.20367599,
0.26397392,
0.34847535
],
[
0.33136639,
0.14722078,
0.22517269
],
[
-1.25897646,
-0.5427095,
0.77698387
],
[
1.13128606,
0.1315148,
-1.35063192
]
] | [
83.99571874,
100.71567409,
91.47990354,
40.67087052,
-24.9137446,
49.09273836
] | matpes-20240214_1185984_0 | 0 | PBE | null | -5.492632 | [
0.4822874754,
0.4268259397,
1.5758360519,
1.7667232029
] | [
12.723533,
2.732541,
14.729056,
14.814871
] | [
2.405571,
-0.019497,
-0.119857,
0.008719
] | {
"original_mp_id": "mp-1185984",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 14,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.17185,
0.137204,
0.023783,
0.010864
] | {
"partial_charges": [
0.004847,
0.37638,
-0.17626,
-0.204966
],
"bond_order_sums": [
4.183923,
2.240375,
5.151107,
5.047
],
"spin_moments": [
2.376697,
-0.009916,
-0.11749,
0.025645
],
"dipoles": [
[
0.024252,
-0.00207,
-0.010264
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:15.368862+00:00",
"license": null
} | 28 | [
"In",
"O",
"Sr"
] | 3 | {
"Sr": 4,
"In": 8,
"O": 16
} | {
"Sr": 1,
"In": 2,
"O": 4
} | SrIn2O4 | AB2C4 | In-O-Sr | 373.975266 | 6.771426 | 13.356259 | {
"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": [
[
3.28188125,
0,
0
],
[
0,
9.8640907,
0
],
[
0,
0,
11.55215373
]
],
"pbc": [
true,
... | -161.079882 | [
[
0,
0.01010728,
0.0083481
],
[
0,
-0.01010728,
-0.0083481
],
[
0,
0.01010728,
-0.0083481
],
[
0,
-0.01010728,
0.0083481
],
[
0,
-0.01442625,
0.00273799
],
[
0,
0.01442625,
-0.00273799
],
[
0,
-0.01442625,
-0... | [
50.79470715,
44.05077452,
46.55478409,
0,
0,
0
] | mp-540688 | 2.0003 | PBE | -1.958284 | -4.808666 | [
0.0131090763,
0.0131090763,
0.0131090763,
0.0131090763,
0.014683776,
0.014683776,
0.014683776,
0.014683776,
0.0856134837,
0.0856134837,
0.0856134837,
0.0856134837,
0.1508112667,
0.1508112667,
0.1508112667,
0.1508112667,
0.2182957542,
0.2182957542,
0.2182957542,
0.2182957542,
... | [
8.444198,
8.444198,
8.444198,
8.444198,
11.217893,
11.217893,
11.217893,
11.217893,
11.21931,
11.21931,
11.21931,
11.21931,
7.278421,
7.278421,
7.278421,
7.278421,
7.289202,
7.289202,
7.289202,
7.289202,
7.269797,
7.269797,
7.269797,
7.269797,
7.28118,
7.28118,
7.... | [
0,
0,
0,
0,
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,
0,
0,
0,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-540688",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | null | null |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.207261+00:00",
"license": null
} | 2 | [
"Mg",
"Y"
] | 2 | {
"Y": 1,
"Mg": 1
} | {
"Y": 1,
"Mg": 1
} | YMg | AB | Mg-Y | 55.95454 | 3.35971 | 27.97727 | {
"crystal_system": "Monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.5108572543,
0,
0
],
[
-0.05414807,
4.4981217374,
0
],
[
-0.3343725033,
0.0178141069,
3.5431615628
... | -8.001858 | [
[
-0.33968775,
-0.1354804,
-0.15543725
],
[
0.33968775,
0.1354804,
0.15543725
]
] | [
0.9018309,
-8.38132677,
-0.07133076,
-0.40742386,
21.80283025,
5.20550076
] | matpes-20240214_1094402_26 | 0 | PBE | null | -2.867558 | [
0.3973706645,
0.3973706645
] | [
10.412016,
8.587984
] | [
0.133717,
0.043793
] | {
"original_mp_id": "mp-1094402",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 75,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.004924,
-0.004924
] | {
"partial_charges": [
0.069063,
-0.069063
],
"bond_order_sums": [
2.914544,
2.147275
],
"spin_moments": [
0.150302,
0.027207
],
"dipoles": [
[
-0.004375,
-0.003441,
0.001902
],
[
-0.004346,
0.003004,
-0.001824
]
],
"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 14:41:36.532226+00:00",
"license": null
} | 5 | [
"Co",
"Si",
"Tb"
] | 3 | {
"Tb": 1,
"Co": 1,
"Si": 3
} | {
"Tb": 1,
"Co": 1,
"Si": 3
} | TbCoSi3 | ABC3 | Co-Si-Tb | 79.375038 | 6.320297 | 15.875008 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0290995736,
0,
0
],
[
-0.0539841251,
3.9381006384,
0
],
[
-0.4276420579,
-0.0603560718,
5.002523474
... | -35.063045 | [
[
-0.2077987,
0.18116033,
0.52239828
],
[
-0.21638438,
0.63757733,
-0.22785805
],
[
0.73191535,
-0.25680465,
0.03717106
],
[
-0.00314595,
-0.94724854,
-0.75890432
],
[
-0.30458631,
0.38531552,
0.42719303
]
] | [
43.17260567,
-6.05494924,
43.30851698,
30.45430757,
32.58947277,
3.72867736
] | matpes-20240214_1069044_5 | 0 | PBE | null | -4.892508 | [
0.590677008,
0.7108068251,
0.7765503174,
1.2137649939,
0.6509491187
] | [
17.639396,
9.638687,
4.122658,
4.31045,
4.288809
] | [
5.846305,
0.00967,
-0.029429,
-0.017973,
-0.021809
] | {
"original_mp_id": "mp-1069044",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 599,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.996158,
0.419492,
-0.482093,
-0.448288,
-0.485268
] | {
"partial_charges": [
1.119891,
-0.280529,
-0.153617,
-0.33256,
-0.353186
],
"bond_order_sums": [
2.978933,
4.57002,
4.522164,
4.595316,
4.605278
],
"spin_moments": [
5.854825,
0.009716,
-0.030958,
-0.021643,
-0.025175
],
"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 14:40:58.733562+00:00",
"license": null
} | 4 | [
"Pb",
"Rh",
"Yb"
] | 3 | {
"Yb": 1,
"Rh": 2,
"Pb": 1
} | {
"Yb": 1,
"Rh": 2,
"Pb": 1
} | YbRh2Pb | ABC2 | Pb-Rh-Yb | 82.476799 | 11.799204 | 20.6192 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0721516408,
0,
0
],
[
1.7037083097,
4.6004253129,
0
],
[
-1.2513117976,
1.6874353048,
3.5346106617
... | -21.880581 | [
[
0.04985264,
0.68860098,
-0.74753988
],
[
-0.3287212,
-0.55587706,
0.27777168
],
[
0.28060126,
0.42883845,
-0.44944586
],
[
-0.0017327,
-0.56156237,
0.91921407
]
] | [
15.01989369,
31.30956637,
34.72645106,
-54.78581672,
-14.79390463,
25.88269899
] | matpes-20240214_866027_5 | 0 | PBE | null | -4.132288 | [
1.0175816761,
0.7030035842,
0.6816458497,
1.0771767748
] | [
22.715957,
15.671342,
15.654184,
13.958518
] | [
0.000082,
0.000017,
0.000016,
-0.000002
] | {
"original_mp_id": "mp-866027",
"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"
} | [
0.303485,
-0.03001,
-0.014226,
-0.259249
] | {
"partial_charges": [
1.046694,
-0.537528,
-0.512047,
0.00288
],
"bond_order_sums": [
2.85105,
4.034098,
4.006881,
3.962448
],
"spin_moments": [
0.000092,
0.000012,
0.000011,
-0.000002
],
"dipoles": [
[
-0.001772,
0.008919,
-0.015281
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:16.190891+00:00",
"license": null
} | 2 | [
"Ca",
"Ni"
] | 2 | {
"Ca": 1,
"Ni": 1
} | {
"Ca": 1,
"Ni": 1
} | CaNi | AB | Ca-Ni | 39.31271 | 4.172029 | 19.656355 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.4911585183,
0,
0
],
[
-2.6961917515,
2.3209716679,
0
],
[
-0.1888752533,
0.4127356754,
3.7714187755
... | -7.131072 | [
[
-0.03054816,
-0.08549054,
-0.04984074
],
[
0.03054816,
0.08549054,
0.04984074
]
] | [
33.52552774,
40.8450886,
-24.59842929,
-29.85689492,
24.53203761,
45.41147195
] | matpes-20240214_1059707_20 | 0 | PBE | null | -3.410493 | [
0.1035660266,
0.1035660266
] | [
8.860941,
17.139059
] | [
-0.000199,
0.000469
] | {
"original_mp_id": "mp-1059707",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 479,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.01167,
-0.01167
] | {
"partial_charges": [
0.91329,
-0.91329
],
"bond_order_sums": [
1.984875,
2.602608
],
"spin_moments": [
-0.000242,
0.000511
],
"dipoles": [
[
0.001015,
0.002853,
0.002054
],
[
-0.005444,
0.000706,
0.011503
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:02.221352+00:00",
"license": null
} | 4 | [
"As",
"Tc"
] | 2 | {
"Tc": 1,
"As": 3
} | {
"Tc": 1,
"As": 3
} | TcAs3 | AB3 | As-Tc | 79.078234 | 6.777637 | 19.769559 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9495987149,
0,
0
],
[
0.2292144458,
6.3301267987,
0
],
[
0.337638696,
-3.725076809,
4.2352750239
... | -23.27865 | [
[
0.06591491,
0.04672603,
-0.8868913
],
[
0.14033241,
-0.30199315,
0.61787548
],
[
-0.62860769,
0.2264614,
0.19344308
],
[
0.42236037,
0.02880572,
0.07557273
]
] | [
44.2923076,
-28.20928986,
-9.37920002,
-7.56521241,
5.10492759,
40.20539062
] | matpes-20240214_1187399_6 | 0 | PBE | null | -3.692915 | [
0.8905640209,
0.7018996771,
0.6955951544,
0.4300340558
] | [
12.847124,
5.058423,
5.117131,
4.977322
] | [
-0.000121,
-0.000124,
-0.000263,
-0.00022
] | {
"original_mp_id": "mp-1187399",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 83,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.34813,
-0.159265,
-0.081888,
-0.106976
] | {
"partial_charges": [
-0.048699,
-0.004259,
0.018477,
0.034481
],
"bond_order_sums": [
4.947075,
3.464718,
3.036632,
3.352604
],
"spin_moments": [
-0.000074,
-0.000125,
-0.000293,
-0.000235
],
"dipoles": [
[
0.036502,
-0.130611,
0.0086... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.475875+00:00",
"license": null
} | 12 | [
"Ce",
"Cs",
"O"
] | 3 | {
"Cs": 4,
"Ce": 2,
"O": 6
} | {
"Cs": 2,
"Ce": 1,
"O": 3
} | Cs2CeO3 | AB2C3 | Ce-Cs-O | 390.782666 | 3.857696 | 32.565222 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.3137263136,
0,
0
],
[
-0.3133634487,
20.7721136608,
0
],
[
0.4114194732,
9.3477252586,
2.2628662116
... | -68.334973 | [
[
0.24648167,
-0.10051055,
-0.29576274
],
[
0.05984112,
-0.13435171,
0.01945987
],
[
-0.77050553,
-0.07009963,
-0.62806278
],
[
-0.09321536,
0.11347241,
0.08301998
],
[
0.46575532,
0.8921627,
-0.73774061
],
[
0.25007304,
-0.4517... | [
8.35587745,
16.07528402,
-2.39256099,
7.30528571,
4.21127886,
-1.19358869
] | matpes-20240214_768223_1 | 1.4697 | PBE | null | -4.63688 | [
0.3979085104,
0.1483577708,
0.9965217436,
0.1686932371,
1.2478555642,
0.5445537232,
0.9705498618,
0.6036265507,
1.1105092743,
0.9721914276,
0.5410703398,
0.599128937
] | [
8.173358,
8.158988,
8.183005,
8.197281,
10.018981,
10.013032,
7.196024,
7.206884,
7.202282,
7.20171,
7.230899,
7.217558
] | [
-0.000003,
-0.000001,
-0.000003,
-0.000005,
0.000028,
0.000012,
-0.000002,
-0.000005,
0,
-0.000001,
-0.000001,
-0.000004
] | {
"original_mp_id": "mp-768223",
"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"
