nsites int64 1 122 | elements listlengths 1 7 | nelements int64 1 7 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 19 | formula_anonymous stringclasses 988
values | chemsys stringlengths 1 19 | volume float64 4.66 9.61k | density float64 1 30 | density_atomic float64 3.7 330 | symmetry dict | structure dict | energy float64 -992.15 13.7 | forces listlengths 1 122 | stress listlengths 9 9 | matpes_id stringlengths 38 38 | bandgap null | functional stringclasses 1
value | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces listlengths 1 122 | bader_charges null | bader_magmoms null | cm5_partial_charges listlengths 1 122 | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12 | [
"Ag",
"Au",
"Dy"
] | 3 | {
"Dy": 6,
"Ag": 2,
"Au": 4
} | {
"Dy": 3,
"Ag": 1,
"Au": 2
} | Dy3AgAu2 | AB2C3 | Ag-Au-Dy | 282.367397 | 11.635717 | 23.530616 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.09762081,
0,
0
],
[
-2.5488099,
4.41466993,
0
],
[
0,
-9.9e-7,
12.54725676
]
],
"pbc": ... | -53.178568 | [
[
-0.71044915,
-0.13608904,
-0.63525652
],
[
-1.24104516,
-0.34333761,
0.72757916
],
[
0.08842763,
0.19610476,
0.21304626
],
[
1.05242612,
0.83191943,
-0.99128808
],
[
0.66554757,
0.47145214,
-0.13705101
],
[
0.51009043,
0.66879... | [
-1.062376109,
-0.04120279,
0.184613046,
-0.041202915,
-1.576086687,
0.387276418,
0.184613229,
0.387276563,
-1.004856067
] | matpes-custom_67510f51969bff2ecc0017fa | null | PBE | null | null | [
0.9627092332,
1.4790014326,
0.3027626654,
1.6680355912,
0.8270451424,
0.8411313708,
0.8790526914,
0.6840756241,
0.538550274,
0.1911306945,
0.5099925101,
0.2872491625
] | null | null | [
0.101409,
0.12439,
0.126223,
0.121221,
0.124246,
0.105509,
-0.099091,
-0.065247,
-0.139711,
-0.125315,
-0.143184,
-0.130448
] | {
"partial_charges": [
1.229033,
1.251227,
1.201069,
1.269785,
1.25098,
1.149859,
-1.142829,
-0.959621,
-1.364374,
-1.294769,
-1.347688,
-1.242673
],
"bond_order_sums": [
2.872227,
2.79637,
2.711103,
2.84983,
2.75032,
2.807682,
3.269878,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"As",
"Cl",
"N"
] | 3 | {
"As": 4,
"N": 2,
"Cl": 2
} | {
"As": 2,
"N": 1,
"Cl": 1
} | As2NCl | ABC2 | As-Cl-N | 164.439034 | 4.025203 | 20.554879 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.06369011,
0,
0
],
[
0,
5.06369011,
0
],
[
2.53184505,
2.53184505,
6.41313937
]
],
"pbc"... | -34.833625 | [
[
-0.52114208,
-0.19631271,
0.38729422
],
[
0.24458547,
0.61569309,
0.65753256
],
[
0.59166041,
0.1176104,
0.7305361
],
[
-3.53804151,
-0.28726212,
4.74072585
],
[
-0.6943657,
-1.77986104,
-1.83560795
],
[
4.58578509,
0.61056203... | [
-10.265866999,
2.603674676,
6.029410528,
2.603671178,
-6.632365794,
-2.81828283,
6.029403738,
-2.81828093,
-11.455278095
] | matpes-custom_67510f51969bff2ecc0017fb | null | PBE | null | null | [
0.6783248193,
0.9334072534,
0.9474055311,
5.9223929992,
2.6494349573,
6.3599558816,
0.5781144615,
0.6760193026
] | null | null | [
0.273322,
0.277091,
0.278465,
0.329564,
-0.435475,
-0.46498,
-0.175673,
-0.082316
] | {
"partial_charges": [
0.410826,
0.440954,
0.448108,
0.591275,
-0.605335,
-0.6265,
-0.387363,
-0.271966
],
"bond_order_sums": [
2.840661,
3.22126,
3.084837,
3.68393,
3.223505,
3.473361,
1.687887,
1.879969
],
"spin_moments": [
-0.000034,
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Gd",
"Pb",
"Pr"
] | 3 | {
"Pr": 2,
"Gd": 1,
"Pb": 1
} | {
"Pr": 2,
"Gd": 1,
"Pb": 1
} | Pr2GdPb | ABC2 | Gd-Pb-Pr | 129.26443 | 8.301965 | 32.316107 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.34132357,
0,
0
],
[
0,
4.34132357,
0
],
[
0,
0,
6.85858811
]
],
"pbc": [
true,
... | -25.528305 | [
[
0.44699691,
0.09931881,
0.17156767
],
[
0.80686095,
-0.27265926,
-0.16324371
],
[
-0.22930968,
-0.04949548,
0.43455651
],
[
-1.02454819,
0.22283593,
-0.44288047
]
] | [
-1.17795544,
0.208978298,
0.119031379,
0.208978357,
-2.345806256,
0.015451996,
0.119031218,
0.015451859,
-2.18626796
] | matpes-custom_67510f51969bff2ecc0017fc | null | PBE | null | null | [
0.4889845897,
0.8671886609,
0.4938340736,
1.138199436
] | null | null | [
0.159351,
0.135111,
0.075018,
-0.36948
] | {
"partial_charges": [
0.44172,
0.443049,
0.043287,
-0.928056
],
"bond_order_sums": [
2.97499,
3.207606,
3.174002,
3.383327
],
"spin_moments": [
0.07946,
0.074386,
7.701213,
-0.01852
],
"dipoles": [
[
-0.007741,
-0.018518,
0.48239
]... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ca",
"Cl",
"Rb"
] | 3 | {
"Rb": 1,
"Ca": 2,
"Cl": 1
} | {
"Rb": 1,
"Ca": 2,
"Cl": 1
} | RbCa2Cl | ABC2 | Ca-Cl-Rb | 183.674011 | 1.817872 | 45.918503 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
4.51168986,
4.51168986
],
[
4.51168986,
0,
4.51168986
],
[
4.51168986,
4.51168986,
0
]
],
... | -7.261114 | [
[
0.23991597,
0.44526899,
-0.09910299
],
[
0.08198024,
0.07199753,
-0.3360969
],
[
-0.18900751,
0.05918783,
-0.0752451
],
[
-0.1328887,
-0.57645435,
0.51044499
]
] | [
-0.296919537,
-0.581846769,
0.152202418,
-0.581846777,
-0.052452234,
-0.994020973,
0.152202492,
-0.994020954,
-0.212323793
] | matpes-custom_67510f51969bff2ecc0017fd | null | PBE | null | null | [
0.515408138,
0.3533631705,
0.2118699203,
0.7813533849
] | null | null | [
0.205406,
0.055806,
0.053817,
-0.315029
] | {
"partial_charges": [
0.27888,
0.259461,
0.25758,
-0.795922
],
"bond_order_sums": [
1.244551,
1.525015,
1.521027,
1.266593
],
"spin_moments": [
0.000093,
0.000292,
0.000273,
0.000115
],
"dipoles": [
[
0.027545,
0.041761,
-0.046564
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Hg",
"Li",
"Pd"
] | 3 | {
"Li": 32,
"Hg": 16,
"Pd": 8
} | {
"Li": 4,
"Hg": 2,
"Pd": 1
} | Li4Hg2Pd | AB2C4 | Hg-Li-Pd | 985.091429 | 7.219576 | 17.590918 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.83937917,
0.01329547,
-0.02303387
],
[
-4.5323561,
12.90607938,
0.04606774
],
[
-4.61404616,
-6.43744822,
... | -115.593376 | [
[
-0.51543457,
0.37241028,
0.03270077
],
[
0.15103018,
-0.81864297,
0.38241993
],
[
2.32985434,
1.27179728,
0.63839042
],
[
0.2736667,
-0.5626369,
0.13332946
],
[
0.24199614,
-0.09717763,
0.48397313
],
[
0.06438864,
0.06995964,
... | [
-2.066577772,
-0.640834838,
-0.433050111,
-0.640834811,
-1.935085848,
-0.057725153,
-0.433050081,
-0.057724839,
-2.353864253
] | matpes-custom_67510f51969bff2ecc0017fe | null | PBE | null | null | [
0.6367350728,
0.916095754,
2.730060786,
0.6397112543,
0.5497595967,
0.4938265715,
1.6340252102,
0.4354444979,
0.4425164747,
0.4206404887,
0.3734812246,
0.4570074999,
0.3738567769,
0.3265161957,
0.2083851441,
0.2393331934,
0.6472281866,
1.032805978,
1.7058081188,
0.2006318908,
... | null | null | [
-0.039173,
-0.06135,
-0.058874,
-0.039264,
-0.047043,
-0.044259,
-0.078573,
-0.042711,
-0.040867,
-0.051482,
-0.043626,
-0.074949,
-0.064423,
-0.048684,
-0.066658,
-0.057636,
-0.039959,
-0.048143,
-0.05307,
-0.059578,
-0.038121,
-0.041199,
-0.076752,
-0.067977,
-0.065... | {
"partial_charges": [
0.648214,
0.734879,
0.72517,
0.670357,
0.669356,
0.679287,
0.734601,
0.649375,
0.640957,
0.659086,
0.626513,
0.730538,
0.708944,
0.643476,
0.704544,
0.666124,
0.634402,
0.647923,
0.63681,
0.704669,
0.667854,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Ga",
"P",
"Pa"
] | 3 | {
"Pa": 2,
"Ga": 2,
"P": 2
} | {
"Pa": 1,
"Ga": 1,
"P": 1
} | PaGaP | ABC | Ga-P-Pa | 144.912142 | 7.602607 | 24.152024 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.50854452,
0,
0
],
[
2.25427226,
3.90451409,
0
],
[
2.25427226,
1.3015047,
8.23192528
]
],
... | -38.247372 | [
[
-0.58871741,
-0.74011946,
-0.27823705
],
[
-0.73921878,
0.84121431,
-0.58216956
],
[
-0.1168076,
0.23651062,
-0.20977577
],
[
-0.10074941,
-0.10763048,
0.21284786
],
[
0.72305691,
-0.98526644,
0.18005955
],
[
0.82243629,
0.755... | [
-2.569966572,
-0.045445403,
-0.059390265,
-0.045445675,
2.063612173,
0.667369003,
-0.059390657,
0.667368191,
-1.975631273
] | matpes-custom_67510f51969bff2ecc0017ff | null | PBE | null | null | [
0.9857894602,
1.2621439366,
0.3370269462,
0.2589188586,
1.2353067208,
1.3059739753
] | null | null | [
1.025729,
1.084418,
-0.239995,
-0.228894,
-0.816332,
-0.824926
] | {
"partial_charges": [
1.535188,
1.568047,
-0.499719,
-0.460442,
-1.067779,
-1.075294
],
"bond_order_sums": [
4.392641,
4.545772,
3.005636,
2.982105,
3.828033,
3.848664
],
"spin_moments": [
0.000388,
-0.0006,
-0.000106,
-0.000152,
-0.000134,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
7 | [
"Ag",
"Er",