} | [
0.838536,
0.715132,
0.895988,
0.915965,
1.220953,
1.255288,
-0.891362,
-1.069638,
-1.053853,
-0.964143,
-0.915097,
-0.94777
] | {
"partial_charges": [
0.817189,
0.81518,
0.805197,
0.813053,
1.718817,
1.720374,
-1.077992,
-1.110433,
-1.099423,
-1.105226,
-1.170754,
-1.125982
],
"bond_order_sums": [
0.938298,
0.741842,
0.946566,
1.079646,
3.77727,
3.862476,
1.654141... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:41.940748+00:00",
"license": null
} | 12 | [
"Ca",
"N",
"V"
] | 3 | {
"Ca": 4,
"V": 2,
"N": 6
} | {
"Ca": 2,
"V": 1,
"N": 3
} | Ca2VN3 | AB2C3 | Ca-N-V | 196.181489 | 2.930639 | 16.348457 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.7957401624,
0,
0
],
[
0.3043770084,
6.2008851879,
0
],
[
1.7071115516,
-1.6670989311,
5.4587779663
... | -85.255775 | [
[
0.44386185,
-1.23497264,
-0.28862415
],
[
0.19207308,
0.62891644,
0.52897929
],
[
0.82474983,
0.02851564,
-0.69460039
],
[
-0.01977891,
1.12670035,
1.10504128
],
[
-2.12002215,
-1.1396403,
0.06930355
],
[
-1.50952825,
1.706666... | [
14.11321662,
6.93130633,
-32.19648033,
-2.4877143,
6.16172694,
-30.02530152
] | matpes-20240214_1392290_2 | 0.5858 | PBE | null | -4.931161 | [
1.3436795241,
0.8439473004,
1.0786543124,
1.5782778952,
2.4079196232,
2.3298538284,
0.3388454989,
1.3088381859,
1.0497940423,
1.0988853055,
1.3035740695,
1.0934452187
] | [
8.589977,
8.563411,
8.575792,
8.584394,
9.22482,
9.261449,
6.515356,
6.582436,
6.548286,
6.594359,
6.484691,
6.475029
] | [
-0.000006,
-0.00002,
-0.000018,
-0.000002,
0.00007,
0.000075,
-0.000017,
-0.000021,
-0.000012,
-0.000022,
-0.000012,
-0.000023
] | {
"original_mp_id": "mp-1392290",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 17,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.74102,
0.790013,
0.811871,
0.748066,
1.542798,
1.451671,
-1.008912,
-1.045592,
-0.987151,
-1.10428,
-1.057792,
-0.881713
] | {
"partial_charges": [
1.219696,
1.285285,
1.289397,
1.222871,
1.788198,
1.662874,
-1.386066,
-1.46352,
-1.427248,
-1.480109,
-1.370751,
-1.340626
],
"bond_order_sums": [
1.642112,
1.633329,
1.704127,
1.547634,
3.853408,
3.889698,
2.41962... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:03.301066+00:00",
"license": null
} | 4 | [
"In",
"Tc"
] | 2 | {
"In": 1,
"Tc": 3
} | {
"In": 1,
"Tc": 3
} | InTc3 | AB3 | In-Tc | 65.867018 | 10.306498 | 16.466755 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.0269551533,
0,
0
],
[
0.7056176589,
8.0354914476,
0
],
[
-0.0695766422,
-1.1781268218,
2.7080056985
... | -32.429751 | [
[
0.12810022,
-0.06547735,
0.18792325
],
[
-0.3056616,
-0.24182435,
0.06201883
],
[
0.85406253,
-0.09630897,
0.07750591
],
[
-0.67650115,
0.40361066,
-0.327448
]
] | [
-57.60884902,
-18.08160578,
-3.76268611,
14.5660843,
-38.4957039,
-97.74766194
] | matpes-20240214_985564_5 | 0 | PBE | null | -5.506084 | [
0.2366687508,
0.3946572757,
0.8629631446,
0.8530988006
] | [
12.805132,
12.954994,
13.125048,
13.114826
] | [
0.000032,
-0.000024,
0.001421,
0.001749
] | {
"original_mp_id": "mp-985564",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 34,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.174327,
0.02175,
0.074933,
0.077644
] | {
"partial_charges": [
0.189962,
0.034135,
-0.115276,
-0.108821
],
"bond_order_sums": [
3.724188,
5.407401,
4.798814,
4.777322
],
"spin_moments": [
0.000036,
-0.000034,
0.001431,
0.001745
],
"dipoles": [
[
0.007387,
-0.00258,
0.011594
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:00.475083+00:00",
"license": null
} | 18 | [
"O",
"Th",
"Ti"
] | 3 | {
"Th": 2,
"Ti": 4,
"O": 12
} | {
"Th": 1,
"Ti": 2,
"O": 6
} | ThTi2O6 | AB2C6 | O-Th-Ti | 219.347346 | 6.416162 | 12.185964 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.29764696,
5.41257707,
0.00985861
],
[
-4.29764288,
5.41257379,
0.00985737
],
[
0.00000194,
2.19985765,
... | -165.266033 | [
[
-0.03337704,
-1e-8,
0
],
[
0.03337704,
1e-8,
0
],
[
-0.03836621,
0.07947614,
-0.05233684
],
[
-0.03836624,
-0.07947617,
0.05233683
],
[
0.03836621,
-0.07947614,
0.05233684
],
[
0.03836624,
0.07947617,
-0.05233683
],
[
... | [
33.39470396,
34.92572639,
34.49242951,
1.05149098,
0.00001334,
0.00002614
] | mp-4733 | 3.1956 | PBE | -3.31788 | -7.499637 | [
0.03337704,
0.03337704,
0.1026039362,
0.1026039655,
0.1026039362,
0.1026039655,
0.2085649858,
0.2085650015,
0.2085649858,
0.2085650015,
0.1874024109,
0.187402361,
0.2415751228,
0.2415750654,
0.2415751228,
0.2415750654,
0.187402361,
0.1874024109
] | [
9.206561,
9.206545,
7.829928,
7.829928,
7.829928,
7.829928,
7.164643,
7.164849,
7.164851,
7.16467,
7.168966,
7.168966,
7.23306,
7.23306,
7.233086,
7.233085,
7.168973,
7.168972
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | {
"original_mp_id": "mp-4733",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
1.556782,
1.556771,
1.436039,
1.436037,
1.436035,
1.436047,
-0.752807,
-0.752806,
-0.752809,
-0.752803,
-0.709203,
-0.709203,
-0.75242,
-0.752422,
-0.752421,
-0.752412,
-0.709203,
-0.709203
] | {
"partial_charges": [
2.587505,
2.587485,
2.154492,
2.154493,
2.154485,
2.154501,
-1.129865,
-1.129861,
-1.129867,
-1.129866,
-1.122867,
-1.122876,
-1.195488,
-1.195492,
-1.195522,
-1.195506,
-1.122875,
-1.122876
],
"bond_order_sums": [
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:51.309129+00:00",
"license": null
} | 4 | [
"F",
"Tl"
] | 2 | {
"Tl": 3,
"F": 1
} | {
"Tl": 3,
"F": 1
} | Tl3F | AB3 | F-Tl | 114.134146 | 9.197133 | 28.533536 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.2163186154,
0,
0
],
[
0.339109482,
3.4521470512,
0
],
[
-2.0899836453,
0.9702758902,
3.2361740937
... | -11.140457 | [
[
-0.16455812,
-0.0672095,
-0.41154677
],
[
0.02030705,
-0.00915763,
-0.27027702
],
[
0.01778476,
-0.00088232,
0.32677588
],
[
0.1264663,
0.07724944,
0.35504791
]
] | [
3.89848,
6.11326073,
21.53040198,
-3.34304401,
13.13756671,
-2.9537478
] | matpes-20240214_979262_6 | 0 | PBE | null | -2.541078 | [
0.4482936935,
0.2711934844,
0.3272606789,
0.3847339593
] | [
12.553823,
12.659104,
13.011666,
7.775408
] | [
-0.000075,
-0.000047,
-0.000119,
0.000001
] | {
"original_mp_id": "mp-979262",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 47,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.180564,
0.149568,
0.006272,
-0.336405
] | {
"partial_charges": [
0.323878,
0.265673,
-0.132008,
-0.457542
],
"bond_order_sums": [
1.87634,
1.957428,
2.195711,
1.175603
],
"spin_moments": [
-0.000067,
-0.000049,
-0.00012,
-0.000004
],
"dipoles": [
[
0.166689,
-0.008109,
0.181259... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:52.432136+00:00",
"license": null
} | 5 | [
"Al",
"O",
"Rb"
] | 3 | {
"Rb": 1,
"Al": 1,
"O": 3
} | {
"Rb": 1,
"Al": 1,
"O": 3
} | RbAlO3 | ABC3 | Al-O-Rb | 88.387551 | 3.014332 | 17.67751 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.1744238374,
0,
0
],
[
-0.4604697805,
4.2636192161,
0
],
[
1.1171464704,
1.8278057642,
6.5305202329
... | -27.264781 | [
[
0.34063755,
-0.37062398,
-0.47047429
],
[
0.74106397,
-0.22028708,
-0.11518667
],
[
0.24431393,
2.48108729,
1.95610155
],
[
-0.68121772,
-2.32133382,
-1.40588096
],
[
-0.64479772,
0.43115759,
0.03544037
]
] | [
-18.76654068,
22.99906856,
34.66414175,
5.09357024,
27.25818018,
1.29715221
] | matpes-20240214_975427_23 | 1.7793 | PBE | null | -4.449078 | [
0.6890153355,
0.7816458112,
3.168882565,
2.7980617505,
0.7764772933
] | [
8.149673,
0.573338,
6.863661,
6.804444,
7.608884
] | [
0.000006,
-0.000014,
-0.000013,
-0.00002,
-0.000008
] | {
"original_mp_id": "mp-975427",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 45,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.076536,
0.347326,
-0.524381,
-0.339708,
-0.559774
] | {
"partial_charges": [
0.847942,
1.67534,
-0.703869,
-0.607464,
-1.211948
],
"bond_order_sums": [
0.991229,
2.543606,
2.282013,
2.113115,
1.836522
],
"spin_moments": [
0.000014,
-0.000009,
-0.000016,
-0.000025,
-0.000013
],
"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 14:40:23.487992+00:00",
"license": null
} | 4 | [
"Br",
"Re",
"Ru"
] | 3 | {
"Re": 2,
"Ru": 1,
"Br": 1
} | {
"Re": 2,
"Ru": 1,
"Br": 1
} | Re2RuBr | ABC2 | Br-Re-Ru | 135.80414 | 6.766527 | 33.951035 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.2892264582,
0,
0
],
[
-0.4747356053,
2.7662261014,
0
],
[
1.0530053518,
-0.6698153243,
11.44580543
... | -31.492317 | [
[
0.47161371,
-0.12230627,
-0.36523925
],
[
0.14023601,
0.1696299,
-0.28874314
],
[
-0.84218842,
0.06474013,
0.0671484
],
[
0.2303387,
-0.11206376,
0.58683399
]
] | [
-25.47642611,
23.4730898,
25.69766777,
-5.09322879,
-5.87524053,
9.77463123
] | matpes-20240214_631592_24 | 0 | PBE | null | -5.076966 | [
0.6089154497,
0.3630606594,
0.8473379059,
0.6403033147
] | [
12.841601,
13.008753,
13.883156,
7.266489
] | [
0.002322,
0.006797,
0.007506,
0.000446
] | {
"original_mp_id": "mp-631592",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 26,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.0534,
-0.009927,
0.160388,
-0.09706
] | {
"partial_charges": [
-0.148608,
0.016725,
0.176917,
-0.045033
],
"bond_order_sums": [
5.982255,
5.301581,
4.572317,
2.177954
],
"spin_moments": [
0.002266,
0.006896,
0.007751,
0.000158
],
"dipoles": [
[
0.058635,
-0.003962,
0.088018
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:00.806768+00:00",
"license": null
} | 7 | [
"Al",
"Cu",
"Se",
"Sn"
] | 4 | {
"Al": 1,
"Cu": 1,
"Sn": 1,
"Se": 4
} | {
"Al": 1,
"Cu": 1,
"Sn": 1,
"Se": 4
} | AlCuSnSe4 | ABCD4 | Al-Cu-Se-Sn | 196.959909 | 4.426849 | 28.13713 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.6772057334,
0,
0
],
[
1.8658372408,
6.789870012,
0
],
[
2.3780161267,
-2.8584938795,
4.3443180924
... | -27.253396 | [
[
0.01960274,
0.15331576,
-0.54592998
],
[
-0.15494766,
0.0532514,
-0.59007107
],
[
1.32115778,
-0.48004989,
-0.30999262
],
[
-0.12029733,
0.70585479,
-0.26785553
],
[
0.10980977,
-0.23750469,