"Nd"
] | 3 | {
"Nd": 3,
"Er": 2,
"Ag": 2
} | {
"Nd": 3,
"Er": 2,
"Ag": 2
} | Nd3(ErAg)2 | A2B2C3 | Ag-Er-Nd | 198.234225 | 8.234085 | 28.319175 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.44671428,
-11.65090522,
0
],
[
2.44671428,
11.65090522,
0
],
[
0,
0,
3.4770082
]
],
"pb... | -27.901894 | [
[
0.82123589,
-0.50756629,
0.2347883
],
[
0.11469864,
0.21267933,
0.18732825
],
[
-0.14991453,
-0.22413473,
0.6018016
],
[
-0.48883679,
0.91175609,
-0.3585368
],
[
0.15650873,
-0.03686178,
-0.19398845
],
[
0.01307935,
-0.6406264... | [
-0.717898123,
-0.82714208,
-0.05743402,
-0.827142632,
-1.693576937,
0.599465466,
-0.057434679,
0.599465955,
-0.487660993
] | matpes-custom_67510f51969bff2ecc001800 | null | PBE | null | null | [
0.9935680508,
0.3057452349,
0.6594512183,
1.0949014622,
0.2519628785,
0.6408791647,
0.713910619
] | null | null | [
-0.079678,
0.023982,
-0.098867,
0.041505,
0.084358,
0.021163,
0.007537
] | {
"partial_charges": [
0.283601,
0.66831,
0.210011,
0.148246,
0.056881,
-0.670243,
-0.696807
],
"bond_order_sums": [
3.377409,
2.818766,
3.464974,
3.535551,
3.270258,
2.789136,
2.75503
],
"spin_moments": [
0.001608,
-0.002144,
-0.001535,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Mn",
"Ni",
"Re"
] | 3 | {
"Mn": 2,
"Re": 4,
"Ni": 4
} | {
"Mn": 1,
"Re": 2,
"Ni": 2
} | Mn(ReNi)2 | AB2C2 | Mn-Ni-Re | 127.418463 | 14.198258 | 12.741846 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.18608006,
0,
0
],
[
0,
6.18608006,
0
],
[
0,
0,
3.32967075
]
],
"pbc": [
true,
... | -85.410748 | [
[
0.20881157,
0.31049135,
-0.70801884
],
[
-0.92016374,
0.96709667,
0.63455681
],
[
-0.92986179,
-1.14353358,
-0.55259201
],
[
-0.94319218,
1.47962171,
0.06610044
],
[
1.24997615,
0.01617018,
-0.09543365
],
[
0.29096292,
1.69635... | [
-6.140764663,
0.755475456,
-0.779250439,
0.755475515,
-9.101844863,
-0.055401838,
-0.7792386,
-0.055399178,
-13.380655069
] | matpes-custom_67510f51969bff2ecc001801 | null | PBE | null | null | [
0.8008107317,
1.4780526454,
1.5740616019,
1.7559217412,
1.2537182426,
1.7232221757,
1.5014247413,
0.5849438445,
2.2452045534,
1.250171067
] | null | null | [
-0.108835,
-0.089218,
0.034409,
0.036461,
0.031194,
0.035981,
0.013018,
0.011056,
0.017174,
0.01876
] | {
"partial_charges": [
0.106312,
0.141759,
-0.081248,
-0.08077,
-0.098476,
-0.096596,
0.032345,
0.024311,
0.026851,
0.025511
],
"bond_order_sums": [
4.079904,
3.857039,
5.709129,
5.595124,
5.676096,
5.488039,
4.384191,
4.419596,
4.142405,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ba",
"F",
"Ni",
"Zn"
] | 4 | {
"Ba": 8,
"Zn": 12,
"Ni": 4,
"F": 48
} | {
"Ba": 2,
"Zn": 3,
"Ni": 1,
"F": 12
} | Ba2Zn3NiF12 | AB2C3D12 | Ba-F-Ni-Zn | 1,068.765371 | 4.70805 | 14.843963 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.44030604,
0.02939318,
0.0208483
],
[
7.1569383,
12.54199094,
0.0208483
],
[
3.57846915,
2.08296529,
... | -305.544166 | [
[
-0.66677514,
1.49349292,
-1.35448043
],
[
0.19811649,
1.20163082,
0.40601471
],
[
1.55140782,
-1.19192855,
1.17851124
],
[
-0.13328047,
-0.64059002,
0.63497512
],
[
-0.91013574,
0.1593623,
0.42700091
],
[
1.17073859,
0.4052929... | [
-3.391268818,
0.781594476,
0.12317026,
0.781461752,
-3.17648557,
0.648684546,
0.122312248,
0.64509961,
-4.966252494
] | matpes-custom_67510f51969bff2ecc001802 | null | PBE | null | null | [
2.1236118818,
1.2837502545,
2.2839546044,
0.9117634893,
1.0178768025,
2.0985223443,
1.3684097482,
1.3405659516,
1.2207064557,
1.5462893687,
1.6342710594,
1.7186205577,
1.3325142937,
0.780520234,
1.8770040718,
1.5051863497,
2.6944618767,
2.3767546382,
4.093830091,
4.467055903,
... | null | null | [
0.880873,
0.876,
0.87025,
0.81648,
0.847158,
0.891815,
0.892234,
0.821251,
0.733024,
0.687382,
0.674422,
0.657343,
0.688275,
0.672585,
0.694218,
0.685937,
0.674888,
0.684821,
0.657781,
0.694306,
0.674812,
0.690821,
0.67813,
0.704495,
-0.362035,
-0.372681,
-0.35962... | {
"partial_charges": [
1.555131,
1.56555,
1.621453,
1.576912,
1.588461,
1.594836,
1.599391,
1.594348,
1.085517,
1.035558,
1.011195,
1.027074,
1.044728,
1.051093,
1.068823,
1.059566,
1.044101,
1.108207,
1.070067,
1.150638,
1.13506,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Li",
"Ru",
"Zr"
] | 3 | {
"Li": 18,
"Zr": 18,
"Ru": 36
} | {
"Li": 1,
"Zr": 1,
"Ru": 2
} | LiZrRu2 | ABC2 | Li-Ru-Zr | 1,101.988707 | 8.145299 | 15.305399 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.02932464,
0,
0
],
[
0,
12.03875181,
0
],
[
0,
0,
11.40031011
]
],
"pbc": [
true,
... | -505.159102 | [
[
0.09152143,
1.36529642,
-0.56610463
],
[
0.84801415,
0.01283103,
-0.00812856
],
[
-0.39968757,
1.92660556,
-0.5601228
],
[
0.45070207,
-0.09639038,
-0.03195013
],
[
1.18203038,
-0.11279109,
-0.59073965
],
[
0.51269865,
0.57208... | [
-7.295611345,
-0.429597181,
0.308057445,
-0.429597486,
-8.477920836,
0.309850574,
0.308056921,
0.309850136,
-8.403560271
] | matpes-custom_67510f51969bff2ecc001803 | null | PBE | null | null | [
1.4808392684,
0.848150168,
2.0457997675,
0.4620002944,
1.3262318739,
0.8796082635,
0.3874008331,
2.0823562004,
0.8638291173,
2.4824305396,
1.5043799979,
1.0640548239,
0.2785285985,
1.000685224,
1.6703437034,
2.009597289,
0.7231261012,
1.2435535013,
2.6523381208,
1.8680212752,
... | null | null | [
-0.056035,
-0.070498,
-0.063729,
-0.061631,
-0.064376,
-0.067725,
-0.059622,
-0.065752,
-0.05362,
-0.067569,
-0.059554,
-0.064367,
-0.069255,
-0.060077,
-0.06945,
-0.069692,
-0.059038,
-0.07051,
0.195587,
0.186455,
0.22973,
0.231882,
0.220378,
0.223959,
0.20116,
0.1... | {
"partial_charges": [
0.643967,
0.663368,
0.635036,
0.630087,
0.655094,
0.582846,
0.569777,
0.627345,
0.599008,
0.643068,
0.647371,
0.621222,
0.625936,
0.649904,
0.656034,
0.666396,
0.62851,
0.667353,
0.733613,
0.827256,
0.802261,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"In",
"Sb",
"Tb"
] | 3 | {
"Tb": 36,
"In": 18,
"Sb": 18
} | {
"Tb": 2,
"In": 1,
"Sb": 1
} | Tb2InSb | ABC2 | In-Sb-Tb | 2,131.742532 | 7.773786 | 29.607535 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.10159865,
0,
0
],
[
0,
13.3197744,
-2.3657205
],
[
9.8e-7,
-0.11670747,
12.23629424
]
],
... | -339.212415 | [
[
-0.01949321,
-0.13034762,
0.36314718
],
[
0.09804688,
0.58117035,
-0.33834525
],
[
0.46058204,
0.05172631,
0.38085769
],
[
0.04497248,
-0.2882023,
-1.19853851
],
[
0.13752202,
-0.06493711,
0.13659966
],
[
-0.08696234,
-0.05258... | [
-0.367875697,
-0.09538301,
0.021454059,
-0.095383074,
-0.184839006,
0.205478115,
0.021453763,
0.205477959,
-0.382622762
] | matpes-custom_67510f51969bff2ecc001804 | null | PBE | null | null | [
0.3863241665,
0.6795952285,
0.5998866616,
1.2335224561,
0.2044226048,
0.35599641,
0.5288764884,
0.6047806066,
0.3869762756,
0.8053479641,
0.8951037436,
0.7528850176,
0.5146307826,
0.8390293545,
0.723753375,
1.2100550979,
0.4957602863,
0.429476527,
0.9507164144,
0.5000821383,
... | null | null | [
0.543579,
0.539719,
0.474015,
0.500896,
0.544811,
0.536362,
0.462432,
0.462707,
0.53178,
0.554795,
0.472413,
0.47218,
0.543145,
0.546248,
0.487223,
0.470077,
0.539936,
0.541053,
0.474041,
0.477376,
0.557863,
0.532655,
0.471547,
0.468512,
0.531809,
0.552701,
0.4686... | {
"partial_charges": [
1.413559,
1.392364,
1.049283,
1.101894,
1.408979,
1.384341,
1.018084,
1.025898,
1.376251,
1.408276,
1.028837,
1.034064,
1.406917,
1.398952,
1.070294,
1.038949,
1.4052,
1.404133,
1.047893,
1.051725,
1.430963,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ca",
"Mg",
"Pm",
"Ru"
] | 4 | {
"Ca": 18,
"Pm": 18,
"Mg": 18,
"Ru": 18
} | {
"Ca": 1,
"Pm": 1,
"Mg": 1,
"Ru": 1
} | CaPmMgRu | ABCD | Ca-Mg-Pm-Ru | 1,702.043047 | 5.451888 | 23.639487 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.34118589,
0,
0
],
[
5.11372864,
8.8572378,
0
],
[
7.67059296,
4.4286189,
12.52602582
]
],
... | -299.647294 | [
[
1.11633566,
0.13576693,
-0.42609342
],
[
-0.57076123,
-0.48666023,
-0.61891624
],
[
-0.58817564,
0.35410731,
0.93422607
],
[
0.03770881,
0.87461824,
1.04760685
],
[
1.22415485,
0.17327325,
-0.84996342
],
[
-0.68332956,
1.01665... | [
-0.993617888,
0.329347795,
0.004592254,
0.32934759,
-2.191687187,
0.328870998,
0.004592415,
0.328871143,
-1.529071516
] | matpes-custom_67510f51969bff2ecc001805 | null | PBE | null | null | [
1.2025778842,
0.9724525044,
1.1593622904,
1.3652322631,
1.5003388055,
1.5048177963,
1.5085678149,
1.0869114896,
2.3786566227,
1.1501600991,
1.2746247419,
1.0565352058,
2.5267841834,
1.66577001,
1.5668032751,
1.0599996336,
2.3280092441,
2.0679610745,
1.2955071589,
1.3628228719,
... | null | null | [
-0.112175,
-0.067827,
-0.091431,
-0.076887,
-0.089067,
-0.07661,
-0.130107,
-0.067937,
-0.074173,
-0.098434,
-0.08594,
-0.056725,
-0.090803,
-0.085911,
-0.092183,
-0.080624,
-0.061948,
-0.082931,
0.149532,
0.154163,
0.160207,
0.177245,
0.175325,
0.164168,
0.118422,
... | {
"partial_charges": [
0.715007,
0.685589,
0.751613,
0.676971,
0.756539,
0.681893,
0.752258,
0.715364,
0.783733,
0.702834,
0.779666,
0.703261,
0.749521,
0.69587,
0.727082,
0.693914,
0.732084,
0.767338,
0.618615,
0.773059,
0.688365,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"Cs",
"F",
"I"
] | 4 | {
"Cs": 1,
"Au": 1,
"I": 2,
"F": 1
} | {
"Cs": 1,
"Au": 1,
"I": 2,
"F": 1
} | CsAuI2F | ABCD2 | Au-Cs-F-I | 161.468211 | 6.197955 | 32.293642 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.86254544,
0,
0
],
[
0,
5.86254544,
0
],
[
0,
0,
4.69801707
]
],
"pbc": [
true,
... | -13.200212 | [
[
0.11764489,
-0.39003086,
-0.12293202
],
[
-0.02421315,
0.041066,
-1.10991965
],
[
-0.20320339,
-0.21435513,
0.01155049
],
[
0.19535448,
0.51986669,
0.00800382
],
[
-0.08558283,
0.04345329,
1.21329737
]
] | [
-0.281393769,
-0.040224516,
-0.022224687,
-0.040224562,
-0.535367187,
-0.082937135,
-0.022224798,
-0.082937035,
-2.725534412
] | matpes-custom_67510f51969bff2ecc001806 | null | PBE | null | null | [
0.4255310487,
1.1109429879,
0.2955895013,
0.5554176891,
1.2170879661
] | null | null | [
0.393721,
0.373665,
-0.196827,
-0.206433,
-0.364127
] | {
"partial_charges": [
0.7909,
0.561235,
-0.429458,
-0.428726,
-0.493952
],
"bond_order_sums": [
1.134146,
2.780418,
1.904738,
1.921396,
1.070247
],
"spin_moments": [
-0.000048,
0.000174,
-0.00004,
-0.000043,
0.000004
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Mo",
"N",
"W"
] | 3 | {
"Mo": 3,
"W": 1,
"N": 1
} | {
"Mo": 3,
"W": 1,
"N": 1
} | Mo3WN | ABC3 | Mo-N-W | 106.557695 | 7.568374 | 21.311539 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.74090885,
0,
0
],
[
0,
4.74090885,
0
],
[
0,
0,
4.74090885
]
],
"pbc": [
true,
... | -43.35764 | [
[
1.05039623,
0.2506851,
-0.79263638
],
[
0.00689003,
0.35312584,
-0.15867047
],
[
-1.47865247,
-2.32413571,
-0.75723884
],
[
0.83671952,
0.00925958,
-0.04383401
],
[
-0.41535331,
1.71106519,
1.7523797
]
] | [
1.440967656,
2.589151143,
-0.653169487,
2.589148413,
1.38239974,
0.800056895,
-0.653169201,
0.800059863,
-5.176523047
] | matpes-custom_67510f51969bff2ecc001807 | null | PBE | null | null | [
1.3395699647,
0.3871971713,
2.8568217631,
0.8379180839,
2.4841692916
] | null | null | [
0.305068,
0.126544,
0.271307,
-0.122054,
-0.580864
] | {
"partial_charges": [
0.440809,
0.180162,
0.384103,
-0.49147,
-0.513605
],
"bond_order_sums": [
4.640964,
4.479933,
4.859108,
7.842006,
2.40753
],
"spin_moments": [
-0.156119,
1.355289,
-0.135566,
0.006424,
0.051635
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cd",
"Cl",
"Re"
] | 3 | {
"Cd": 1,
"Re": 1,
"Cl": 2
} | {
"Cd": 1,
"Re": 1,
"Cl": 2
} | CdReCl2 | ABC2 | Cd-Cl-Re | 104.73096 | 5.858908 | 26.18274 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.10749863,
-0.02569681,
0.01750594
],
[
1.39139817,
5.94694975,
-0.01750595
],
[
-2.21698789,
-4.90139427,
... | -15.022999 | [
[
0.02307935,
-0.12443026,
-0.08304756
],
[
0.38905508,
-0.00728407,
-0.56770175
],
[
0.32926586,
0.2963789,
0.01391829
],
[
-0.7414003,
-0.16466456,
0.63683101
]
] | [
3.297536068,
1.214369115,
-2.037693045,
1.214369237,
0.832504439,
-0.498222054,
-2.037700797,
-0.498227346,
1.928661039
] | matpes-custom_67510f51969bff2ecc001808 | null | PBE | null | null | [
0.1513685675,
0.6882602632,
0.4432270047,
0.9911319576
] | null | null | [
0.281836,
0.129561,
-0.288665,
-0.122732
] | {
"partial_charges": [
0.334389,
0.002985,
-0.33333,
-0.004044
],
"bond_order_sums": [
2.476855,
3.801281,
1.441277,
2.098011
],
"spin_moments": [
0.054759,
2.85305,
0.060088,
0.032564
],
"dipoles": [
[
-0.227086,
-0.177082,
-0.006783
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Au",
"Cu",
"K"
] | 3 | {
"K": 18,
"Cu": 36,
"Au": 18
} | {
"K": 1,
"Cu": 2,
"Au": 1
} | KCu2Au | ABC2 | Au-Cu-K | 1,492.948817 | 7.270612 | 20.7354 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.32267362,
0.00342974,
0.00860592
],
[
9.14621505,
16.06254705,
-0.01290885
],
[
-11.09699445,
-12.70795329,
... | -180.526071 | [
[
-0.45068525,
0.0403981,
-0.44633171
],
[
0.15929961,
0.06029351,
1.34439381
],
[
1.08102272,
-0.48475586,
-0.2880111
],
[
0.35071096,
-0.11686232,
-0.10699748
],
[
-0.21284423,
0.23838048,
0.95701142
],
[
1.05331379,
-0.550063... | [
-3.662965819,
0.880445683,
-0.254727577,
0.880447258,
-5.289563354,
-0.569267623,
-0.254729121,
-0.569268197,
-6.097946775
] | matpes-custom_67510f51969bff2ecc001809 | null | PBE | null | null | [
0.6355794179,
1.3551407268,
1.2192410585,
0.3848420975,
1.0089592546,
1.2733383909,
1.3683042851,
1.1904494101,
0.8951341092,
1.494347635,
1.2475765552,
0.4490762755,
0.5304136734,
0.8260730503,
0.9426614345,
0.6144616552,
0.9529765585,
2.5770037208,
0.7983806452,
0.672023022,
... | null | null | [
0.26227,
0.214873,
0.307907,
0.259018,
0.220533,
0.237521,
0.225427,
0.261652,
0.284165,
0.230013,
0.26179,
0.234652,
0.23194,
0.227355,
0.247186,
0.23408,
0.262748,
0.213388,
-0.013434,
-0.017256,
-0.064675,
-0.036449,
-0.04984,
-0.089299,
-0.032539,
-0.01515,
-0... | {
"partial_charges": [
0.722426,
0.709223,
0.746237,
0.727235,
0.7042,
0.699307,
0.689242,
0.704226,
0.723419,
0.699871,
0.707642,
0.716483,
0.716387,
0.710527,
0.704017,
0.715194,
0.714643,
0.704232,
-0.12989,
-0.11425,
-0.20895,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Li",
"Ru",
"Te"
] | 3 | {
"Li": 12,
"Te": 36,
"Ru": 12
} | {
"Li": 1,
"Te": 3,
"Ru": 1
} | LiTe3Ru | ABC3 | Li-Ru-Te | 1,769.499553 | 5.52706 | 29.491659 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.84933306,
0,
0
],
[
0,
10.56622204,
0
],
[
0,
0,
10.56622204
]
],
"pbc": [
true,... | -236.14617 | [
[
-0.58236288,
-0.22973941,
-0.26227672
],
[
-0.52685115,
0.16304147,
0.01478257
],
[
-0.29799671,
-0.16972107,
0.72523386
],
[
-0.28436513,
-0.04060348,
-0.30778753
],
[
-0.42784017,
0.46512233,
1.01003347
],
[
-0.02763057,
-0.... | [
-1.919862303,
0.471916785,
0.927897504,
0.47191653,
-2.482921149,
-0.247702606,
0.92789728,
-0.247702887,
-3.955276174
] | matpes-custom_67510f51969bff2ecc00180a | null | PBE | null | null | [
0.6787604867,
0.5517002624,
0.8022290399,
0.4210051465,
1.1914502102,
1.1154507651,
0.4819916893,
1.1229619543,
0.7695929752,
0.625630385,
0.6890916168,
0.9896708538,
0.5566650047,
1.2821593967,
0.7683894483,
0.198257472,
1.2083387998,
0.5905783713,
2.1991794398,
2.7263336939,
... | null | null | [
0.176935,
0.16835,
0.173184,
0.215268,
0.190427,
0.136742,
0.165982,
0.155312,
0.235724,
0.195337,
0.162564,
0.184887,
-0.01622,
-0.253941,
-0.115058,
-0.110219,
-0.017534,
-0.189023,
0.000471,
0.03499,
-0.012137,
-0.071983,
-0.168461,
-0.08359,
-0.102584,
-0.1679,
... | {
"partial_charges": [
0.711001,
0.723658,
0.709787,
0.754572,
0.71854,
0.713536,
0.71611,
0.671109,
0.747962,
0.726482,
0.721346,
0.700498,
0.045521,
-0.606443,
-0.296229,
-0.290076,
-0.058057,
-0.510545,
-0.01229,
0.064387,
-0.00099... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Re",
"Ti",
"Zn"
] | 3 | {
"Ti": 3,
"Zn": 1,
"Re": 1
} | {
"Ti": 3,
"Zn": 1,
"Re": 1
} | Ti3ZnRe | ABC3 | Re-Ti-Zn | 107.674636 | 6.094966 | 21.534927 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.75741609,
0,
0
],
[
0,
4.75741609,
0
],
[
0,
0,
4.75741609
]
],
"pbc": [
true,
... | -33.422789 | [
[
0.1062649,
-1.07616493,
0.0032084
],
[
0.14498332,
-0.1488978,
-0.3298375
],
[
0.52024659,
0.21038719,
-0.00665977
],
[
0.00198057,
-0.00248891,
-0.01123827
],
[
-0.77347538,
1.01716445,
0.34452714
]
] | [
-0.02312785,
-0.229805536,
-0.188793713,
-0.229805726,
-1.742153528,
0.29248431,
-0.188793864,
0.292484171,
0.121308386
] | matpes-custom_67510f51969bff2ecc00180b | null | PBE | null | null | [
1.0814034767,
0.3898506051,
0.561216212,
0.0116797279,
1.3234752102
] | null | null | [
0.196577,
0.20485,
0.202317,
0.061651,
-0.665395
] | {
"partial_charges": [
0.88659,
0.908899,
0.879194,
-0.691974,
-1.982708
],
"bond_order_sums": [
3.51995,
3.477754,
3.468936,
2.284374,
7.655937
],
"spin_moments": [
0.425259,
0.349008,