1.26055887
],
[
-1.17230742,
-0.387... | [
5.84287916,
-10.4876683,
2.98420067,
-14.79817603,
-7.78359999,
6.03974058
] | matpes-20240214_1229027_0 | 0.1074 | PBE | null | -3.283677 | [
0.5673883439,
0.6123955883,
1.4394447544,
0.7644926534,
1.2874297371,
1.3990279355,
0.2810874397
] | [
1.027888,
16.603545,
12.959869,
6.851061,
6.860365,
6.73995,
6.957323
] | [
-0.000005,
-0.00006,
-0.000011,
-0.000012,
-0.000005,
-0.000016,
0.000002
] | {
"original_mp_id": "mp-1229027",
"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"
} | [
0.068598,
0.298696,
0.270595,
-0.131561,
-0.182773,
-0.149233,
-0.174323
] | {
"partial_charges": [
0.77934,
0.406635,
0.709864,
-0.429473,
-0.499224,
-0.443602,
-0.52354
],
"bond_order_sums": [
3.06579,
2.64169,
3.361579,
2.59946,
2.785688,
2.721192,
2.457326
],
"spin_moments": [
-0.00001,
-0.000063,
-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 14:40:27.781215+00:00",
"license": null
} | 2 | [
"Fe",
"O"
] | 2 | {
"Fe": 1,
"O": 1
} | {
"Fe": 1,
"O": 1
} | FeO | AB | Fe-O | 87.638474 | 1.361279 | 43.819237 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.5477402707,
0,
0
],
[
-4.3501154671,
3.4466332095,
0
],
[
-0.6066359186,
-1.697611838,
4.5833562955
... | -13.505045 | [
[
-0.30199675,
0.07763557,
-0.18150065
],
[
0.30199675,
-0.07763557,
0.18150065
]
] | [
-12.78610562,
-75.47308436,
-5.93459774,
0.08500913,
-0.50779491,
-24.86207085
] | matpes-20240214_1181437_13 | 0 | PBE | null | -4.326152 | [
0.3607932991,
0.3607932991
] | [
12.823452,
7.176548
] | [
3.64528,
0.354397
] | {
"original_mp_id": "mp-1181437",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.606195,
-0.606195
] | {
"partial_charges": [
0.930993,
-0.930993
],
"bond_order_sums": [
2.147833,
2.099056
],
"spin_moments": [
3.733843,
0.265833
],
"dipoles": [
[
-0.056124,
0.018861,
-0.028203
],
[
-0.044582,
0.0161,
-0.023364
]
],
"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 14:40:22.349987+00:00",
"license": null
} | 4 | [
"Ac",
"Mo"
] | 2 | {
"Ac": 3,
"Mo": 1
} | {
"Ac": 3,
"Mo": 1
} | Ac3Mo | AB3 | Ac-Mo | 163.820385 | 7.875328 | 40.955096 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8287218659,
0,
0
],
[
1.1328219687,
18.6628000782,
0
],
[
-1.684958446,
-7.7469073447,
2.292647675
... | -20.628748 | [
[
-0.02776344,
0.01382354,
-0.12953339
],
[
-0.21542658,
0.80813079,
-0.33711263
],
[
0.23332885,
-1.39573408,
0.64137711
],
[
0.00986117,
0.57377975,
-0.17473108
]
] | [
14.68965556,
32.47376986,
10.90753263,
-4.28841893,
-1.07335195,
-9.88670679
] | matpes-20240214_1183097_10 | 0 | PBE | null | -3.825078 | [
0.1331945869,
0.9017366081,
1.5536668148,
0.5998761493
] | [
2.444164,
10.475996,
10.527802,
21.552039
] | [
0.000197,
0.000346,
0.000397,
0.001873
] | {
"original_mp_id": "mp-1183097",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 223,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.024077,
0.078556,
0.047943,
-0.150575
] | {
"partial_charges": [
0.423939,
0.278349,
0.303028,
-1.005316
],
"bond_order_sums": [
4.062648,
3.672679,
3.872194,
5.589341
],
"spin_moments": [
0.001658,
0.000433,
0.000429,
0.000292
],
"dipoles": [
[
-0.015565,
-0.014325,
-0.017346
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:22.033791+00:00",
"license": null
} | 38 | [
"In",
"O",
"Sb"
] | 3 | {
"In": 11,
"Sb": 3,
"O": 24
} | {
"In": 11,
"Sb": 3,
"O": 24
} | In11(SbO8)3 | A3B11C24 | In-O-Sb | 467.264212 | 7.151077 | 12.296427 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.06901995,
-0.01348367,
-0.00615271
],
[
2.4834972,
7.71182404,
0.03409475
],
[
2.51251778,
1.93741014,
... | -216.9953 | [
[
0.00770598,
-0.02336751,
-0.00956524
],
[
0.02420168,
-0.01123479,
-0.06160042
],
[
-0.07146731,
0.0001423,
0.00583712
],
[
0.06421684,
-0.05502464,
0.02949465
],
[
0.03557722,
-0.02870974,
0.06186179
],
[
0.01104484,
-0.00915... | [
66.23915939,
65.99819698,
65.61906144,
-1.44139373,
-0.64971182,
-1.12776937
] | mp-674374 | 1.0934 | PBE | -1.515348 | -4.563551 | [
0.0263991755,
0.0671308689,
0.0717054295,
0.0895625364,
0.0769211857,
0.0398877008,
0.0490417672,
0.0654616432,
0.0238016537,
0.0507676238,
0.0561654472,
0.076470341,
0.0575427178,
0.1651856504,
0.2754381366,
0.2874715682,
0.0689296386,
0.2839257566,
0.0718514396,
0.0583912194,... | [
11.122241,
11.121449,
11.134835,
11.122805,
11.121206,
11.125066,
11.127609,
11.114588,
11.137596,
11.125966,
11.112733,
2.276819,
2.257415,
2.316831,
7.203064,
7.204671,
7.207835,
7.199004,
7.210066,
7.209489,
7.206834,
7.204057,
7.208102,
7.17453,
7.212205,
7.2057... | [
0,
0,
0.000001,
0,
-0.000001,
0,
-0.000001,
0.000001,
0,
0.000001,
0,
0,
-0.000001,
0.000001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.000001,
0,
0,
0,
0,
0,
-0.000001,
0,
0,
0.000001,
0
] | {
"original_mp_id": "mp-674374",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.706763,
0.708842,
0.708144,
0.716755,
0.709827,
0.714244,
0.711684,
0.713276,
0.706884,
0.704024,
0.712706,
0.926777,
0.929917,
0.959498,
-0.434659,
-0.439189,
-0.473179,
-0.436611,
-0.47255,
-0.469409,
-0.466301,
-0.465471,
-0.438043,
-0.424858,
-0.437233,
-0.439... | {
"partial_charges": [
1.559482,
1.561575,
1.542583,
1.562745,
1.558618,
1.554615,
1.549849,
1.567,
1.536309,
1.556908,
1.573168,
1.96268,
1.975309,
1.961995,
-0.959626,
-0.959105,
-1.00154,
-0.947507,
-1.004483,
-0.998827,
-0.999296,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:07.157588+00:00",
"license": null
} | 2 | [
"Co",
"Ta"
] | 2 | {
"Ta": 1,
"Co": 1
} | {
"Ta": 1,
"Co": 1
} | TaCo | AB | Co-Ta | 29.485059 | 13.509618 | 14.742529 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8389859801,
0,
0
],
[
-0.6615055924,
2.9888750059,
0
],
[
-0.8135171765,
0.8770528752,
2.5696721643
... | -18.542475 | [
[
0.13390002,
0.02812982,
-0.10445088
],
[
-0.13390002,
-0.02812982,
0.10445088
]
] | [
7.85248487,
3.55502294,
24.76328484,
-13.69988332,
35.11194648,
30.05853343
] | matpes-20240214_1009826_31 | 0 | PBE | null | -6.655199 | [
0.1721350878,
0.1721350878
] | [
10.200798,
9.799202
] | [
-0.000017,
0.001892
] | {
"original_mp_id": "mp-1009826",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 200,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.038813,
-0.038813
] | {
"partial_charges": [
0.350042,
-0.350042
],
"bond_order_sums": [
5.182351,
4.032691
],
"spin_moments": [
-0.000039,
0.001914
],
"dipoles": [
[
0.005534,
0.003686,
-0.005821
],
[
-0.007772,
-0.001937,
0.003045
]
],
"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 14:41:43.425752+00:00",
"license": null
} | 15 | [
"Ba",
"N",
"Si"
] | 3 | {
"Ba": 1,
"Si": 6,
"N": 8
} | {
"Ba": 1,
"Si": 6,
"N": 8
} | Ba(Si3N4)2 | AB6C8 | Ba-N-Si | 216.984687 | 3.198054 | 14.465646 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4597317287,
0,
0
],
[
3.6798261531,
5.317140851,
0
],
[
2.7924967243,
-0.9310323357,
5.4705086926
... | -103.740717 | [
[
-1.30202094,
1.25434825,
-0.27796286
],
[
0.63644804,
0.45774775,
-0.89475026
],
[
-0.57227174,
3.06764582,
1.90154352
],
[
0.44454255,
-0.05662343,
2.89560062
],
[
-0.50660404,
0.17730742,
0.96748137
],
[
0.37296808,
-1.90997... | [
25.81341961,
57.82875584,
21.83810922,
89.04669207,
9.76346281,
-105.57964164
] | matpes-20240214_567771_2 | 0 | PBE | null | -4.828099 | [
1.8291832636,
1.1896121797,
3.6542870139,
2.9300729073,
1.106393138,
1.9757198003,
0.7168506638,
1.0829289316,
2.6028509095,
1.9238599598,
0.817165796,
1.5762105116,
3.0322071255,
2.085222424,
1.2406948349
] | [
8.573631,
1.081241,
1.614645,
1.930406,
1.41016,
1.291964,
1.257014,
7.294566,
6.962623,
7.068672,
7.093842,
7.166074,
7.093753,
7.074157,
7.087252
] | [
-0.00447,
0.003199,
0.32428,
-0.275399,
-0.018701,
0.014955,
-0.007944,
0.016921,
-0.08114,
0.004951,
0.038706,
0.038766,
-0.056515,
0.022839,
-0.020638
] | {
"original_mp_id": "mp-567771",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 162,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.348078,
0.447965,
0.38326,
0.283715,
0.458037,
0.421185,
0.48191,
-0.454316,
-0.376795,
-0.604011,
-0.562328,
-0.391558,
-0.392917,
-0.491403,
-0.550821
] | {
"partial_charges": [
1.251124,
1.418666,
1.01815,
0.813465,
1.241416,
1.256873,
1.377829,
-0.963311,
-0.944803,
-1.082659,
-1.157725,
-1.047711,
-0.954844,
-1.127408,
-1.099063
],
"bond_order_sums": [
2.051572,
4.111497,
4.257667,
4.117... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:05.720834+00:00",
"license": null
} | 32 | [
"Cr",
"Fe",
"Li",
"O"
] | 4 | {
"Li": 8,
"Cr": 2,
"Fe": 6,
"O": 16
} | {
"Li": 4,
"Cr": 1,
"Fe": 3,
"O": 8
} | Li4CrFe3O8 | AB3C4D8 | Cr-Fe-Li-O | 301.347684 | 4.135981 | 9.417115 | {
"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": [
[
1.490845,
0.859769,
4.891488
],
[
5.962643,
0.000377,
0.000147
],
[
-2.980668,
10.331499,
-0.002789
... | -216.095378 | [
[
0.01537912,
0.02356706,
0.00500342
],
[
0.01469093,
0.00603467,
-0.01384084
],
[
-0.00997721,
-0.00251839,
-0.01703548
],
[
0.00901127,
0.00157763,
0.01811836
],
[
-0.01546573,
-0.00420232,
0.01368536
],
[
-0.01469975,
-0.0227... | [
-37.98914373,
-36.93586983,
-21.2378795,
0.52255831,
0.19823849,
0.07030173
] | mp-771065 | 0 | PBE | -1.659855 | -4.944958 | [
0.0285824747,
0.0210667871,
0.0199021252,
0.0202969671,
0.021074567,
0.0277829042,
0.0171153034,
0.0153484042,
0.0293515691,
0.0291057148,
0.1952458248,
0.0095388155,
0.0024544748,
0.1966174642,
0.0117401095,
0.0030522651,
0.542901723,
0.0763073822,
0.1396512543,
0.1411382417,
... | [
2.10283,
2.103578,
2.102653,
2.102176,
2.103478,
2.103244,
2.10439,
2.104247,
10.303059,
10.302772,
12.372052,
12.367447,
12.375169,
12.373206,
12.366525,
12.373599,
7.271279,
7.263727,
7.271745,
7.27177,
7.27392,
7.276514,
7.273117,
7.275354,
7.262858,
7.272318,
... | [
0.004695,
0.006466,
0.003136,
0.003139,
0.006462,
0.004692,
0.008132,
0.008123,
2.663832,
2.663757,
3.947196,