0.3623,
0.041537,
-0.003948
],
"dipoles": [
[
-0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"F",
"Se",
"Sn"
] | 3 | {
"Sn": 1,
"Se": 1,
"F": 3
} | {
"Sn": 1,
"Se": 1,
"F": 3
} | SnSeF3 | ABC3 | F-Se-Sn | 90.795949 | 4.657493 | 18.15919 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.49457699,
0,
0
],
[
0,
4.49457699,
0
],
[
0,
0,
4.49457699
]
],
"pbc": [
true,
... | -18.811899 | [
[
0.15217864,
-0.34687986,
0.31325654
],
[
0.02422581,
0.42326959,
-0.13377933
],
[
-0.26699211,
0.03319628,
-0.51790001
],
[
0.2243006,
0.29830534,
-0.05653916
],
[
-0.13371295,
-0.40789134,
0.39496197
]
] | [
-1.642109703,
0.563316164,
0.59464999,
0.563316313,
-0.412162253,
-0.407944744,
0.594649791,
-0.407944828,
-0.718303992
] | matpes-custom_67510f51969bff2ecc00180c | null | PBE | null | null | [
0.4915420995,
0.4445682679,
0.5836156271,
0.3774831276,
0.583309057
] | null | null | [
0.573933,
0.24544,
-0.283683,
-0.281463,
-0.254227
] | {
"partial_charges": [
1.356353,
0.271106,
-0.552773,
-0.554392,
-0.520295
],
"bond_order_sums": [
2.687217,
1.2193,
1.164041,
1.171892,
1.257855
],
"spin_moments": [
0.061703,
2.099334,
0.09084,
0.086212,
0.113043
],
"dipoles": [
[
0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Ba",
"Pb",
"Tl"
] | 3 | {
"Ba": 12,
"Tl": 8,
"Pb": 36
} | {
"Ba": 3,
"Tl": 2,
"Pb": 9
} | Ba3Tl2Pb9 | A2B3C9 | Ba-Pb-Tl | 1,984.985289 | 8.986377 | 35.446166 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.74262822,
0,
2.4965393
],
[
2.19893931,
9.34818712,
2.71848241
],
[
1.0291926,
-0.30815186,
19.93243... | -177.213336 | [
[
-0.21917166,
0.22142593,
-0.2710174
],
[
0.47370245,
0.40446825,
0.32268061
],
[
-0.51285439,
-0.93716599,
-0.32483417
],
[
0.5579515,
0.67827916,
0.08049768
],
[
0.06576059,
0.5109295,
-0.40213337
],
[
0.16135765,
-1.06245469... | [
-2.336053322,
0.133070488,
-0.616062476,
0.133070479,
-2.203513088,
-0.612203196,
-0.61606246,
-0.61220336,
-3.049115913
] | matpes-custom_67510f51969bff2ecc00180d | null | PBE | null | null | [
0.4129359395,
0.7015064878,
1.1166095809,
0.8819593935,
0.6535171432,
1.1202469685,
0.8432789832,
1.4874232021,
0.424456991,
0.5844068108,
0.8975043118,
0.6603400359,
0.836351916,
0.6460145311,
1.4157343455,
1.0602735504,
0.9894788107,
1.1444593063,
2.6363980164,
1.5079538205,
... | null | null | [
0.23609,
0.210191,
0.208737,
0.245531,
0.214746,
0.223644,
0.227147,
0.233497,
0.215895,
0.245966,
0.221598,
0.221046,
-0.013306,
-0.022933,
-0.00784,
-0.027073,
-0.043807,
-0.05577,
-0.050786,
-0.056815,
-0.029385,
-0.099713,
-0.149705,
-0.051433,
-0.090275,
-0.067... | {
"partial_charges": [
0.887864,
0.88006,
0.882182,
0.908412,
0.891483,
0.88162,
0.885742,
0.892746,
0.913825,
0.94034,
0.886731,
0.914623,
-0.050539,
-0.103134,
-0.069559,
-0.089102,
-0.149571,
-0.080187,
-0.119152,
-0.101906,
-0.185... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cd",
"Pt",
"Sb",
"Te"
] | 4 | {
"Cd": 1,
"Sb": 1,
"Te": 2,
"Pt": 1
} | {
"Cd": 1,
"Sb": 1,
"Te": 2,
"Pt": 1
} | CdSbTe2Pt | ABCD2 | Cd-Pt-Sb-Te | 161.396799 | 7.04205 | 32.27936 | {
"crystal_system": "tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.47179751,
0,
0
],
[
0,
5.47179751,
0
],
[
0,
0,
5.39057239
]
],
"pbc": [
true,
... | -11.421344 | [
[
-0.11642208,
-0.05551886,
0.00861925
],
[
-0.03028872,
-0.00423465,
-0.01597451
],
[
0.02207888,
0.08664708,
0.01434012
],
[
0.13564732,
-0.02018988,
-0.02227814
],
[
-0.0110154,
-0.00670369,
0.01529328
]
] | [
-0.078456545,
0.001309083,
-0.000403204,
0.001309106,
-0.073147931,
-0.00062349,
-0.000403251,
-0.000623461,
-0.636632197
] | matpes-custom_67510f51969bff2ecc00180e | null | PBE | null | null | [
0.129270012,
0.0345039677,
0.0905584477,
0.1389393472,
0.0200040723
] | null | null | [
0.33782,
-0.018675,
-0.129006,
-0.129012,
-0.061127
] | {
"partial_charges": [
0.289492,
0.174341,
-0.121355,
-0.121334,
-0.221144
],
"bond_order_sums": [
3.930805,
2.731851,
2.713518,
2.713657,
1.505549
],
"spin_moments": [
0.000044,
0.00074,
-0.000258,
-0.000275,
-0.002046
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"Ti"
] | 2 | {
"Ti": 2,
"Au": 3
} | {
"Ti": 2,
"Au": 3
} | Ti2Au3 | A2B3 | Au-Ti | 86.901133 | 13.120451 | 17.380227 | {
"crystal_system": "monoclinic",
"symbol": "C2",
"number": 5,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.34576217,
0,
-0.74531105
],
[
-0.1660283,
3.34164311,
-0.74531302
],
[
-0.02212184,
-0.02325266,
7.78... | -27.157772 | [
[
0.29710684,
-0.01361444,
-0.4357827
],
[
0.02343045,
-0.07777858,
0.78678322
],
[
0.00376049,
-0.02821579,
-0.06172938
],
[
-0.07547394,
0.11819746,
0.12110911
],
[
-0.24882384,
0.00141136,
-0.41038026
]
] | [
-0.560002447,
0.144655687,
0.263941116,
0.144655179,
-0.603413671,
0.374250034,
0.26394239,
0.374251208,
0.981477817
] | matpes-custom_67510f51969bff2ecc00180f | null | PBE | null | null | [
0.5276024914,
0.7909654409,
0.0679763815,
0.1852953634,
0.479924216
] | null | null | [
0.143952,
0.145499,
-0.137838,
-0.075077,
-0.076537
] | {
"partial_charges": [
0.949762,
0.962639,
-1.110394,
-0.393321,
-0.408685
],
"bond_order_sums": [
2.950615,
2.941971,
4.499465,
3.720612,
3.789701
],
"spin_moments": [
0.620542,
0.635666,
0.185312,
0.029532,
0.036443
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"K",
"Li",
"Zr"
] | 3 | {
"K": 1,
"Li": 1,
"Zr": 2
} | {
"K": 1,
"Li": 1,
"Zr": 2
} | KLiZr2 | ABC2 | K-Li-Zr | 108.47981 | 3.497536 | 27.119953 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.94390857,
-0.00413567,
0
],
[
-4.57456629,
5.22410055,
0
],
[
0,
0,
2.99198872
]
],
"pb... | -16.838096 | [
[
0.7534031,
0.08528029,
-0.01417766
],
[
-0.16299085,
-0.5073487,
-0.07040668
],
[
-0.29626364,
-0.00648419,
0.00607507
],
[
-0.29414861,
0.42855261,
0.07850927
]
] | [
-0.811292493,
0.096936567,
0.116017197,
0.096936715,
-0.633858574,
-0.098367411,
0.116017223,
-0.098367381,
-0.098057012
] | matpes-custom_67510f51969bff2ecc001810 | null | PBE | null | null | [
0.7583468632,
0.5375182054,
0.2963968549,
0.5256847437
] | null | null | [
0.240659,
-0.155701,
-0.043056,
-0.041902
] | {
"partial_charges": [
0.289964,
0.139945,
-0.218318,
-0.211592
],
"bond_order_sums": [
1.463565,
1.06439,
4.39194,
4.384485
],
"spin_moments": [
0.023491,
0.007396,
0.071349,
0.083654
],
"dipoles": [
[
-0.030154,
0.01021,
0.013093
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
9 | [
"Cd",
"Dy",
"Pd"
] | 3 | {
"Dy": 2,
"Cd": 3,
"Pd": 4
} | {
"Dy": 2,
"Cd": 3,
"Pd": 4
} | Dy2Cd3Pd4 | A2B3C4 | Cd-Dy-Pd | 177.375971 | 10.184706 | 19.708441 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.72826102,
0,
0
],
[
-2.36413051,
4.13152924,
0.5493976
],
[
0,
-0.96542259,
8.95155142
]
],... | -37.781553 | [
[
0.00093894,
0.02935272,
0.39358896
],
[
-0.19547813,
-0.09828011,
0.21537547
],
[
0.23234292,
-0.08340582,
-0.29092607
],
[
-0.22003713,
0.08752522,
0.0481877
],
[
-0.38210275,
0.05247508,
0.27009023
],
[
0.11395627,
-0.013429... | [
-0.952167409,
0.124641374,
0.233287301,
0.124641315,
-0.19052637,
-0.03854279,
0.233287129,
-0.038542544,
-1.228533915
] | matpes-custom_67510f51969bff2ecc001811 | null | PBE | null | null | [
0.3946830795,
0.3070134727,
0.3815465129,
0.2416589687,
0.4708554746,
0.4672785338,
0.1340898698,
0.3787397391,
0.1643948986
] | null | null | [
-0.030665,
-0.02474,
-0.023656,
-0.04071,
-0.02615,
0.03219,
0.03955,
0.043817,
0.030365
] | {
"partial_charges": [
1.086327,
1.08499,
-0.073242,
-0.103082,
-0.070196,
-0.571003,
-0.401886,
-0.377545,
-0.574363
],
"bond_order_sums": [
3.05461,
2.997903,
3.131911,
3.239655,
3.169647,
3.361307,
3.130227,
3.076489,
3.37093
],
"spin_... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ag",
"Na",
"Pr"
] | 3 | {
"Na": 1,
"Pr": 1,
"Ag": 2
} | {
"Na": 1,
"Pr": 1,
"Ag": 2
} | NaPrAg2 | ABC2 | Ag-Na-Pr | 99.707494 | 6.322461 | 24.926873 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.20492249,
0,
0
],
[
2.60246124,
4.5075951,
0
],
[
2.60246124,
1.5025317,
4.24980141
]
],
... | -11.686771 | [
[
0.15978698,
-0.10370318,
-0.01708939
],
[
-1.58638382,
0.54526548,
-0.13572449
],
[
0.82130722,
-0.45469489,
0.0065437
],
[
0.60528961,
0.0131326,
0.14627018
]
] | [
-2.108153982,
-0.021348484,
0.277304382,
-0.021348538,
-0.598985346,
-0.791632458,
0.27730418,
-0.791632294,
-1.864080807
] | matpes-custom_67510f51969bff2ecc001812 | null | PBE | null | null | [
0.1912544791,
1.6829584681,
0.9387948725,
0.6228506584
] | null | null | [
0.172323,
0.011398,
-0.092046,
-0.091676
] | {
"partial_charges": [
0.571862,
1.187575,
-0.876995,
-0.882441
],
"bond_order_sums": [
0.86475,
2.923394,
2.608318,
2.58174
],
"spin_moments": [
0.007443,
0.078059,
0.031979,
0.033782
],
"dipoles": [
[
0.014093,
-0.006919,
0.002028
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"In",
"N",
"Nb",
"Se"
] | 4 | {
"Nb": 1,
"In": 1,
"Se": 1,
"N": 2
} | {
"Nb": 1,
"In": 1,
"Se": 1,
"N": 2
} | NbInSeN2 | ABCD2 | In-N-Nb-Se | 88.678231 | 5.892855 | 17.735646 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.10194918,
0,
0
],
[
0,
4.10194918,
0
],
[
0,
0,
5.27031377
]
],
"pbc": [
true,
... | -25.562472 | [
[
0.52782138,
-0.80297228,
2.43693083
],
[
-0.92557904,
1.9177725,
-0.0906424
],
[
-0.50411788,
0.06055123,
0.41099558
],
[
-0.21617517,
-1.82516915,
-1.07323751
],
[
1.11805072,
0.64981769,
-1.6840465
]
] | [
4.872955311,
-0.496798151,
0.220444007,
-0.496798749,
0.252367126,
-1.59860103,
0.220444793,
-1.598601372,
0.387973903
] | matpes-custom_67510f51969bff2ecc001813 | null | PBE | null | null | [
2.6195403722,
2.1313760733,
0.6532370589,
2.1283357073,
2.1232788458
] | null | null | [
0.731449,
0.491415,
-0.254836,
-0.490685,
-0.477343
] | {
"partial_charges": [
1.215836,
1.308057,
-0.843349,
-0.845782,
-0.834761
],
"bond_order_sums": [
2.502639,
4.02101,
3.332746,
2.432399,
2.327834
],
"spin_moments": [
-0.000172,
-0.000034,
-0.000098,
-0.000093,
-0.000307
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ni",
"Re",
"Sb"
] | 3 | {
"Re": 1,
"Ni": 2,
"Sb": 1
} | {
"Re": 1,
"Ni": 2,
"Sb": 1
} | ReNi2Sb | ABC2 | Ni-Re-Sb | 58.004989 | 12.176825 | 14.501247 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.02171755,
-0.01205799,
-0.00999287
],
[
2.15096791,
4.53774503,
0.00999291
],
[
-3.11279452,
-3.01335621,
... | -25.721518 | [
[
1.04193778,
0.47053107,
-0.54732653
],
[
0.08997605,
-0.35866525,
0.36771886
],
[
-0.69001138,
0.03980041,
-0.93005729
],
[
-0.44190245,
-0.15166622,
1.10966495
]
] | [
-4.304541569,
-1.759570222,
0.093377951,
-1.759569737,
-3.03335922,
0.981463857,
0.093377753,
0.981465161,
-4.509189393
] | matpes-custom_67510f51969bff2ecc001814 | null | PBE | null | null | [
1.2675173197,
0.5214917172,
1.1587520614,
1.2040086041
] | null | null | [
0.090507,
0.095965,
0.093086,
-0.279559
] | {
"partial_charges": [
-0.268464,
-0.007073,
-0.028332,
0.303869
],
"bond_order_sums": [
5.562222,
3.162934,
3.515819,
5.117347
],
"spin_moments": [
0.001779,
0.001378,
0.001399,
-0.000162
],
"dipoles": [
[
0.02099,
0.06256,
-0.048878
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Li",
"Os",
"Pb"
] | 3 | {
"Li": 1,
"Os": 1,
"Pb": 3
} | {
"Li": 1,
"Os": 1,
"Pb": 3
} | LiOsPb3 | ABC3 | Li-Os-Pb | 123.222405 | 11.033718 | 24.644481 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.97618549,
0,
0
],
[
0,
4.97618549,
0
],
[
0,
0,
4.97618549
]
],
"pbc": [
true,
... | -18.207862 | [
[
-0.83810579,
0.62751458,
0.83755662
],
[
-0.6773142,
0.41206958,
-0.02259986
],
[
-0.17847386,
-1.26215498,
0.05226052
],
[
0.1968057,
-0.00029958,
-1.18306171
],
[
1.49708815,
0.2228704,
0.31584442
]
] | [
-2.884979252,
-1.320917313,
0.24579817,
-1.320916192,
-2.848842562,
-0.051963316,
0.245793096,
-0.051947403,
-2.136068352
] | matpes-custom_67510f51969bff2ecc001815 | null | PBE | null | null | [
1.3407822176,
0.7931372,
1.2757818286,
1.1993196334,
1.5461894585
] | null | null | [
0.26721,
-0.006098,
-0.092252,
-0.075345,
-0.093514
] | {
"partial_charges": [
0.659305,
-0.205101,
-0.157875,
-0.12718,
-0.169149
],
"bond_order_sums": [
0.879993,
2.606922,
3.12177,
2.942824,
3.082369
],
"spin_moments": [
0.014897,
1.876806,
-0.013996,
-0.015667,
-0.01018
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ca",
"Mo",
"Tc"
] | 3 | {
"Ca": 1,
"Tc": 3,
"Mo": 1
} | {
"Ca": 1,
"Tc": 3,
"Mo": 1
} | CaTc3Mo | ABC3 | Ca-Mo-Tc | 107.948604 | 6.61483 | 21.589721 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.76144761,
0,
0
],
[
0,
4.76144761,
0
],
[
0,
0,
4.76144761
]
],
"pbc": [
true,
... | -37.960597 | [
[
0.33148395,
-0.02535216,
-0.84161599
],
[
-0.23976449,
-1.13350734,
-0.29775094
],
[
-0.27145338,
0.13298593,
0.75895194
],
[
1.14325581,
0.07723331,
0.19183344
],
[
-0.96352189,
0.94864026,
0.18858154
]
] | [
2.836688859,
-0.268791511,
1.04228433,
-0.268791923,
1.728339439,
-0.545913201,
1.042273138,
-0.545902916,
-0.010275047
] | matpes-custom_67510f51969bff2ecc001816 | null | PBE | null | null | [
0.9048987876,
1.1962363992,
0.8169334381,
1.161808461,
1.3652310327
] | null | null | [
-0.002709,
-0.001506,
-0.007791,
-0.004833,
0.016839
] | {
"partial_charges": [
0.995286,
-0.392545,
-0.390494,
-0.400657,
0.18841
],
"bond_order_sums": [
1.686742,
4.505403,
4.584161,
4.512636,
6.955212
],
"spin_moments": [
0.028147,
0.717576,
0.77268,
0.767955,
-0.146587
],
"dipoles": [
[
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Er",
"In",
"Nd"
] | 3 | {
"Nd": 2,
"Er": 1,
"In": 2
} | {
"Nd": 2,
"Er": 1,
"In": 2
} | Nd2ErIn2 | AB2C2 | Er-In-Nd | 150.432113 | 7.56553 | 30.086423 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.0095519,
0,
0
],
[
2.50477595,
5.52828811,
-0.21157134
],
[
2.50477595,
1.27658488,
5.38303473
... | -20.806795 | [
[
-0.9357507,
0.19894833,
0.00653201
],
[
-0.31556022,
-0.41843004,
0.05135723
],
[
0.02869457,
-0.09301408,
0.04992679
],
[
0.82268137,
0.34088895,
0.01147534
],
[
0.39993498,
-0.02839315,
-0.11929137
]
] | [
-0.571193014,
-0.324395371,
-0.311591753,
-0.324395174,
-1.052738278,
-0.21637538,
-0.311591867,
-0.21637544,
-0.070680889
] | matpes-custom_67510f51969bff2ecc001817 | null | PBE | null | null | [
0.9566882866,
0.5265923622,
0.1093969003,
0.8905849742,
0.4183115946
] | null | null | [
0.262332,
0.262974,
0.376782,
-0.459567,
-0.442522
] | {
"partial_charges": [
0.665612,
0.669133,
0.590138,
-0.962292,
-0.962591
],
"bond_order_sums": [
3.060099,
3.026185,
2.838996,
3.789275,
3.74152
],
"spin_moments": [
0.004889,
0.004541,
0.002343,
0.000631,
0.00067
],
"dipoles": [
[
0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"C",
"Mn",
"P"
] | 3 | {
"Mn": 24,
"P": 48,
"C": 24
} | {
"Mn": 1,
"P": 2,
"C": 1
} | MnP2C | ABC2 | C-Mn-P | 1,084.649461 | 4.735996 | 11.298432 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.65550847,
0,
0
],
[
0,
12.26349632,
0
],
[
0,
0,
10.21839094
]
],
"pbc": [
true,
... | -662.855504 | [
[
-1.12200459,
3.47888939,
1.31745902
],
[
2.1321354,
-0.88029172,
2.4965146
],
[
0.89227734,
-0.29951356,
0.24149732
],
[
0.18651873,
1.15534736,
-1.07797673
],
[
-0.63939013,
0.04342507,
2.8609434
],
[
0.5932891,
0.05166365,
... | [
-2.335307978,
1.132330446,
0.263680909,
1.132330475,
-5.907400079,
-2.066338284,
0.263681651,
-2.066337761,
-4.943229217
] | matpes-custom_67510f51969bff2ecc001818 | null | PBE | null | null | [
3.8855197795,
3.3990439868,
0.9716934597,
1.5911161458,
2.9318428698,
0.8976278006,
2.7973464427,
3.039764705,
2.491882404,
2.8952122969,
1.2973947205,
2.2227896375,
2.7113993076,
1.3196064047,
2.920978068,
0.8896632838,
1.4505407477,
3.5853453865,
2.6860974217,
1.5528252592,
... | null | null | [
0.547442,
0.46821,
0.490511,
0.514513,
0.488308,
0.499552,
0.524502,
0.463903,
0.505216,
0.533456,
0.531351,
0.598111,
0.437779,
0.537394,
0.490422,
0.479253,
0.404395,
0.578836,
0.482074,
0.495411,
0.433042,
0.512711,
0.503226,
0.526917,
-0.18228,
-0.244376,
-0.2... | {
"partial_charges": [
-0.004886,
-0.012313,
-0.042924,
-0.037337,
0.004352,
-0.004769,
-0.057884,
-0.057512,
-0.12953,
-0.035214,
0.000421,
-0.049349,
-0.012487,
-0.12507,
-0.090186,
-0.027302,
-0.069286,
-0.077082,
-0.027353,
-0.032161,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"P",
"S",
"Ti",
"Zn"
] | 4 | {
"Ti": 1,
"Zn": 1,
"P": 1,
"S": 2
} | {
"Ti": 1,
"Zn": 1,
"P": 1,
"S": 2
} | TiZnPS2 | ABCD2 | P-S-Ti-Zn | 105.023955 | 3.294703 | 21.004791 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.63108926,
0,
0
],
[
0,
4.63108926,
0
],
[
0,
0,
4.89690934
]
],
"pbc": [
true,
... | -22.635729 | [
[
-0.3260125,
1.16542519,
0.94132285
],
[
-0.0139448,
-0.32130668,
-0.01753592
],
[
-0.06056878,
0.64187407,
-0.77085191
],
[
-0.06390445,
-1.74492685,
-0.07360587
],
[
0.46443052,
0.25893427,
-0.07932916
]
] | [
0.419965643,
-0.112785371,
-0.114366758,
-0.112785249,
-0.367958415,
0.137914995,
-0.114367073,
0.137915952,