3.974222,
3.93295,
3.947431,
3.974094,
3.941256,
0.297747,
0.385983,
0.40404,
0.403941,
0.309804,
0.311301,
0.309614,
0.311116,
0.385831,
0.297743,
0.2837... | {
"original_mp_id": "mp-771065",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.391327,
0.389731,
0.39176,
0.391681,
0.389742,
0.391524,
0.389305,
0.389017,
0.948582,
0.948407,
0.799584,
0.803265,
0.798633,
0.799826,
0.803171,
0.798467,
-0.618837,
-0.596124,
-0.602508,
-0.601334,
-0.62042,
-0.620695,
-0.620008,
-0.620991,
-0.596938,
-0.618147... | {
"partial_charges": [
0.865817,
0.861972,
0.868465,
0.868703,
0.862251,
0.865589,
0.858625,
0.858637,
1.531319,
1.530804,
1.300624,
1.307237,
1.298107,
1.302604,
1.307158,
1.299028,
-1.120802,
-1.075716,
-1.083845,
-1.083256,
-1.1244... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:01.704402+00:00",
"license": null
} | 2 | [
"C",
"Pa"
] | 2 | {
"Pa": 1,
"C": 1
} | {
"Pa": 1,
"C": 1
} | PaC | AB | C-Pa | 39.944033 | 10.103846 | 19.972017 | {
"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": [
[
3.3402339867,
0,
0
],
[
-1.6154223005,
3.5589453275,
0
],
[
0.1007678047,
0.255687938,
3.3601116428
... | -17.859126 | [
[
-0.16606097,
0.5366158,
0.49418629
],
[
0.16606097,
-0.5366158,
-0.49418629
]
] | [
52.73181437,
-47.01495401,
57.75578716,
34.49854068,
-15.67880252,
-2.74282585
] | matpes-20240214_567580_5 | 0 | PBE | null | -7.281959 | [
0.7481663263,
0.7481663263
] | null | null | {
"original_mp_id": "mp-567580",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 124,
"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 14:40:50.725062+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 | 80.968943 | 13.3844 | 20.242236 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.8684108705,
0,
0
],
[
-2.6291370079,
2.9091193974,
0
],
[
-0.559334826,
1.0038120771,
3.5372837151
... | -40.863887 | [
[
0.28030593,
0.03522198,
0.12217833
],
[
0.32111415,
0.4741739,
0.18589366
],
[
1.08783143,
0.95966509,
-0.97108526
],
[
-1.68925151,
-1.46906097,
0.66301326
]
] | [
26.14606407,
11.25172271,
-8.14745757,
27.37594052,
-11.30286108,
-51.20083005
] | matpes-20240214_1097629_15 | 0 | PBE | null | -7.323728 | [
0.3077978989,
0.6020893934,
1.7456634519,
2.3348013578
] | [
10.53677,
9.91291,
15.254297,
15.296024
] | [
0.000088,
0.000121,
0.000039,
0.000018
] | {
"original_mp_id": "mp-1097629",
"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"
} | [
0.348337,
0.010869,
-0.175946,
-0.183261
] | {
"partial_charges": [
0.909767,
0.798534,
-0.844242,
-0.864058
],
"bond_order_sums": [
3.668934,
5.74832,
5.748471,
5.865788
],
"spin_moments": [
0.000115,
0.000177,
-0.000016,
-0.00001
],
"dipoles": [
[
0.000698,
0.005518,
0.013529
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:08.154620+00:00",
"license": null
} | 36 | [
"Sn",
"Th"
] | 2 | {
"Th": 20,
"Sn": 16
} | {
"Th": 5,
"Sn": 4
} | Th5Sn4 | A4B5 | Sn-Th | 1,112.608014 | 9.760964 | 30.905778 | {
"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": [
[
-8.313845,
0,
0
],
[
0,
0,
-8.443762
],
[
0,
-15.849088,
0
]
],
"pbc": [
true,
... | -230.319553 | [
[
0.04543637,
0.06542748,
0.07360446
],
[
0.04543637,
-0.06542748,
-0.07360446
],
[
-0.04543637,
0.06542748,
-0.07360446
],
[
-0.04543637,
-0.06542748,
0.07360446
],
[
-0.04543637,
-0.06542748,
-0.07360446
],
[
-0.04543637,
0.06... | [
0.69991387,
-0.21028593,
-1.71200427,
0,
0,
0
] | mp-1204528 | 0 | PBE | -0.557584 | -5.515599 | [
0.108456606,
0.108456606,
0.108456606,
0.108456606,
0.108456606,
0.108456606,
0.108456606,
0.108456606,
0.0702921928,
0.0702921928,
0.0702921928,
0.0702921928,
0.0702921928,
0.0702921928,
0.0702921928,
0.0702921928,
0.0340942625,
0.0340942625,
0.0340942625,
0.0340942625,
0.03... | [
10.835394,
10.835394,
10.835394,
10.835394,
10.835394,
10.835394,
10.835394,
10.835394,
10.782063,
10.782063,
10.782049,
10.782049,
10.782049,
10.782049,
10.782063,
10.782063,
11.114563,
11.114563,
11.114563,
11.114563,
15.48775,
15.48775,
15.487729,
15.487729,
15.487... | [
0.000012,
0.000012,
0.000012,
0.000012,
0.000012,
0.000012,
0.000012,
0.000012,
0.00001,
0.00001,
0.00001,
0.00001,
0.00001,
0.00001,
0.00001,
0.00001,
0.000013,
0.000013,
0.000013,
0.000013,
0.000009,
0.000009,
0.000009,
0.000009,
0.000009,
0.000009,
0.000009,
... | {
"original_mp_id": "mp-1204528",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.392349,
0.392349,
0.392349,
0.392349,
0.39235,
0.39235,
0.39235,
0.39235,
0.387391,
0.387391,
0.387391,
0.387391,
0.387393,
0.387393,
0.387393,
0.387393,
0.267477,
0.267477,
0.267477,
0.267477,
-0.474252,
-0.474252,
-0.474252,
-0.474252,
-0.474252,
-0.474252,
-0... | {
"partial_charges": [
0.837873,
0.837873,
0.837873,
0.837873,
0.837875,
0.837875,
0.837875,
0.837875,
0.798527,
0.798527,
0.798527,
0.798527,
0.79853,
0.79853,
0.79853,
0.79853,
0.521704,
0.521704,
0.521704,
0.521704,
-1.039628,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:46.154394+00:00",
"license": null
} | 10 | [
"Se",
"Tl"
] | 2 | {
"Tl": 4,
"Se": 6
} | {
"Tl": 2,
"Se": 3
} | Tl2Se3 | A2B3 | Se-Tl | 287.793615 | 7.450627 | 28.779361 | {
"crystal_system": "Monoclinic",
"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.18661658,
6.38728575,
0.09178038
],
[
-3.18661658,
6.38728575,
0.09178038
],
[
0,
2.68875015,
7.10840... | -32.03389 | [
[
-0.01848948,
0.03139383,
0.01041384
],
[
-0.01848948,
-0.03139383,
-0.01041384
],
[
0.01848948,
-0.03139383,
-0.01041384
],
[
0.01848948,
0.03139383,
0.01041384
],
[
-0.04101562,
0,
0
],
[
0.04101562,
0,
0
],
[
-0.... | [
8.83452257,
13.28454319,
10.87998699,
0.82152497,
0,
0
] | mp-1080677 | 0.6055 | PBE | -0.213638 | -2.661553 | [
0.037893027,
0.037893027,
0.037893027,
0.037893027,
0.04101562,
0.04101562,
0.2542724564,
0.2542724564,
0.2542724564,
0.2542724564
] | [
12.510604,
12.510947,
12.510947,
12.510604,
6.372888,
6.372897,
6.302256,
6.303301,
6.303301,
6.302256
] | [
0,
0,
0,
0,
0.000001,
0.000001,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1080677",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.144514,
0.144515,
0.144515,
0.144515,
-0.149142,
-0.149142,
-0.069944,
-0.069944,
-0.069943,
-0.069943
] | {
"partial_charges": [
0.318344,
0.318344,
0.318345,
0.318345,
-0.323247,
-0.323247,
-0.156721,
-0.156721,
-0.15672,
-0.15672
],
"bond_order_sums": [
1.821904,
1.821904,
1.821904,
1.821904,
2.488791,
2.488791,
2.652042,
2.652042,
2.652041... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.741621+00:00",
"license": null
} | 8 | [
"Cu",
"Fe",
"O",
"V"
] | 4 | {
"V": 1,
"Fe": 1,
"Cu": 2,
"O": 4
} | {
"V": 1,
"Fe": 1,
"Cu": 2,
"O": 4
} | VFe(CuO2)2 | ABC2D4 | Cu-Fe-O-V | 101.829403 | 4.857486 | 12.728675 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
19.5447943136,
0,
0
],
[
-2.9275141828,
2.3877575772,
0
],
[
-9.4380890084,
0.29755236,
2.1819855114
... | -51.885457 | [
[
-1.56386275,
-0.68885434,
-1.40875713
],
[
0.1498455,
0.61452481,
-0.18915047
],
[
0.01745213,
1.19808198,
-0.90467764
],
[
0.26118346,
-0.6842728,
-0.00226205
],
[
-0.45279523,
0.80494975,
-0.04490452
],
[
0.3829243,
-0.37939... | [
-42.32299326,
-49.51228218,
10.04429429,
32.76164067,
3.88542009,
-48.4576256
] | matpes-20240214_1216360_12 | 0 | PBE | null | -4.788094 | [
2.2146746158,
0.660206268,
1.5013815771,
0.7324282774,
0.9246534682,
2.0243199486,
0.9443409065,
1.7164677529
] | [
9.0618,
13.017775,
16.451331,
16.194046,
7.10484,
7.12549,
7.062401,
6.982318
] | [
-0.233217,
3.260299,
-0.012265,
0.046094,
0.041157,
0.063322,
0.048933,
0.024163
] | {
"original_mp_id": "mp-1216360",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 509,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.184437,
0.394599,
0.404389,
0.509478,
-0.62917,
-0.655709,
-0.620814,
-0.587211
] | {
"partial_charges": [
1.737236,
0.664702,
0.454068,
0.648733,
-0.898034,
-0.888768,
-0.869843,
-0.848095
],
"bond_order_sums": [
3.179587,
2.352989,
2.34089,
2.625841,
2.475978,
2.772683,
2.352263,
2.004766
],
"spin_moments": [
-0.282338,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:37.756730+00:00",
"license": null
} | 8 | [
"B",
"C",
"Mo",
"W"
] | 4 | {
"B": 2,
"Mo": 2,
"W": 2,
"C": 2
} | {
"B": 1,
"Mo": 1,
"W": 1,
"C": 1
} | BMoWC | ABCD | B-C-Mo-W | 98.696882 | 10.182327 | 12.33711 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.5284786865,
0,
0
],
[
-0.3775612892,
7.8110670989,
0
],
[
-0.2915776086,
2.7840058387,
2.7902347043
... | -74.438663 | [
[
-0.93106549,
-1.0889391,
0.97446154
],
[
-1.93939622,
0.92597867,
-0.62555784
],
[
-0.21997891,
0.35396896,
0.46082996
],
[
-0.33358642,
0.26532299,
0.19178251
],
[
1.54420555,
-0.40802839,
0.52946039
],
[
0.92461703,
-0.85106... | [
-64.72319117,
113.72127723,
23.79148956,
152.57849609,
43.42933938,
-43.07272989
] | matpes-20240214_1228641_34 | 0 | PBE | null | -6.62305 | [
1.7326992247,
2.2383066829,
0.6213284136,
0.4673935384,
1.6826723544,
1.3937748539,
1.0300687903,
0.9817945009
] | [
3.144081,
2.786949,
11.248226,
11.249529,
12.83086,
13.124164,
6.162149,
5.454043
] | [
0.000047,
-0.000042,
0.000456,
0.000254,
-0.000068,
-0.000017,
-0.000018,
-0.000106
] | {
"original_mp_id": "mp-1228641",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 823,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.952165,
-0.709162,
0.818158,
0.531687,
0.699513,
0.685641,
-0.424128,
-0.649543
] | {
"partial_charges": [
-0.558563,
-0.300528,
0.705133,
0.455747,
0.748867,
0.341674,
-0.562539,
-0.829791
],
"bond_order_sums": [
4.48723,
3.976321,
4.839031,
4.49083,
5.547296,
5.395558,
4.600632,
4.293644
],
"spin_moments": [
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 14:42:16.059606+00:00",
"license": null
} | 20 | [
"Ca",
"I",
"Na",
"O"
] | 4 | {
"Na": 2,
"Ca": 4,
"I": 2,
"O": 12
} | {
"Na": 1,
"Ca": 2,
"I": 1,
"O": 6
} | NaCa2IO6 | ABC2D6 | Ca-I-Na-O | 264.389213 | 4.095577 | 13.219461 | {