-2.092667642
] | matpes-custom_67510f51969bff2ecc001819 | null | PBE | null | null | [
1.5331629827,
0.3220868649,
1.0049296324,
1.7476473657,
0.5376204793
] | null | null | [
0.883067,
0.351909,
-0.374267,
-0.433636,
-0.427073
] | {
"partial_charges": [
1.368127,
0.56318,
-0.591745,
-0.66608,
-0.673482
],
"bond_order_sums": [
3.342038,
1.285193,
2.686088,
2.586091,
2.549883
],
"spin_moments": [
-0.027274,
0.009076,
0.222503,
0.156751,
0.114111
],
"dipoles": [
[
0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Dy",
"Ge",
"Zn"
] | 3 | {
"Dy": 2,
"Zn": 1,
"Ge": 1
} | {
"Dy": 2,
"Zn": 1,
"Ge": 1
} | Dy2ZnGe | ABC2 | Dy-Ge-Zn | 93.6776 | 8.208056 | 23.4194 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.0391189,
0,
-1.15436339
],
[
0,
4.10995845,
0
],
[
-0.52858921,
0,
5.79408989
]
],
"pbc... | -17.073547 | [
[
0.14930636,
0.02888348,
0.21693607
],
[
-0.1548134,
-0.24368153,
0.73222941
],
[
0.19612741,
0.25801371,
-0.38639692
],
[
-0.19062036,
-0.04321566,
-0.56276857
]
] | [
-0.76940162,
0.16630232,
0.711094292,
0.16630193,
-0.075996525,
0.415971152,
0.711095461,
0.415971339,
-1.341379916
] | matpes-custom_67510f51969bff2ecc00181a | null | PBE | null | null | [
0.2649299965,
0.787088169,
0.5043209447,
0.5957450615
] | null | null | [
0.314245,
0.423719,
-0.004852,
-0.733112
] | {
"partial_charges": [
0.849562,
1.023028,
-0.706346,
-1.166244
],
"bond_order_sums": [
3.030788,
3.019159,
3.454572,
4.129794
],
"spin_moments": [
0.075426,
0.050286,
0.024239,
0.009447
],
"dipoles": [
[
0.04763,
0.014049,
0.107292
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Er",
"Li",
"Pm",
"Te"
] | 4 | {
"Li": 12,
"Pm": 12,
"Er": 12,
"Te": 36
} | {
"Li": 1,
"Pm": 1,
"Er": 1,
"Te": 3
} | LiPmErTe3 | ABCD3 | Er-Li-Pm-Te | 2,101.442047 | 6.656563 | 29.186695 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.77442285,
0,
0
],
[
0,
17.82988884,
0.09987438
],
[
0,
-2.30229356,
9.21340202
]
],
"p... | -317.383405 | [
[
-0.22841707,
0.52849631,
-0.10599813
],
[
0.36250099,
-0.44923863,
1.21696118
],
[
-0.37167132,
-0.17578935,
-0.3715339
],
[
-0.30531939,
0.19086291,
0.09128153
],
[
0.208916,
-0.38555188,
-0.6633266
],
[
-0.29382018,
-0.26852... | [
-3.540930439,
0.569097359,
0.380791837,
0.569097951,
-2.857871363,
0.217572278,
0.380791465,
0.217572741,
-3.787494117
] | matpes-custom_67510f51969bff2ecc00181b | null | PBE | null | null | [
0.5854214816,
1.3469286648,
0.5541470062,
0.3714578012,
0.7951718842,
1.0710662582,
0.8926730791,
0.5576095443,
2.3668615602,
0.6320522286,
0.4163613428,
0.2401601224,
1.8021604169,
0.1316445062,
1.9093977263,
1.7948199804,
2.1590490571,
1.5033980341,
2.9714191615,
2.5072676944... | null | null | [
0.09172,
0.114873,
0.098386,
0.08626,
0.066196,
0.100517,
0.1029,
0.10612,
0.136324,
0.107912,
0.095764,
0.085663,
0.502002,
0.435248,
0.538635,
0.502259,
0.51816,
0.51589,
0.483597,
0.55833,
0.501025,
0.540811,
0.53156,
0.510702,
0.542414,
0.45512,
0.51323,
0.5... | {
"partial_charges": [
0.610653,
0.652773,
0.627683,
0.599977,
0.526513,
0.611561,
0.659252,
0.600225,
0.636274,
0.657894,
0.592873,
0.565939,
1.399759,
1.192348,
1.478815,
1.399072,
1.369224,
1.423858,
1.348898,
1.45039,
1.36483,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ba",
"Br",
"H",
"O"
] | 4 | {
"Ba": 2,
"H": 4,
"Br": 2,
"O": 2
} | {
"Ba": 1,
"H": 2,
"Br": 1,
"O": 1
} | BaH2BrO | ABCD2 | Ba-Br-H-O | 177.809142 | 4.393876 | 17.780914 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.21412407,
0,
0
],
[
-2.10706203,
6.45774483,
0
],
[
0,
0,
6.53380078
]
],
"pbc": [
... | -43.439555 | [
[
0.11887271,
0.52291856,
-0.24913362
],
[
0.1544288,
-0.09886395,
0.13792397
],
[
0.46591548,
0.65841806,
-0.98583232
],
[
-1.98316037,
2.36419673,
-1.83173809
],
[
0.33120254,
-0.88674147,
0.68628163
],
[
-1.8130069,
2.3840710... | [
1.09005969,
-1.230262839,
-0.236511957,
-1.230263001,
1.223516944,
0.520967044,
-0.236511909,
0.52096686,
1.322775353
] | matpes-custom_67510f51969bff2ecc00181c | null | PBE | null | null | [
0.5913054221,
0.2294457591,
1.2737570174,
3.5885394887,
1.1691826345,
4.458211626,
1.7069588019,
0.317083734,
4.8048551524,
5.0069825884
] | null | null | [
0.570783,
0.60543,
0.010955,
0.193945,
-0.001425,
0.180695,
-0.169334,
-0.149924,
-0.625522,
-0.615602
] | {
"partial_charges": [
1.331408,
1.368756,
0.001456,
0.202369,
0.000954,
0.188754,
-0.635851,
-0.629466,
-0.900048,
-0.928331
],
"bond_order_sums": [
1.562991,
1.556761,
1.154199,
1.104891,
1.078076,
1.091999,
1.347652,
1.227983,
1.88012,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Be",
"C",
"N"
] | 3 | {
"Be": 18,
"C": 18,
"N": 18
} | {
"Be": 1,
"C": 1,
"N": 1
} | BeCN | ABC | Be-C-N | 500.061487 | 2.09379 | 9.260398 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.77685565,
-0.0074424,
-0.02509344
],
[
4.38912348,
7.59064083,
-0.00145275
],
[
2.91188566,
-1.68102916,
... | -363.943248 | [
[
0.53956965,
-0.68912051,
1.46921809
],
[
-0.33963955,
-0.58877936,
1.25576566
],
[
-0.18536291,
0.06967531,
0.70871198
],
[
-0.05665911,
0.81114649,
0.52155456
],
[
0.31562371,
-0.64620436,
0.07286594
],
[
-0.66946484,
-0.3991... | [
-7.565324453,
0.198861827,
0.692211491,
0.198862878,
-6.663469002,
-2.770132344,
0.692205389,
-2.770140373,
-3.558019435
] | matpes-custom_67510f51969bff2ecc00181d | null | PBE | null | null | [
1.7101532915,
1.4279228101,
0.7358578177,
0.9660165848,
0.7228470422,
1.9971125818,
3.1223041288,
1.0853026383,
0.9473539747,
1.7516911205,
0.7109100235,
1.6085866914,
2.0911792691,
1.1356072873,
1.3387061237,
1.4607498458,
1.3889641009,
1.3539280406,
1.0600877429,
8.9270788278... | null | null | [
0.528338,
0.483704,
0.542929,
0.545826,
0.593126,
0.596335,
0.466796,
0.621369,
0.581711,
0.556985,
0.563758,
0.511978,
0.570613,
0.517234,
0.605989,
0.511877,
0.58854,
0.498631,
-0.089174,
-0.060245,
-0.068627,
0.085494,
-0.10246,
-0.063958,
0.001151,
-0.075974,
... | {
"partial_charges": [
0.6796,
0.637497,
0.634896,
0.649266,
0.63423,
0.648969,
0.6144,
0.749086,
0.756229,
0.681412,
0.581024,
0.627986,
0.686734,
0.626361,
0.728984,
0.637683,
0.773048,
0.589666,
-0.291153,
-0.383925,
-0.27047,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"H",
"Ni",
"Pt"
] | 4 | {
"Ni": 2,
"H": 1,
"Pt": 1,
"Au": 1
} | {
"Ni": 2,
"H": 1,
"Pt": 1,
"Au": 1
} | Ni2HPtAu | ABCD2 | Au-H-Ni-Pt | 58.434933 | 14.505268 | 11.686987 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.87525352,
0,
0
],
[
0,
3.87525352,
0
],
[
0,
0,
3.89109929
]
],
"pbc": [
true,
... | -22.679032 | [
[
-0.22333477,
0.28979037,
0.28427292
],
[
-1.89364134,
-0.29410001,
-0.74982036
],
[
0.43500837,
0.17815587,
-0.14093362
],
[
0.34861859,
-0.01290964,
-0.59479502
],
[
1.33334915,
-0.16093659,
1.20127608
]
] | [
-6.103010484,
-1.492985972,
-3.371375875,
-1.49298652,
-3.462188705,
2.357588611,
-3.371379511,
2.357614282,
-3.388380667
] | matpes-custom_67510f51969bff2ecc00181e | null | PBE | null | null | [
0.4633227504,
2.0578150822,
0.4907484908,
0.6895525331,
1.8018836705
] | null | null | [
-0.061663,
-0.058165,
-0.066577,
0.09615,
0.090255
] | {
"partial_charges": [
-0.001044,
0.017013,
-0.039457,
-0.029389,
0.052876
],
"bond_order_sums": [
3.358639,
3.337234,
1.31723,
3.993781,
4.136044
],
"spin_moments": [
0.161831,
0.241752,
-0.005288,
0.257131,
0.035526
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Mo",
"Pd",
"Sb",
"Zn"
] | 4 | {
"Zn": 12,
"Sb": 12,
"Mo": 12,
"Pd": 24
} | {
"Zn": 1,
"Sb": 1,
"Mo": 1,
"Pd": 2
} | ZnSbMoPd2 | ABCD2 | Mo-Pd-Sb-Zn | 1,465.469871 | 6.743579 | 24.424498 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.61199758,
0,
0
],
[
0,
10.2955362,
0
],
[
0,
0,
9.74133172
]
],
"pbc": [
true,
... | -271.456655 | [
[
0.56546573,
0.48658767,
3.87192438
],
[
0.57151755,
0.7960231,
-0.10983382
],
[
-0.12076123,
-0.23042697,
-0.25178609
],
[
-0.15759804,
-0.27950313,
-0.05390295
],
[
-0.04891999,
0.25542286,
0.0177379
],
[
-4.03320304,
0.52853... | [
0.327483123,
-0.021901738,
0.103492457,
-0.021901832,
1.750020606,
-0.091334176,
0.103493559,
-0.091333892,
0.808866024
] | matpes-custom_67510f51969bff2ecc00181f | null | PBE | null | null | [
3.9431354855,
0.9860773569,
0.3620443319,
0.325368514,
0.2606695915,
4.4686258496,
0.6127291353,
0.5272326747,
0.5996163078,
0.34943002,
0.7710240592,
0.1491982672,
3.5294385693,
0.4485361964,
0.5437591117,
0.4834647742,
2.6021830166,
0.7580914396,
0.5003178719,
0.6891460722,
... | null | null | [
0.276728,
0.145172,
0.105541,
0.102095,
0.128072,
0.226568,
0.081934,
0.129504,
0.079395,
0.089025,
0.107736,
0.113398,
-0.405121,
-0.345548,
-0.407965,
-0.354937,
-0.463039,
-0.417068,
-0.350273,
-0.382484,
-0.408268,
-0.427232,
-0.390711,
-0.425713,
0.094783,
0.09... | {
"partial_charges": [
0.333429,
0.214186,
0.163687,
0.181898,
0.188749,
0.296739,
0.187614,
0.147971,
0.117368,
0.130151,
0.133459,
0.221438,
-0.206123,
-0.115926,
-0.119769,
-0.047721,
-0.185284,
-0.160059,
-0.092926,
-0.119081,
-0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
84 | [
"Hf",
"Rh",
"Zr"
] | 3 | {
"Hf": 24,
"Zr": 36,
"Rh": 24
} | {
"Hf": 2,
"Zr": 3,
"Rh": 2
} | Hf2Zr3Rh2 | A2B2C3 | Hf-Rh-Zr | 1,733.432416 | 9.615462 | 20.6361 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.90857625,
0,
0
],
[
-3.30285874,
11.28864446,
-0.50776376
],
[
0,
-5.81214936,
15.75865306
]
... | -737.998821 | [
[
2.45090607,
-0.07662829,
-1.02979764
],
[
0.08645089,
-0.5612811,
-3.878684
],
[
2.4059452,
0.21070889,
1.27559434
],
[
-0.71998999,
0.02735897,
-0.2636214
],
[
0.30336047,
0.28545326,
-0.06875838
],
[
-0.8069533,
-0.856328,
... | [
-4.373849793,
-1.002603694,
0.343578425,
-1.002603524,
-2.657605014,
1.644265432,
0.343578062,
1.644264927,
-1.371289331
] | matpes-custom_67510f51969bff2ecc001820 | null | PBE | null | null | [
2.659566814,
3.9200382398,
2.7313204612,
0.767222485,
0.4221834355,
1.1849666044,
2.0454756344,
1.3284379288,
1.8294742928,
2.0129127665,
0.815863917,
1.5807409443,
1.4423282464,
1.4677579374,
2.1851292962,
1.1541683806,
2.8025709448,
1.3629905734,
1.6942873203,
2.3484180666,
... | null | null | [
-0.077216,
-0.141882,
-0.075167,
-0.009151,
-0.060217,
-0.073111,
-0.025205,
-0.051928,
-0.023216,
-0.019333,
-0.052307,
-0.033821,
-0.092006,
-0.010942,
-0.062725,
-0.067539,
-0.093336,
-0.016984,
-0.088018,
-0.078803,
-0.028884,
-0.025456,
-0.020055,
-0.064303,
0.17... | {
"partial_charges": [
0.182336,
0.182718,
0.125391,
0.249709,
0.229296,
0.297854,
0.375992,
0.306373,
0.264764,
0.161637,
0.213724,
0.191551,
0.183759,
0.129009,
0.069396,
0.191708,
0.191098,
0.310064,
0.093993,
0.136342,
0.393777,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"B",
"Cs",
"H"
] | 3 | {
"Cs": 4,
"B": 36,
"H": 56
} | {
"Cs": 1,
"B": 9,
"H": 14
} | CsB9H14 | AB9C14 | B-Cs-H | 988.180541 | 1.642192 | 10.293547 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.586164,
-0.0471414,
-0.21532524
],
[
1.25278516,
8.63385399,
0.00865879
],
[
1.12448695,
0.24827677,
... | -431.975218 | [
[
-0.57919278,
0.85694147,
-0.199939
],
[
-0.07163685,
0.62510663,
-0.60852211
],
[
-0.138995,
0.44357523,
0.0922977
],
[
0.65025119,
-0.59492435,
-0.08476427
],
[
0.44395554,
-1.27456986,
-0.34868294
],
[
-3.78814385,
2.7173855... | [
-2.33412189,
0.64148763,
-0.446426637,
0.641487318,
-1.795510905,
0.270015409,
-0.446426008,
0.27001589,
-6.206517401
] | matpes-custom_67510f51969bff2ecc001821 | null | PBE | null | null | [
1.053465027,
0.8753223952,
0.4739171448,
0.885407575,
1.3939887525,
4.8580892915,
1.972475232,
1.1265470457,
1.7394955407,
1.1726390335,
5.5168219651,
2.3636222639,
1.313544333,
1.6477207219,
0.7187695565,
2.5211615998,
2.3734228447,
1.5753564328,
7.3556574604,
2.6886684372,
... | null | null | [
0.918369,
0.905219,
0.89125,
0.793317,
-0.160199,
-0.39254,
-0.403698,
-0.307436,
-0.356392,
-0.283293,
-0.328692,
-0.310436,
-0.201011,
-0.16225,
-0.274864,
-0.279552,
-0.091697,
-0.168226,
-0.188217,
-0.286902,
-0.233295,
-0.180732,
-0.20744,
-0.243832,
-0.328344,
... | {
"partial_charges": [
0.958658,
0.938716,
0.941815,
0.92519,
0.050072,
-0.152033,
-0.191076,
-0.040568,
-0.069946,
-0.014954,
-0.087661,
-0.136385,
0.000891,
0.086562,
0.023795,
-0.157296,
0.079738,
0.011825,
-0.010691,
-0.100214,
-0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ag",
"B",
"Ca",
"F"
] | 4 | {
"Ca": 1,
"Ag": 2,
"B": 1,
"F": 1
} | {
"Ca": 1,
"Ag": 2,
"B": 1,
"F": 1
} | CaAg2BF | ABCD2 | Ag-B-Ca-F | 99.022913 | 4.789694 | 19.804583 | {
"crystal_system": "orthorhombic",
"symbol": "Pmm2",
"number": 25,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.80826482,
0,
0
],
[
0,
4.28310717,
0
],
[
0,
0,
4.80826482
]
],
"pbc": [
true,
... | -15.41831 | [
[
0.00114896,
0.29584872,
0.00533105
],
[
0.03239963,
-0.0394307,
-0.02167959
],
[
-0.01164331,
-0.04603429,
-0.02735348
],
[
-0.01073443,
0.02070861,
0.01225173
],
[
-0.01117084,
-0.23109233,
0.03145029
]
] | [
0.393487801,
-0.001364422,
0.001950649,
-0.001364096,
-0.26250941,
0.006423966,
0.001950671,
0.006424114,
0.389774975
] | matpes-custom_67510f51969bff2ecc001822 | null | PBE | null | null | [
0.2958989782,
0.0554483611,
0.0547990455,
0.0263472846,
0.2334899856
] | null | null | [
0.274882,
0.23854,
0.238708,
-0.23879,
-0.513339
] | {
"partial_charges": [
1.184106,
0.035857,
0.036235,
-0.759397,
-0.496801
],
"bond_order_sums": [
1.633319,
2.034471,
2.034322,
1.848998,
1.661262
],
"spin_moments": [
0.001562,
0.00188,
0.001901,
0.009527,
-0.000039
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Al",
"Se",
"Tc"
] | 3 | {
"Al": 18,
"Tc": 18,
"Se": 36
} | {
"Al": 1,
"Tc": 1,
"Se": 2
} | AlTcSe2 | ABC2 | Al-Se-Tc | 1,201.778739 | 7.036106 | 16.691371 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.91837921,
0.00143286,
0
],
[
5.0053413,
14.05363293,
0
],
[
-6.64123452,
-4.68501794,
5.73230282
... | -344.646099 | [
[
0.16341768,
0.39280216,
0.04573188
],
[
1.03036046,
-0.00738926,
-0.24437851
],
[
-0.1683411,
-0.06642642,
0.11344277
],
[
0.01746983,
0.90320118,
0.48862343
],
[
1.88510243,
0.14193176,
-1.06313842
],
[
-0.19786789,
-0.660498... | [
-15.596582137,
-3.292688646,
-0.095579886,
-3.292688166,
-17.738297371,
-0.269410361,
-0.095580557,
-0.269411192,
-14.80786657
] | matpes-custom_67510f51969bff2ecc001823 | null | PBE | null | null | [
0.4278904999,
1.0589703182,
0.2135894597,
1.027049377,
2.1688750762,
0.778076109,
1.1296979249,
0.7785645057,
0.4307169103,
1.0336394296,
0.9508396744,
2.5530562228,
0.6448519514,
1.081616563,
0.5694379104,
0.3101198426,
1.6517980021,
1.7760415522,
1.5620827891,
2.9139701845,
... | null | null | [
-0.245887,
-0.198716,
-0.206863,
-0.425137,
-0.506389,
-0.054754,
-0.36101,
-0.171139,
-0.268174,
-0.246939,
-0.288163,
-0.220987,
-0.434576,
-0.111276,
-0.22919,
-0.324033,
-0.154634,
-0.218337,
0.371799,
0.394106,
0.358826,
0.36685,
0.283547,
0.394203,
0.344775,
0... | {
"partial_charges": [
0.696116,
0.556525,
0.474956,
0.560452,
0.64531,
0.387483,
0.542142,
0.593891,
0.660638,
0.719046,
0.678108,
0.679931,
0.590482,
0.491849,
0.42654,
0.685448,
0.670346,
0.584177,
-0.312811,
-0.219278,
-0.0511,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Au",
"Mg",
"Pb"
] | 3 | {
"Mg": 1,
"Pb": 2,
"Au": 1
} | {
"Mg": 1,
"Pb": 2,
"Au": 1
} | MgPb2Au | ABC2 | Au-Mg-Pb | 99.919857 | 10.564041 | 24.979964 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.51800081,
0,
0
],
[
0,
3.51800081,
0
],
[
0,
0,
8.07346435
]
],
"pbc": [
true,
... | -12.650523 | [
[
-0.47169552,
0.25151398,
-0.09591079
],
[
0.14501388,
-0.08198082,
-0.10732107
],
[
-0.02499768,
-0.0415944,
0.24865295
],
[
0.35167932,
-0.12793876,
-0.04542109
]
] | [
0.35792207,
0.27534045,
0.33373882,
0.275340613,
0.17112083,
-0.274438369,
0.333738352,
-0.274438379,
-2.057627826
] | matpes-custom_67510f51969bff2ecc001824 | null | PBE | null | null | [
0.5430974363,
0.1981607739,
0.2533441684,
0.3769744631
] | null | null | [
0.10351,
-0.073436,
-0.037422,
0.007348
] | {
"partial_charges": [
0.848495,
-0.334984,
0.273342,
-0.786853
],
"bond_order_sums": [
1.771828,
2.725111,
2.624804,
3.100509
],
"spin_moments": [
-0.000524,
-0.000711,
-0.000776,
-0.000771
],
"dipoles": [
[
-0.00837,
0.005037,
-0.0399... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Co",
"Hf",
"Se"
] | 3 | {
"Hf": 2,
"Co": 2,
"Se": 2
} | {
"Hf": 1,
"Co": 1,
"Se": 1
} | HfCoSe | ABC | Co-Hf-Se | 128.130224 | 8.200511 | 21.355037 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.8101689,
0,
0
],
[
1.90508445,
3.29970306,
0
],
[
1.90508445,
1.09990102,
10.19136835
]
],
... | -45.040735 | [
[
0.42717552,
-0.13630076,
-0.47064939
],
[
-0.12633137,
0.45172017,
0.52616293
],
[
-0.8002802,
0.89999723,
-0.73980773
],
[
0.10881655,
-0.4468847,
0.05447659
],
[
-0.09772975,
-0.03775993,
0.38943436
],
[
0.48834925,