"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": [
[
-4.615267,
0,
3.160652
],
[
0,
-5.853265,
0
],
[
4.642324,
0,
6.607799
]
],
"pbc": [
... | -109.12013 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03092795,
0.0308375,
-0.00868028
],
[
-0.03092795,
0.0308375,
0.00868028
],
[
-0.03092795,
-0.0308375,
0.00868028
],
[
0.03092795,
-0.0308375,
-0.00868028
],
[
0,
0,
0
],
[
... | [
-2.30521655,
-5.38856003,
-2.38688454,
0,
-0.30009063,
0
] | mp-1189407 | 2.6639 | PBE | -1.815434 | -4.480953 | [
0,
0,
0.0445290552,
0.0445290552,
0.0445290552,
0.0445290552,
0,
0,
0.1343903611,
0.1343903611,
0.1343903611,
0.1343903611,
0.0572731966,
0.0572731966,
0.0572731966,
0.0572731966,
0.0375038896,
0.0375038896,
0.0375038896,
0.0375038896
] | [
6.136503,
6.136503,
8.404622,
8.404622,
8.404622,
8.404622,
3.776405,
3.776405,
7.216713,
7.216706,
7.216706,
7.216713,
7.209553,
7.209553,
7.209553,
7.209553,
7.212648,
7.212676,
7.212676,
7.212648
] | [
0.000001,
0.000001,
0.000003,
0.000003,
0.000003,
0.000003,
0.000004,
0.000004,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
-0.000002
] | {
"original_mp_id": "mp-1189407",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.839964,
0.839964,
0.748341,
0.748342,
0.748342,
0.748343,
1.216589,
1.216589,
-0.580471,
-0.580471,
-0.580471,
-0.580471,
-0.6095,
-0.6095,
-0.6095,
-0.6095,
-0.586647,
-0.586647,
-0.586647,
-0.586647
] | {
"partial_charges": [
0.88896,
0.88896,
1.396495,
1.396497,
1.396496,
1.396498,
2.055596,
2.055596,
-0.964431,
-0.964432,
-0.964432,
-0.964432,
-0.951784,
-0.951784,
-0.951784,
-0.951784,
-0.952559,
-0.952559,
-0.952559,
-0.952559
],
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:25.850381+00:00",
"license": null
} | 4 | [
"Be",
"Fe",
"Pt"
] | 3 | {
"Be": 2,
"Fe": 1,
"Pt": 1
} | {
"Be": 2,
"Fe": 1,
"Pt": 1
} | Be2FePt | ABC2 | Be-Fe-Pt | 562.380375 | 0.794138 | 140.595094 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.7917209885,
0,
0
],
[
1.5528715046,
16.0983545539,
0
],
[
-0.8664582278,
-0.725362757,
12.5134383083
... | -17.304432 | [
[
0.22489074,
0.10257564,
0.94620332
],
[
-0.12571688,
0.16592305,
0.13003255
],
[
0.1820357,
-1.67507768,
0.32741428
],
[
-0.28120956,
1.40657899,
-1.40365016
]
] | [
-7.5136356,
6.99394997,
-4.10627691,
-4.6890872,
-0.3246262,
-0.60697263
] | matpes-20240214_1097456_10 | 0 | PBE | null | -3.352727 | [
0.9779562003,
0.2454458321,
1.7164563323,
2.0069322468
] | [
2.983385,
3.112449,
14.309142,
11.595024
] | [
-0.026011,
-0.053329,
2.84177,
0.14668
] | {
"original_mp_id": "mp-1097456",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 164,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.064186,
0.051479,
-0.071804,
-0.043862
] | {
"partial_charges": [
0.175411,
0.041641,
0.011058,
-0.22811
],
"bond_order_sums": [
2.281536,
2.441668,
3.317399,
4.013235
],
"spin_moments": [
-0.049782,
-0.096808,
2.668686,
0.38703
],
"dipoles": [
[
0.006554,
0.173403,
-0.014901
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:58.856531+00:00",
"license": null
} | 3 | [
"Co",
"Te",
"V"
] | 3 | {
"V": 1,
"Co": 1,
"Te": 1
} | {
"V": 1,
"Co": 1,
"Te": 1
} | VCoTe | ABC | Co-Te-V | 52.950462 | 7.447263 | 17.650154 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4282401717,
0,
0
],
[
-1.7794039517,
4.6255781206,
0
],
[
-0.0375187044,
1.1550764649,
3.3391235757
... | -18.05351 | [
[
0.05755548,
0.16454587,
-0.26584726
],
[
0.11002182,
0.02569339,
0.01884615
],
[
-0.1675773,
-0.19023925,
0.24700112
]
] | [
0.07831339,
-41.9321613,
-9.76889908,
4.86005,
3.31600858,
2.92299548
] | matpes-20240214_1008631_42 | 0 | PBE | null | -4.039241 | [
0.3179036682,
0.1145431296,
0.3539529305
] | [
10.150118,
9.448168,
6.401714
] | [
0.602792,
0.451241,
0.063496
] | {
"original_mp_id": "mp-1008631",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 56,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.291079,
-0.110428,
-0.18065
] | {
"partial_charges": [
0.628044,
-0.547774,
-0.08027
],
"bond_order_sums": [
3.512209,
3.919254,
4.027262
],
"spin_moments": [
0.505423,
0.569887,
0.042219
],
"dipoles": [
[
-0.000477,
0.009162,
-0.008479
],
[
0.01468,
0.013389,... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:49.479292+00:00",
"license": null
} | 20 | [
"O",
"Ru",
"Sr"
] | 3 | {
"Sr": 4,
"Ru": 4,
"O": 12
} | {
"Sr": 1,
"Ru": 1,
"O": 3
} | SrRuO3 | ABC3 | O-Ru-Sr | 6,853.892544 | 0.229376 | 342.694627 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.934680433,
0,
0
],
[
-0.2104023302,
13.318414255,
0
],
[
-0.0898212229,
0.5380641198,
32.2954554806
... | -59.157734 | [
[
0.1383576,
-0.02213408,
-0.22666231
],
[
-0.21331436,
0.25978378,
-0.28515145
],
[
-0.31118122,
-0.30060789,
0.37814181
],
[
0.38109632,
0.06183951,
0.36902445
],
[
0.05456514,
-0.03748054,
-0.92455886
],
[
-0.04086577,
0.0076... | [
1.23227854,
0.63490153,
0.72306583,
-0.08859484,
0.06176216,
-0.97147471
] | matpes-20240214_1192792_4 | 0 | PBE | null | -1.686327 | [
0.2664742872,
0.4407969804,
0.5746216874,
0.5340763754,
0.926925688,
0.9720789655,
0.8731416632,
1.1927090753,
1.3728089314,
4.7003282463,
2.1068080477,
3.7394275259,
1.3557300097,
4.4546946463,
1.8720390802,
3.9566247887,
0.1907397451,
0.168074485,
0.1134567902,
0.2488116629
] | [
9.545149,
9.356006,
9.564499,
9.499262,
13.97156,
13.997756,
13.965212,
13.984035,
6.099895,
6.022815,
6.052869,
6.043058,
6.098063,
6.015121,
6.054154,
6.034192,
6.355966,
6.416625,
6.535018,
6.388744
] | [
0.450225,
-0.586832,
0.434604,
0.495945,
4.025939,
3.998532,
4.032033,
4.013528,
-0.097658,
-0.980655,
0.947745,
0.962601,
-0.097664,
-0.980773,
0.947513,
0.962374,
1.645342,
1.583459,
-1.465114,
1.61432
] | {
"original_mp_id": "mp-1192792",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 4,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.452978,
0.628498,
0.427795,
0.489836,
0.027376,
0.001982,
0.033873,
0.015246,
-0.099583,
-0.020009,
-0.054144,
-0.039837,
-0.098694,
-0.019439,
-0.053964,
-0.038974,
-0.351945,
-0.399834,
-0.520687,
-0.380473
] | {
"partial_charges": [
0.456647,
0.641217,
0.435371,
0.500111,
0.027782,
0.001929,
0.034413,
0.015657,
-0.100364,
-0.019743,
-0.054273,
-0.039508,
-0.098408,
-0.019678,
-0.054127,
-0.03938,
-0.356153,
-0.41222,
-0.5304,
-0.388872
],
"... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:09.531487+00:00",
"license": null
} | 4 | [
"Ca",
"N",
"Zr"
] | 3 | {
"Ca": 1,
"Zr": 1,
"N": 2
} | {
"Ca": 1,
"Zr": 1,
"N": 2
} | CaZrN2 | ABC2 | Ca-N-Zr | 56.289961 | 4.699762 | 14.07249 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.6553014533,
0,
0
],
[
-3.3992143877,
3.0879465188,
0
],
[
1.6772831798,
0.8062381954,
2.7390089185
... | -30.981131 | [
[
-0.45159591,
-0.36652443,
0.0408859
],
[
-1.14275146,
0.65503826,
0.19094988
],
[
1.14985584,
-0.04934655,
0.08770818
],
[
0.44449153,
-0.23916729,
-0.31954396
]
] | [
10.98744951,
18.49545739,
-6.62707585,
115.64470888,
-24.5853999,
74.99242514
] | matpes-20240214_1029267_21 | 0.1008 | PBE | null | -5.616657 | [
0.5830528969,
1.3309462341,
1.1542513849,
0.5973960623
] | [
8.639864,
9.974659,
6.695062,
6.690415
] | [
-0.000094,
-0.000013,
0.000048,
0.000038
] | {
"original_mp_id": "mp-1029267",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 28,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.779423,
1.355057,
-1.05367,
-1.080811
] | {
"partial_charges": [
1.228136,
1.678246,
-1.435012,
-1.47137
],
"bond_order_sums": [
2.032534,
3.486632,
2.765381,
2.571027
],
"spin_moments": [
-0.000055,
-0.000015,
0.000028,
0.000021
],
"dipoles": [
[
0.0396,
-0.039179,
-0.036092
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:02.615256+00:00",
"license": null
} | 28 | [
"Ba",
"Ho",
"S"
] | 3 | {
"Ba": 4,
"Ho": 8,
"S": 16
} | {
"Ba": 1,
"Ho": 2,
"S": 4
} | Ba(HoS2)2 | AB2C4 | Ba-Ho-S | 715.722436 | 5.525964 | 25.561516 | {
"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": [
[
4.02783459,
0,
0
],
[
0,
12.27445145,
0
],
[
0,
0,
14.47674458
]
],
"pbc": [
true,
... | -189.227664 | [
[
0,
0.01976351,
-0.0207988
],
[
0,
0.01976351,
0.0207988
],
[
0,
-0.01976351,
0.0207988
],
[
0,
-0.01976351,
-0.0207988
],
[
0,
-0.00893812,
-0.03714422
],
[
0,
-0.00893812,
0.03714422
],
[
0,
0.00893812,
0.... | [
6.33373488,
0.66824593,
7.49289952,
0,
0,
0
] | mp-1193583 | 0.3074 | PBE | -2.078633 | -4.825891 | [
0.0286912253,
0.0286912253,
0.0286912253,
0.0286912253,
0.0382044902,
0.0382044902,
0.0382044902,
0.0382044902,
0.075774821,
0.075774821,
0.075774821,
0.075774821,
0.2060533238,
0.2060533238,
0.2060533238,
0.2060533238,
0.1344603352,
0.1344603352,
0.1344603352,
0.1344603352,
... | [
8.562546,
8.562546,
8.562546,
8.562546,
19.20492,
19.20492,
19.20492,
19.20492,
19.198861,
19.198861,
19.198861,
19.198861,
7.285919,
7.285919,
7.285919,
7.285919,
7.263597,
7.263597,
7.263597,
7.263597,
7.245406,
7.245406,
7.245406,
7.245406,
7.23875,
7.23875,
7.... | [
0.001829,
0.001829,
0.001829,
0.001829,
3.827161,
3.827161,
3.827161,
3.827161,
-3.830044,
-3.830044,
-3.830044,
-3.830044,
0.012501,
0.012501,
0.012501,
0.012501,
-0.060191,
-0.060191,
-0.060191,
-0.060191,
-0.015455,
-0.015455,
-0.015455,
-0.015455,
0.064199,
0.06... | {
"original_mp_id": "mp-1193583",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.521549,
0.521549,
0.521549,
0.521549,
0.884162,
0.884162,
0.884162,
0.884162,
0.882802,
0.882802,
0.882802,
0.882802,
-0.558594,
-0.558594,
-0.558594,
-0.558594,
-0.578826,
-0.578826,
-0.578826,
-0.578826,
-0.562076,
-0.562076,
-0.562076,
-0.562076,
-0.589017,
-0.... | {
"partial_charges": [
1.357387,
1.357387,
1.357387,
1.357387,
1.711425,
1.711425,
1.711425,
1.711425,
1.70272,
1.70272,
1.70272,
1.70272,
-1.209393,
-1.209393,
-1.209393,
-1.209393,
-1.208054,
-1.208054,
-1.208054,
-1.208054,
-1.1685... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:13.255602+00:00",
"license": null
} | 10 | [
"As",
"Cs"
] | 2 | {
"Cs": 4,
"As": 6
} | {
"Cs": 2,
"As": 3
} | Cs2As3 | A2B3 | As-Cs | 405.207289 | 4.020757 | 40.520729 | {
"crystal_system": "Orthorhombic",
"symbol": "Fmmm",
"number": 69,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.70075153,
-0.08283249,
-2.58004219
],
[
-1.57113445,
6.51448325,
-2.58004116
],
[
0.04600621,
0.05768532,
... | -36.016618 | [
[
0.00027778,
-0.00022155,
0
],
[
-0.00027778,
0.00022155,
0
],
[
-0.03553633,
0.02834232,
0
],
[
0.03553633,
-0.02834232,
0
],
[
-0.16819847,
-0.21089175,
0.01391169
],
[
-0.07274694,
-0.09121203,
0.23384246
],
[
0.... | [
6.30971378,
8.21387656,
11.70748417,
0.0684949,
0.05462679,
4.17333332
] | mp-15557 | 0.6232 | PBE | -0.458438 | -2.527032 | [
0.0003553113,
0.0003553113,
0.0454545691,
0.0454545691,
0.2701103305,
0.2613312989,
0.2701103305,
0.2613312989,
0.2835590051,
0.2835590051
] | [
8.263515,
8.263515,
8.283434,
8.283434,
5.522409,
5.430211,
5.522406,
5.43028,
5.500397,
5.500397
] | [
-0.000004,
-0.000004,
-0.000002,
-0.000002,
-0.000001,
0.000002,
-0.000001,
0.000002,
0.000005,
0.000005
] | {
"original_mp_id": "mp-15557",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.489003,
0.489003,
0.552615,
0.552618,
-0.351441,
-0.351376,
-0.351461,
-0.351382,
-0.338798,
-0.338781
] | {
"partial_charges": [
0.666218,
0.666218,
0.667883,
0.667878,
-0.438287,
-0.441188,
-0.438345,
-0.441176,
-0.454622,
-0.454579
],
"bond_order_sums": [
0.979809,
0.979809,
1.105565,
1.10557,
3.295808,
3.295575,
3.295836,
3.295589,
3.26193... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:42.040053+00:00",
"license": null
} | 2 | [
"Ca",
"Ni"
] | 2 | {
"Ca": 1,
"Ni": 1
} | {
"Ca": 1,
"Ni": 1
} | CaNi | AB | Ca-Ni | 45.856931 | 3.576641 | 22.928465 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.7061137587,
0,
0
],
[
-1.3205323256,
2.976613846,
0
],
[
0.5331024203,
0.8963016076,
4.156844122
... | -6.614494 | [
[
-0.25911135,
0.04463876,
0.38967092
],
[
0.25911135,
-0.04463876,
-0.38967092
]
] | [
32.56801535,
-38.90382731,
-25.54914988,
12.9030625,
-50.59338141,
-19.57805029
] | matpes-20240214_1059707_23 | 0 | PBE | null | -3.152204 | [
0.4700795002,
0.4700795002
] | [
8.881641,
17.118359
] | [
-0.000082,
0.000663
] | {
"original_mp_id": "mp-1059707",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 519,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.030861,
-0.030861
] | {
"partial_charges": [
0.862295,
-0.862295
],
"bond_order_sums": [
2.098719,
2.56226
],
"spin_moments": [
-0.000042,
0.000623
],
"dipoles": [
[
0.003229,
0.000632,
-0.008118
],
[
0.00327,
0.001511,
-0.045352
]
],
"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 14:40:56.504864+00:00",
"license": null
} | 3 | [
"Li",
"Pd"
] | 2 | {
"Li": 2,
"Pd": 1
} | {
"Li": 2,
"Pd": 1
} | Li2Pd | AB2 | Li-Pd | 48.682283 | 4.103468 | 16.227428 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9268062514,
0,
0
],
[
1.7704742385,
5.9390662019,
0
],
[
-0.0711090251,
0.0848515051,
2.800649745
... | -9.900661 | [
[
0.33244141,
0.01169625,
-0.07103074
],
[
0.11834241,
-0.09148482,
-0.04056351
],
[
-0.45078382,
0.07978857,
0.11159425
]
] | [
0.45752356,
12.75192791,
17.37510381,
2.42877179,
1.66622091,
0.57051032
] | matpes-20240214_728_9 | 0 | PBE | null | -2.61025 | [
0.3401462323,
0.1549832141,
0.4711958668
] | [
2.186193,
2.18643,
11.627377
] | [
0.000022,
0.000023,
-0.000159
] | {
"original_mp_id": "mp-728",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 77,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.025571,
-0.032231,
0.057802
] | {
"partial_charges": [
0.427849,
0.437782,
-0.865631
],
"bond_order_sums": [
1.027606,
1.036834,
3.533485
],
"spin_moments": [
-0.000016,
-0.000012,
-0.000086
],
"dipoles": [
[
-0.009048,
-0.220491,
0.009963
],
[
0.011157,
0.216... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:33.591797+00:00",
"license": null
} | 3 | [
"Ce",
"Pd"
] | 2 | {
"Ce": 1,
"Pd": 2
} | {
"Ce": 1,
"Pd": 2
} | CePd2 | AB2 | Ce-Pd | 75.898173 | 7.722152 | 25.299391 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.9260069585,
0,
0
],
[
0.126982119,
7.0148114239,
0
],
[
1.6146251534,
-2.6375994188,
3.6977706315
... | -15.976433 | [
[
0.15064894,
-0.72322247,
-1.32199937
],
[
0.21906728,
0.28749204,
-0.0298001
],
[
-0.36971621,
0.43573043,
1.35179947
]
] | [
19.88386875,
-32.57976417,
16.822699,
-52.5072328,
-14.80127621,
21.90618528
] | matpes-20240214_1063522_19 | 0 | PBE | null | -3.863194 | [
1.5144068735,
0.3626709145,
1.467621508
] | [
10.941201,
10.481522,
10.577278
] | [
0.892472,
0.004891,
0.030034
] | {
"original_mp_id": "mp-1063522",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 275,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.192112,
0.094909,
0.097203
] | {
"partial_charges": [
0.625738,
-0.288101,
-0.337637
],
"bond_order_sums": [
4.34379,
2.674184,
3.640886
],
"spin_moments": [
0.93898,
-0.014485,
0.002902
],
"dipoles": [
[
0.008516,
0.005443,
0.008023
],
[
0.01452,
-0.094598,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:03.274251+00:00",
"license": null
} | 4 | [
"Al",
"Cr",
"W"
] | 3 | {
"Al": 1,
"Cr": 2,
"W": 1
} | {
"Al": 1,
"Cr": 2,
"W": 1
} | AlCr2W | ABC2 | Al-Cr-W | 66.025973 | 7.917498 | 16.506493 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.326739999,
0,
0
],
[
-2.0747425825,
3.0912793363,
0
],
[
1.3939110507,
1.6790608327,
2.2900591006
... | -32.337727 | [
[
-0.38930305,
0.19274553,
1.48534205
],
[
-1.26198404,
-0.78408647,
0.37146713
],
[
1.14137703,
0.20446556,
-0.52436377
],
[
0.50991006,
0.38687538,
-1.33244541
]
] | [
28.78892404,
-149.83978952,
-126.4361162,
-109.06819301,
-18.78655361,
65.19391143
] | matpes-20240214_1096575_18 | 0 | PBE | null | -4.164394 | [
1.5475621828,
1.5314643771,
1.2725977578,
1.4782055336
] | [
2.065036,
12.179432,
12.151128,
14.604404
] | [
0.000009,
-0.001074,
0.000856,
0.000064
] | {
"original_mp_id": "mp-1096575",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 32,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.722294,
0.217544,
0.349861,
0.154889
] | {
"partial_charges": [
0.105398,
0.096122,
0.145593,
-0.347113
],
"bond_order_sums": [
3.656639,
4.053072,
3.93243,
5.758925
],
"spin_moments": [
0.000001,
-0.001099,
0.000814,
0.000139
],
"dipoles": [
[
0.0535,
0.002643,
0.015563
]... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:52.193971+00:00",
"license": null
} | 6 | [
"Ca",
"Co",
"O"
] | 3 | {
"Ca": 2,
"Co": 1,
"O": 3
} | {
"Ca": 2,
"Co": 1,
"O": 3
} | Ca2CoO3 | AB2C3 | Ca-Co-O | 115.860053 | 2.681389 | 19.310009 | {
"crystal_system": "Monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.30123,
2.307829,
0
],
[
-2.30123,
2.307829,
0
],
[
0,
1.47376,
10.907873
]
],
"pbc": [
... | -37.590179 | [
[
0,
-0.00780804,
0.25301222
],
[
0,
0.00928869,
-0.25520653
],
[
0,
-0.09139412,
-0.00887346
],
[
0,
-0.08399629,
-0.12177031
],
[
0,
0.22352519,
0.00802984
],
[
0,
-0.04961542,
0.12480825
]
] | [
-1.62876678,
-6.19384655,
-26.85102541,
-0.27033024,
0,
0
] | mp-1182074 | 0.0111 | PBE | -1.975152 | -5.205231 | [
0.2531326707,
0.2553755131,
0.091823872,
0.1479303388,
0.2236693741,
0.1343085596
] | [
8.528275,
8.529636,
7.888363,
7.398254,
7.244546,
7.410926
] | [
-0.0022,
-0.002185,
2.581551,
0.08335,
0.255725,
0.083759
] | {
"original_mp_id": "mp-1182074",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.817738,
0.818268,
0.632756,
-0.822633,
-0.624053,
-0.822077
] | {
"partial_charges": [
1.345168,
1.345525,
0.92291,
-1.261003,
-1.092057,
-1.260543
],
"bond_order_sums": [
1.740721,
1.740762,
2.241057,
1.791637,
2.037698,
1.790077
],
"spin_moments": [
-0.003314,
-0.003351,
2.783815,
0.041873,
0.139121,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:03.335682+00:00",
"license": null
} | 8 | [
"Fe",
"Os",
"V"
] | 3 | {
"V": 4,
"Fe": 2,
"Os": 2
} | {
"V": 2,
"Fe": 1,
"Os": 1
} | V2FeOs | ABC2 | Fe-Os-V | 305.208632 | 3.786248 | 38.151079 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.8983471757,
0,
0
],
[
-3.1509892756,
5.7846143767,
0
],
[
-1.1236030639,
-2.1064713771,
6.6801494726
... | -56.014223 | [
[
-1.06525383,
-0.29301364,
0.68506958
],
[
0.65745013,
0.32746765,
1.43323442
],
[
-1.15272423,
-0.29280527,
-0.52475301
],
[
0.73832688,
0.56073336,
1.33332551
],
[
1.74854513,
3.43411883,
-9.38834053
],
[
-2.0881056,
-3.92481... | [
4.4715356,
-1.96584322,
59.19147669,
-17.74936266,
-1.84678237,
14.1678217
] | matpes-20240214_1097133_3 | 0 | PBE | null | -3.648454 | [
1.299978094,
1.610477146,
1.2999514599,
1.6239782629,
10.1484737827,
8.9775446301,
1.4741647602,
2.4090865655
] | [
10.409195,
10.370588,
10.415049,
10.462741,
14.310787,
14.366591,
14.763204,
14.901847
] | [
-0.279462,
0.928706,
-0.718179,
1.032339,
1.641943,
1.251661,
0.393565,
-0.171444
] | {
"original_mp_id": "mp-1097133",
"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"
} | [
0.150015,
0.270025,
0.22997,
0.166183,
-0.169278,
-0.188697,
-0.190488,
-0.267731
] | {
"partial_charges": [
0.199051,
0.603152,
0.454775,
0.278149,
-0.142187,
-0.31985,
-0.439974,
-0.633114
],
"bond_order_sums": [
4.228406,
3.395663,
3.637532,
3.889861,
4.729484,
4.733949,
5.169145,
5.009255
],
"spin_moments": [
-0.272964,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:36.858816+00:00",
"license": null
} | 6 | [
"Fe",
"Ho",
"Tb"
] | 3 | {
"Tb": 1,
"Ho": 1,
"Fe": 4
} | {
"Tb": 1,
"Ho": 1,
"Fe": 4
} | TbHoFe4 | ABC4 | Fe-Ho-Tb | 110.655956 | 8.211995 | 18.442659 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.1720874715,
0,
0
],
[
0.3074131208,
4.7133085682,
0
],
[
0.9448144711,
-0.761807635,
4.539239113
... | -44.931876 | [
[
-0.12676654,
0.22732777,
-0.42657011
],
[
0.44631398,
-0.70228177,
0.29464183
],
[
-0.0504798,
0.12328211,
0.24219906
],
[
0.09073906,
0.48534087,
-0.34770466
],
[
0.13119429,
0.03251113,
0.14205175
],
[
-0.49100099,
-0.166180... | [
-29.22770916,
30.92216153,
8.43074998,
-99.61639263,
6.98678941,
99.41883831
] | matpes-20240214_1217473_57 | 0 | PBE | null | -3.491761 | [
0.4997096451,
0.882728532,
0.2764182945,
0.6038939209,
0.1960806339,
0.5270631366
] | [
18.111546,
20.049039,
14.570084,
14.662992,
14.305355,
14.300982
] | [
5.637069,
-3.972838,
1.524469,
1.556853,
2.534963,
2.574654
] | {
"original_mp_id": "mp-1217473",
"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"
} | [
0.160278,
0.175487,
-0.163113,
-0.17132,
-0.007702,
0.00637
] | {
"partial_charges": [
0.877405,
0.857473,
-0.610625,
-0.723124,
-0.187324,
-0.213806
],
"bond_order_sums": [
4.024954,
3.679287,
4.454284,
4.291,
4.009944,
3.770017
],
"spin_moments": [
8.525731,
-4.233472,
1.053476,
1.066606,
1.710025,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:42:33.737804+00:00",
"license": null
} | 36 | [
"Ba",
"Cu",
"Dy",
"O"
] | 4 | {
"Ba": 4,
"Dy": 8,
"Cu": 4,
"O": 20
} | {
"Ba": 1,
"Dy": 2,
"Cu": 1,
"O": 5
} | BaDy2CuO5 | ABC2D5 | Ba-Cu-Dy-O | 506.219502 | 7.94968 | 14.061653 | {
"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": [
[
5.705393,
0,
0
],
[
0,
7.233715,
0
],
[
0,
0,
12.265688
]
],
"pbc": [
true,
t... | -284.239175 | [
[
0.00955119,
0.02873614,
0.01916442
],
[
-0.00955119,
-0.02873614,
-0.01916442
],
[
0.00955119,
0.02873614,
-0.01916442
],
[
-0.00955119,
-0.02873614,
0.01916442
],
[
-0.0531633,
0.05399047,
-0.0848166
],
[
0.0531633,
-0.053990... | [
-2.66239649,
-2.27374747,
-3.62334454,
0,
0,
-0.26970184
] | mp-22550 | 0 | PBE | -2.632583 | -5.632801 | [
0.0358366567,
0.0358366567,
0.0358366567,
0.0358366567,
0.1137328578,
0.1137328578,
0.1137328578,
0.1137328578,
0.109334131,
0.109334131,
0.109334131,
0.109334131,
0.0269272663,
0.0269272663,
0.0269272663,
0.0269272663,
0.138707743,
0.138707743,
0.138707743,
0.138707743,
0.10... | [
8.493174,
8.493174,
8.493174,
8.493174,
17.984771,
17.984771,
17.984771,
17.984771,
17.998958,
17.998958,
17.998958,
17.998958,
16.0829,
16.0829,
16.0829,
16.0829,
7.336378,
7.336378,
7.336378,
7.336378,
7.279769,
7.280383,
7.280383,
7.279769,
7.279769,
7.280383,
... | [
-0.004406,
-0.004406,
-0.004406,
-0.004406,
-4.881605,
-4.881605,
-4.881605,
-4.881605,
4.917387,
4.917387,
4.917387,
4.917387,
0.45907,
0.45907,
0.45907,
0.45907,
-0.000667,
-0.000667,
-0.000667,
-0.000667,
0.106233,
0.105452,
0.105452,
0.106233,
0.106233,
0.105452... | {
"original_mp_id": "mp-22550",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.787068,
0.787067,
0.787068,
0.787068,
1.28683,
1.286835,
1.286827,
1.286827,
1.257328,
1.257328,
1.257328,
1.257331,
0.677733,
0.677733,
0.677728,
0.677733,
-0.877899,
-0.877899,
-0.877899,
-0.877899,
-0.78119,
-0.781104,
-0.781104,
-0.78119,
-0.78119,
-0.781104,
... | {
"partial_charges": [
1.393692,
1.393689,
1.393692,
1.393693,
1.982088,
1.982105,
1.982085,
1.982084,
1.948277,
1.948277,
1.948277,
1.948288,
0.887084,
0.887084,
0.887062,
0.887084,
-1.269714,
-1.269716,
-1.269714,
-1.269716,
-1.2465... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:19.558700+00:00",
"license": null
} | 14 | [
"Ag",
"Ba",
"Ca",
"O"
] | 4 | {
"Ba": 1,
"Ca": 1,
"Ag": 4,
"O": 8
} | {
"Ba": 1,
"Ca": 1,
"Ag": 4,
"O": 8
} | BaCa(AgO2)4 | ABC4D8 | Ag-Ba-Ca-O | 670.85963 | 1.823938 | 47.918545 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.2137801209,
0,
0
],
[
2.5754363514,
2.8276594288,
0
],
[
-0.4890651403,
-0.7915744567,
38.1811211241
... | -63.355692 | [
[
-0.35649804,
-0.17239679,
-0.54062137
],
[
0.31921029,
0.08846092,
0.08742257
],
[
0.03675137,
-0.03996723,
-0.19266967
],
[
0.19811718,
-0.17520174,
-0.51751073
],
[
-1.18078197,
0.36019117,
-0.34232837
],
[
0.83177223,
-0.49... | [
-0.07340352,
-4.6939286,
17.5046047,
-0.30445112,
3.78878916,
2.13218732
] | matpes-20240214_1046998_0 | 0 | PBE | null | -3.48579 | [
0.6701365319,
0.3425832006,
0.2001740353,
0.5811741756,
1.2810825315,
2.2612903745,
2.2922403112,
0.9018981113,
1.3675445638,
0.4384671701,
1.7446789173,
0.52323097,
0.7343971878,
0.7318622852
] | [
8.48505,
8.418671,
10.326222,
10.418146,
10.240233,
10.069954,
6.943898,
7.197401,
7.014957,
6.990241,
6.992385,
6.874864,
6.001835,
6.026143
] | [
0.000048,
-0.000014,
0.000161,
0.000162,
-0.000146,
0.00085,
0.000842,
0.000237,
0.000111,
-0.000058,
0.000221,
0.000926,
-0.990999,
-0.981057
] | {
"original_mp_id": "mp-1046998",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 536,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.755935,
0.611204,
0.49251,
0.483964,
0.617845,
0.738833,
-0.596412,
-0.673173,
-0.664998,
-0.57942,
-0.634364,
-0.523948,
-0.008753,
-0.019223
] | {
"partial_charges": [
1.34429,
1.36615,
0.548944,
0.475933,
0.725565,
0.993308,
-0.848568,
-1.06376,
-0.852987,
-0.902767,
-0.912546,
-0.845587,
-0.003713,
-0.024263
],
"bond_order_sums": [
1.591316,
1.42476,
2.797454,
2.4575,
2.501893,
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:12.015399+00:00",
"license": null
} | 3 | [
"Cd",
"Cu",
"Sb"
] | 3 | {
"Cd": 1,
"Cu": 1,
"Sb": 1
} | {
"Cd": 1,
"Cu": 1,
"Sb": 1
} | CdCuSb | ABC | Cd-Cu-Sb | 94.463848 | 5.233438 | 31.487949 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.6222117216,
0,
0
],
[
-1.0282126667,
4.4434531662,
0
],
[
0.3211020082,
-1.6967797174,
3.7812712032
... | -7.364327 | [
[
0.38266092,
0.34644389,
0.42937101
],
[
0.26908869,
-0.48644582,
-0.3617033
],
[
-0.65174961,
0.14000193,
-0.06766771
]
] | [
-12.09503849,
20.66177936,
0.81770765,
0.20809535,
14.50011287,
-1.85719831
] | matpes-20240214_10685_9 | 0 | PBE | null | -1.894306 | [
0.671425508,
0.6632251021,
0.670042546
] | [
11.703004,
17.033673,
5.263324
] | [
-0.000029,
-0.000029,
-0.000064
] | {
"original_mp_id": "mp-10685",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 406,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.249247,
0.137297,
-0.386545
] | {
"partial_charges": [
0.312425,
0.096138,
-0.408562
],
"bond_order_sums": [
2.352812,
2.733484,
3.922541
],
"spin_moments": [
-0.000023,
-0.000015,
-0.000084
],
"dipoles": [
[
0.020528,
0.020645,
0.031424
],
[
-0.061361,
-0.034... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:34.170946+00:00",
"license": null
} | 4 | [
"Ge",
"O"
] | 2 | {
"Ge": 3,
"O": 1
} | {
"Ge": 3,
"O": 1
} | Ge3O | AB3 | Ge-O | 72.22411 | 5.378153 | 18.056027 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.6561456118,
0,
0
],
[
1.8245279579,
7.3672644635,
0
],
[
-1.6049803348,
-3.9872730823,
1.0152479699
... | -17.706651 | [
[
-0.37382458,
-0.38259552,
1.06149789
],
[
-0.33316555,
-1.0822693,
-0.36210441
],
[
0.96082592,
0.09794704,
0.51490409
],
[
-0.25383579,
1.36691778,
-1.21429757
]
] | [
169.49533415,
51.35905976,
232.20078255,
-103.07446586,
-79.56935377,
-9.05189984
] | matpes-20240214_1184665_43 | 0 | PBE | null | -3.455501 | [
1.188655509,
1.1888758241,
1.0944890557,
1.8459185827
] | null | null | {
"original_mp_id": "mp-1184665",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 437,
"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 14:41:15.066878+00:00",
"license": null
} | 5 | [
"Eu",
"Ge",
"Ni"
] | 3 | {
"Eu": 1,
"Ni": 2,
"Ge": 2
} | {
"Eu": 1,
"Ni": 2,
"Ge": 2
} | Eu(NiGe)2 | AB2C2 | Eu-Ge-Ni | 84.723767 | 8.126535 | 16.944753 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.84106316,
0,
-1.45186983
],
[
-0.54878637,
3.80165752,
-1.45186983
],
[
-0.00137453,
-0.00158667,
5.8... | -34.443025 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.10430238,
-0.12044007,
-0.27594215
],
[
0.10430238,
0.12044007,
0.27594215
]
] | [
22.2443412,
21.93260607,
16.63458311,
-2.85662004,
-2.47386518,
-1.07975992
] | mp-3333 | 0 | PBE | -0.601382 | -4.566044 | [
0,
0,
0,
0.3186359476,
0.3186359476
] | [
15.671677,
16.301882,
16.301957,
14.335744,
14.388742
] | [
6.723308,
0.079041,
0.07904,
0.051507,
0.053469
] | {
"original_mp_id": "mp-3333",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.454151,
0.234357,
0.234357,
-0.461434,
-0.461432
] | {
"partial_charges": [
1.08005,
-0.133987,
-0.133986,
-0.40604,
-0.406037
],
"bond_order_sums": [
2.385645,
3.863307,
3.863307,
4.478063,
4.478062
],
"spin_moments": [
6.903646,
0.027383,
0.027383,
0.013976,
0.013976
],
"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 14:42:39.021560+00:00",
"license": null
} | 26 | [
"As",
"Sn",
"Sr"
] | 3 | {
"Sr": 10,
"Sn": 4,
"As": 12
} | {
"Sr": 5,
"Sn": 2,
"As": 6
} | Sr5(SnAs3)2 | A2B5C6 | As-Sn-Sr | 762.603682 | 4.899501 | 29.330911 | {
"crystal_system": "Orthorhombic",
"symbol": "Pbam",
"number": 55,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.27471625,
0,
0
],
[
0,
12.56739827,
0
],
[
0,
0,
14.195354
]
],
"pbc": [
true,
... | -111.151911 | [
[
0,
0.00785177,
0.00356929
],
[
0,
-0.00785177,
-0.00356929
],
[
0,
0.00785177,
-0.00356929
],
[
0,
-0.00785177,
0.00356929
],
[
0,
-0.01971512,
-0.01231801
],
[
0,
0.01971512,
0.01231801
],
[
0,
-0.01971512,
... | [
9.22156855,
10.42881491,
9.30638011,
0,
0,
0
] | mp-1194401 | 0.0975 | PBE | -0.901594 | -3.374411 | [
0.0086249709,
0.0086249709,
0.0086249709,
0.0086249709,
0.0232469208,
0.0232469208,
0.0232469208,
0.0232469208,
0,
0,
0.1077076999,
0.1077076999,
0.1077076999,
0.1077076999,
0.2808680812,
0.2808680812,
0.2808680812,
0.2808680812,
0.1999203369,
0.1999203369,
0.1999203369,
0.... | [
8.645024,
8.645024,
8.645024,
8.645024,
8.60925,
8.609257,
8.609257,
8.60925,
8.643126,
8.643126,
13.493916,
13.493916,
13.493916,
13.493916,
6.373809,
6.374757,
6.373809,
6.374757,
6.469524,
6.469532,
6.469524,
6.469532,
6.086433,
6.086433,
6.086433,
6.086433
] | [
-0.000001,
-0.000001,
-0.000001,
-0.000001,
0.000001,
0.000001,
0.000001,
0.000001,
-0.000005,
-0.000005,
-0.000002,
-0.000002,
-0.000002,
-0.000002,
0,
0,
0,
0,
0.000005,
0.000005,
0.000005,
0.000005,
0,
0,
0,
0
] | {
"original_mp_id": "mp-1194401",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.425076,
0.425076,
0.425076,
0.425076,
0.423543,
0.423543,
0.423543,
0.423543,
0.406345,
0.406345,
0.16295,
0.16295,
0.16295,
0.16295,
-0.452211,
-0.452211,
-0.452211,
-0.452211,
-0.466399,
-0.466399,
-0.466399,
-0.466399,
-0.296131,
-0.296131,
-0.296131,
-0.296131... | {
"partial_charges": [
1.147348,
1.147348,
1.147348,
1.147348,
1.193096,
1.193096,
1.193096,
1.193096,
1.10516,
1.10516,
0.487459,
0.487459,
0.487459,
0.487459,
-1.208974,
-1.208974,
-1.208974,
-1.208974,
-1.297462,
-1.297462,
-1.2974... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:40.838810+00:00",
"license": null
} | 12 | [
"Ni",
"Pd",
"Te"
] | 3 | {
"Ni": 4,
"Te": 4,
"Pd": 4
} | {
"Ni": 1,
"Te": 1,
"Pd": 1
} | NiTePd | ABC | Ni-Pd-Te | 223.863072 | 8.684988 | 18.655256 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8882616298,
0,
0
],
[
0.4767419995,
8.2729606732,
0
],
[
-0.0819690139,
2.7331956657,
6.959307391
... | -54.666185 | [
[
0.2488955,
0.3230012,
-0.06323902
],
[
0.58679339,
0.28307744,
0.67392137
],
[
0.85598991,
0.7437394,
1.00656522
],
[
-0.79735181,
0.47523645,
-0.83827069
],
[
-0.43813024,
0.23898692,
-0.02413512
],
[
0.13924053,
-2.01124947,... | [
20.14654331,
31.140366,
12.58428189,
-43.78705033,
10.39794182,
22.00814145
] | matpes-20240214_569511_1 | 0 | PBE | null | -3.749966 | [
0.4126474509,
0.937352299,
1.5162587389,
1.2507267256,
0.4996552403,
2.0277413685,
0.6463856673,
1.3017228435,
0.936014883,
0.2055615533,
0.7455430301,
0.5597150806
] | [
15.975376,
15.968895,
16.012977,
15.935615,
5.843562,
5.851626,
5.800051,
5.814058,
10.312766,
10.173524,
10.164063,
10.147485
] | [
0.00012,
0.000099,
0.000066,
0.000092,
0.000042,
0.000051,
0.000022,
0.000028,
0.000026,
0.000005,
0.00002,
0.000021
] | {
"original_mp_id": "mp-569511",
"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"
} | [
0.031225,
-0.028741,
0.027802,
-0.002939,
-0.197125,
-0.213993,
-0.253877,
-0.237123,
0.249689,
0.208118,
0.208965,
0.208
] | {
"partial_charges": [
-0.023517,
-0.089801,
-0.042121,
-0.08283,
0.038199,
0.033724,
-0.029943,
-0.022377,
0.079192,
0.039308,
0.060973,
0.039192
],
"bond_order_sums": [
3.37364,
3.575984,
3.633959,
3.445435,
4.438019,
4.521424,
4.479023... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:59.125032+00:00",
"license": null
} | 3 | [
"In",
"Mn",
"Sm"
] | 3 | {
"Sm": 1,
"Mn": 1,
"In": 1
} | {
"Sm": 1,
"Mn": 1,
"In": 1
} | SmMnIn | ABC | In-Mn-Sm | 73.109163 | 7.270842 | 24.369721 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8709174135,
0,
0
],
[
-2.2015452775,
4.1627249982,
0
],
[
-0.0720517758,
-0.1911897779,
3.6056479776
... | -19.46967 | [
[
-0.02733167,
0.02296557,
0.36757041
],
[
0.14208523,
-0.08085191,
-0.66461446
],
[
-0.11475356,
0.05788634,
0.29704404
]
] | [
-9.23128495,
-19.00002276,
-17.62785015,
6.59947514,
-2.47158632,
-6.66213716
] | matpes-20240214_1219092_33 | 0 | PBE | null | -2.376665 | [
0.3692999376,
0.684425032,
0.323657797
] | [
15.004503,
13.408171,
13.587326
] | [
5.961962,
-0.42148,
0.157189
] | {
"original_mp_id": "mp-1219092",
"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"
} | [
0.286898,
-0.08368,
-0.203219
] | {
"partial_charges": [
0.849084,
-0.483294,
-0.36579
],
"bond_order_sums": [
2.707474,
3.190779,
3.356675
],
"spin_moments": [
6.374623,
-0.708099,
0.031146
],
"dipoles": [
[
-0.003735,
0.002848,
0.004453
],
[
0.052257,
0.010889... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:29.249090+00:00",
"license": null
} | 2 | [
"Bi",
"Rb"
] | 2 | {
"Rb": 1,
"Bi": 1
} | {
"Rb": 1,
"Bi": 1
} | RbBi | AB | Bi-Rb | 126.882928 | 3.853495 | 63.441464 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8347184579,
0,
0
],
[
0.7548993061,
4.9986474417,
0
],
[
0.8593242058,
1.1915847131,
6.619378283
... | -4.301522 | [
[
0.14644751,
-0.15386821,
-0.07110816
],
[
-0.14644751,
0.15386821,
0.07110816
]
] | [
-20.82691521,
-16.24867429,
-15.31670205,
5.30953434,
-1.2886362,
-3.63917857
] | matpes-20240214_1066029_40 | 0 | PBE | null | -1.407479 | [
0.224005959,
0.224005959
] | [
8.287137,
5.712863
] | [
0.01774,
0.409565
] | {
"original_mp_id": "mp-1066029",
"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"
} | [
0.264791,
-0.264791
] | {
"partial_charges": [
0.632873,
-0.632873
],
"bond_order_sums": [
0.86559,
1.727856
],
"spin_moments": [
0.016913,
0.410393
],
"dipoles": [
[
-0.000512,
0.003403,
0.006548
],
[
0.026788,
0.012179,
0.042915
]
],
"rsquared_mome... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:21.651736+00:00",
"license": null
} | 4 | [
"Cu",
"La",
"Os"
] | 3 | {
"La": 2,
"Cu": 1,
"Os": 1
} | {
"La": 2,
"Cu": 1,
"Os": 1
} | La2CuOs | ABC2 | Cu-La-Os | 110.795347 | 7.96713 | 27.698837 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0698121183,
0,
0
],
[
0.639740456,
16.4273589027,
0
],
[
1.4616044075,
-3.8275121733,
1.6572171338
... | -22.207812 | [
[
0.27487532,
0.31506135,
0.41676452
],
[
-0.18904392,
-0.32710769,
-0.62190096
],
[
0.01279279,
-0.17927428,
0.35343669
],
[
-0.09862419,
0.19132062,
-0.14830025
]
] | [
21.78564028,
28.02309185,
36.71568669,
-59.01847233,
-29.00036448,
111.04873261
] | matpes-20240214_1096070_40 | 0 | PBE | null | -4.457915 | [
0.5903496938,
0.7276660282,
0.3965102985,
0.2613872121
] | [
9.881725,
10.050271,
17.827335,
15.240669
] | [
0.002184,
0.001041,
0.000988,
0.000853
] | {
"original_mp_id": "mp-1096070",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 737,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.17407,
0.073404,
0.024853,
-0.272327
] | {
"partial_charges": [
0.783135,
0.985384,
-0.585196,
-1.183323
],
"bond_order_sums": [
3.426256,
4.415928,
3.730818,
5.487807
],
"spin_moments": [
0.002553,
0.001309,
0.000519,
0.000685
],
"dipoles": [
[
0.006368,
-0.094949,
-0.185217
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:04.657549+00:00",
"license": null
} | 4 | [
"Al",
"Fe",
"Ta"
] | 3 | {
"Ta": 1,
"Al": 1,
"Fe": 2
} | {
"Ta": 1,
"Al": 1,
"Fe": 2
} | TaAlFe2 | ABC2 | Al-Fe-Ta | 52.465023 | 10.116083 | 13.116256 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.053526697,
0,
0
],
[
-0.0382197393,
2.9430405885,
0
],
[
0.1634556812,
0.2436645503,
5.8381049343
... | -33.312579 | [
[
-0.28104837,
-0.65976779,
-0.36463667
],
[
0.34786924,
0.65292257,
0.24188783
],
[
-0.63425217,
0.15231404,
-0.64813034
],
[
0.56743129,
-0.14546882,
0.77087919
]
] | [
-31.37570972,
35.452905,
-17.16091123,
-44.7405942,
-25.63466842,
19.88954884
] | matpes-20240214_867249_7 | 0 | PBE | null | -5.729563 | [
0.804513284,
0.7783512143,
0.9195370137,
0.9681911857
] | [
10.180693,
1.480426,
15.180848,
15.158033
] | [
0.025161,
0.005955,
-0.163669,
0.027828
] | {
"original_mp_id": "mp-867249",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 127,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.209079,
-0.630708,
0.211893,
0.209736
] | {
"partial_charges": [
0.428469,
0.721173,
-0.580611,
-0.569031
],
"bond_order_sums": [
5.28293,
3.131411,
4.23876,
4.181817
],
"spin_moments": [
0.027236,
0.008051,
-0.166567,
0.026554
],
"dipoles": [
[
-0.004723,
-0.012423,
-0.01283
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:54.139109+00:00",
"license": null
} | 5 | [
"Mg",
"N",
"Sn"
] | 3 | {
"Mg": 1,
"Sn": 2,
"N": 2
} | {
"Mg": 1,
"Sn": 2,
"N": 2
} | Mg(SnN)2 | AB2C2 | Mg-N-Sn | 92.13248 | 5.222066 | 18.426496 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.4088852899,
0,
0
],
[
-0.1680662827,
3.4013715597,
0
],
[
0.1502465135,
0.0391308125,
7.9459586076
... | -26.003589 | [
[
-0.66684467,
-0.26899281,
0.30221483
],
[
0.29472387,
-0.01070954,
-0.37163792
],
[
-0.0227211,
-0.00261899,
-0.74686026
],
[
0.55475947,
0.19890204,
0.65078579
],
[
-0.15991758,
0.0834193,
0.16549756
]
] | [
0.17221548,
-16.35419399,
4.60766701,
-26.02913311,
14.35693974,
8.8801577
] | matpes-20240214_1389170_4 | 0 | PBE | null | -3.676652 | [
0.7799825313,
0.4744381913,
0.7472103823,
0.8779762158,
0.2447894082
] | [
6.351336,
13.139358,
13.198091,
6.648721,
6.662495
] | [
0.000051,
0.000041,
0.000018,
0.000031,
0.000028
] | {
"original_mp_id": "mp-1389170",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.771406,
0.333583,
0.315042,
-0.704792,
-0.715239
] | {
"partial_charges": [
1.270547,
0.422709,
0.383787,
-1.033223,
-1.043821
],
"bond_order_sums": [
1.551958,
3.608211,
3.484957,
2.636187,
2.762498
],
"spin_moments": [
0.000045,
0.000052,
0.000025,
0.000029,
0.000017
],
"dipoles": [
[
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:26.901979+00:00",
"license": null
} | 5 | [
"Au",
"Ce",
"Ga"
] | 3 | {
"Ce": 1,
"Ga": 3,
"Au": 1
} | {
"Ce": 1,
"Ga": 3,
"Au": 1
} | CeGa3Au | ABC3 | Au-Ce-Ga | 100.88274 | 8.99135 | 20.176548 | {
"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": [
[
4.33986644,
-0.00546401,
-0.00614617
],
[
-0.00555288,
4.33976943,
-0.00614926
],
[
2.16408713,
2.16395289,
... | -20.681206 | [
[
-0.02045963,
-0.0216025,
0.01234611
],
[
-0.00531077,
0.01488315,
-0.05342463
],
[
0.01399701,
-0.00568214,
-0.05320043
],
[
0.00473979,
0.00549987,
-0.03852432
],
[
0.00703361,
0.00690162,
0.13280327
]
] | [
21.34948775,
21.37629019,
21.42859188,
0.99376894,
0.72807819,
1.29545833
] | mp-1226631 | 0 | PBE | -0.571892 | -3.692871 | [
0.03221321,
0.0557126873,
0.0553036053,
0.0392025179,
0.1331683617
] | [
10.571746,
12.941209,
12.941668,
13.242492,
12.302885
] | [
0.834833,
0.001194,
0.001186,
0.010592,
0.008841
] | {
"original_mp_id": "mp-1226631",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.424532,
-0.214721,
-0.214676,
-0.29223,
0.297095
] | {
"partial_charges": [
1.025402,
-0.046141,
-0.046007,
-0.361694,
-0.57156
],
"bond_order_sums": [
2.679688,
3.567621,
3.567518,
3.914972,
4.634448
],
"spin_moments": [
0.865019,
-0.000594,
-0.000597,
0.002055,
-0.009236
],
"dipoles": [
[
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.