-0.73077... | [
0.122923426,
-1.073279608,
-1.139812893,
-1.073279504,
-1.978397694,
1.475396922,
-1.139815211,
1.475399168,
-1.667699448
] | matpes-custom_67510f51969bff2ecc001825 | null | PBE | null | null | [
0.650052052,
0.7048816609,
1.4134209882,
0.4631572902,
0.4032815854,
0.9112062459
] | null | null | [
0.385665,
0.373466,
-0.106919,
-0.10764,
-0.271369,
-0.273203
] | {
"partial_charges": [
1.003274,
1.029247,
-0.580647,
-0.571628,
-0.447971,
-0.432275
],
"bond_order_sums": [
3.938664,
4.095844,
4.742346,
4.705244,
2.344885,
2.399871
],
"spin_moments": [
-0.000785,
-0.00071,
0.002361,
0.002178,
-0.000348,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"N",
"P",
"Te"
] | 3 | {
"Te": 3,
"P": 1,
"N": 1
} | {
"Te": 3,
"P": 1,
"N": 1
} | Te3PN | ABC3 | N-P-Te | 106.800668 | 6.65114 | 21.360134 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.74450953,
0,
0
],
[
0,
4.74450953,
0
],
[
0,
0,
4.74450953
]
],
"pbc": [
true,
... | -18.55881 | [
[
-0.67477149,
2.38767378,
-0.06894896
],
[
-0.28621676,
-0.46461862,
0.27109622
],
[
1.90432234,
-0.95733062,
0.46397664
],
[
-0.29208146,
0.39799315,
-0.42300998
],
[
-0.65125263,
-1.36371769,
-0.24311393
]
] | [
-10.216605989,
0.934180242,
0.132105104,
0.934181565,
-14.319369804,
0.254424456,
0.132106839,
0.254423165,
-12.868431964
] | matpes-custom_67510f51969bff2ecc001826 | null | PBE | null | null | [
2.4821475787,
0.6093304984,
2.1813298268,
0.6501135054,
1.5306731555
] | null | null | [
0.276708,
0.253383,
0.205139,
-0.185718,
-0.549513
] | {
"partial_charges": [
0.303171,
0.298563,
0.18183,
-0.332877,
-0.450688
],
"bond_order_sums": [
3.795819,
3.664556,
3.469299,
2.969902,
3.127359
],
"spin_moments": [
-0.000197,
-0.000383,
-0.000316,
-0.000101,
-0.000075
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Tl",
"Tm",
"Y"
] | 3 | {
"Y": 32,
"Tm": 16,
"Tl": 16
} | {
"Y": 2,
"Tm": 1,
"Tl": 1
} | Y2TmTl | ABC2 | Tl-Tm-Y | 1,874.590389 | 7.811171 | 29.290475 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.03303396,
-1.96160024,
-1.18760616
],
[
-1.80021646,
13.10749934,
-0.25205406
],
[
-3.57263492,
-6.35991636,... | -308.683894 | [
[
-1.25374462,
-0.15078728,
0.13464548
],
[
-0.94139289,
0.64244387,
0.69628582
],
[
-1.31487482,
0.21923407,
0.61719096
],
[
-0.16203837,
1.0823161,
-0.13260965
],
[
-0.86095862,
-1.38484887,
0.80118058
],
[
-0.86734482,
-0.476... | [
-3.838866911,
0.784217218,
0.573317116,
0.784217284,
-2.731619064,
0.648675791,
0.573317376,
0.648675761,
-2.322738167
] | matpes-custom_67510f51969bff2ecc001827 | null | PBE | null | null | [
1.2699377076,
1.3355780182,
1.4689738088,
1.1023837322,
1.8168506983,
1.4312508424,
1.1714627352,
1.6203483109,
0.5549200459,
1.038518001,
1.2806103046,
1.0212725072,
1.407303171,
1.0813835704,
1.4598950996,
1.5845484797,
1.6143128978,
1.6623725883,
0.796448592,
1.5921520108,
... | null | null | [
-0.015267,
0.039379,
-0.02358,
0.079058,
0.082448,
0.049258,
0.031208,
0.118346,
0.038613,
0.107852,
-0.125639,
0.06303,
0.051418,
0.049923,
0.066167,
0.070877,
0.00867,
0.092798,
0.024174,
0.062131,
0.047131,
0.06638,
0.043916,
0.064382,
-0.045264,
0.066718,
0.01... | {
"partial_charges": [
0.173556,
0.223825,
0.174659,
0.360402,
0.344948,
0.328405,
0.187853,
0.39106,
0.267448,
0.402499,
0.011753,
0.38941,
0.281676,
0.341162,
0.303972,
0.295403,
0.188244,
0.391767,
0.238747,
0.32603,
0.185131,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ag",
"Ba",
"Cd",
"Sn"
] | 4 | {
"Ba": 18,
"Cd": 18,
"Ag": 18,
"Sn": 18
} | {
"Ba": 1,
"Cd": 1,
"Ag": 1,
"Sn": 1
} | BaCdAgSn | ABCD | Ag-Ba-Cd-Sn | 2,027.891125 | 7.020569 | 28.165155 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.84240698,
0,
0
],
[
8.13180522,
14.08469982,
0
],
[
8.13180522,
4.69489995,
13.27918233
]
... | -176.627917 | [
[
0.36573274,
0.32079823,
-1.33365468
],
[
0.28230304,
-0.8712913,
-0.86568922
],
[
0.56178494,
0.94631437,
0.49163355
],
[
0.10411852,
1.3814711,
-1.03087642
],
[
0.22264456,
-0.00368345,
-0.17643599
],
[
-0.52788776,
0.3365205... | [
-2.190499084,
0.096171422,
0.13826319,
0.096171345,
-2.95851546,
-0.03453751,
0.138263339,
-0.034537983,
-2.575600175
] | matpes-custom_67510f51969bff2ecc001828 | null | PBE | null | null | [
1.4196149996,
1.2602624177,
1.2053284835,
1.7268495185,
0.2841017889,
0.7088708191,
1.9854118748,
2.3514702319,
2.4795106174,
0.9786754006,
1.3555061657,
0.7456179287,
1.5477343212,
0.5588588765,
0.7746985371,
0.9957251519,
1.2635581528,
1.6107792318,
1.5180003986,
1.8069949281... | null | null | [
-0.039579,
0.010149,
-0.031935,
-0.034115,
-0.020633,
-0.008527,
-0.030573,
-0.0432,
-0.031664,
-0.028384,
-0.000705,
-0.070719,
-0.045727,
-0.021475,
-0.038459,
0.008617,
-0.006521,
-0.016238,
0.1707,
0.201615,
0.176902,
0.176963,
0.17645,
0.162569,
0.176988,
0.207... | {
"partial_charges": [
0.979866,
0.980583,
0.958835,
0.965361,
0.99832,
0.973804,
0.994748,
0.974844,
0.973,
0.992265,
0.980375,
0.987767,
0.984929,
0.986055,
0.95723,
0.967194,
0.971206,
0.98873,
-0.203201,
-0.186254,
-0.155601,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cl",
"N",
"Tl"
] | 3 | {
"Tl": 1,
"N": 1,
"Cl": 3
} | {
"Tl": 1,
"N": 1,
"Cl": 3
} | TlNCl3 | ABC3 | Cl-N-Tl | 147.327374 | 3.660273 | 29.465475 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.28154701,
0,
0
],
[
0,
5.28154701,
0
],
[
0,
0,
5.28154701
]
],
"pbc": [
true,
... | -12.72208 | [
[
-0.69488732,
0.23551788,
-0.278139
],
[
0.00744764,
-0.00407476,
-0.01148932
],
[
-0.10532229,
-0.27391955,
-0.04864177
],
[
-0.13316438,
0.03128896,
0.35699616
],
[
0.92592635,
0.01118746,
-0.01872608
]
] | [
-1.251264257,
-0.035189826,
0.066323013,
-0.03518966,
-0.158148037,
-0.029851201,
0.06632286,
-0.029851217,
-0.188124695
] | matpes-custom_67510f51969bff2ecc001829 | null | PBE | null | null | [
0.7846644905,
0.0142854991,
0.2974739088,
0.3823061723,
0.9261832599
] | null | null | [
0.485023,
0.017735,
-0.167249,
-0.172206,
-0.163303
] | {
"partial_charges": [
1.187387,
0.019597,
-0.40302,
-0.409926,
-0.394038
],
"bond_order_sums": [
2.713323,
0.286161,
1.297853,
1.297758,
1.335477
],
"spin_moments": [
-0.002397,
2.87832,
0.034453,
0.03419,
0.033959
],
"dipoles": [
[
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Al",
"Ce",
"Er"
] | 3 | {
"Ce": 18,
"Er": 36,
"Al": 18
} | {
"Ce": 1,
"Er": 2,
"Al": 1
} | CeEr2Al | ABC2 | Al-Ce-Er | 1,890.721638 | 7.92985 | 26.260023 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.88790022,
0.00006501,
0.00004128
],
[
7.94400642,
13.7592927,
0.00004128
],
[
5.29600174,
3.05764802,
... | -323.077474 | [
[
-0.44077169,
-0.59416029,
0.72491485
],
[
0.10746778,
0.62161966,
0.43201181
],
[
0.38728711,
-1.30263902,
0.56361774
],
[
0.23738685,
0.96961148,
0.28461063
],
[
-0.53778078,
-0.97164496,
0.01054425
],
[
0.89044492,
0.8047236... | [
-2.852717846,
0.184470121,
0.267897084,
0.184469159,
-3.651185679,
-0.11282589,
0.267898064,
-0.112826337,
-1.8916927
] | matpes-custom_67510f51969bff2ecc00182a | null | PBE | null | null | [
1.035764294,
0.7645878167,
1.4712323674,
1.0380280099,
1.1105914086,
1.453483588,
2.0955638011,
2.1202219069,
0.4665437851,
0.9436615882,
1.7904742316,
2.9065064628,
1.0708320206,
1.7886579735,
2.1392406135,
1.3972006767,
1.4398161074,
0.7245481183,
2.2667027629,
0.757056332,
... | null | null | [
0.021893,
0.199897,
0.093493,
0.146237,
0.171725,
0.106624,
0.068061,
0.1506,
0.090761,
0.084969,
0.115297,
0.101056,
0.241124,
0.142573,
0.098552,
0.092195,
0.042396,
0.093883,
0.308452,
0.188002,
0.348768,
0.20143,
0.308983,
0.115256,
0.267783,
0.272287,
0.29907... | {
"partial_charges": [
0.021154,
0.23371,
0.210717,
0.2152,
0.242942,
0.16836,
0.153631,
0.194751,
0.20003,
0.185008,
0.18496,
0.146676,
0.22993,
0.178861,
0.121405,
0.157204,
0.135088,
0.121658,
0.319622,
0.149981,
0.377173,
0.15... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cd",
"H",
"Hg",
"Sc"
] | 4 | {
"Sc": 1,
"Cd": 1,
"Hg": 2,
"H": 1
} | {
"Sc": 1,
"Cd": 1,
"Hg": 2,
"H": 1
} | ScCdHg2H | ABCD2 | Cd-H-Hg-Sc | 93.873367 | 9.898044 | 18.774673 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.95300507,
0,
0
],
[
0,
4.95300507,
0
],
[
0,
0,
3.82652761
]
],
"pbc": [
true,
... | -11.040813 | [
[
0.15463693,
1.13819453,
0.08660858
],
[
-0.43931398,
-0.14136066,
0.56642794
],
[
0.25563198,
-2.24502408,
-0.18601294
],
[
-0.23383046,
0.09888976,
-0.32329136
],
[
0.26287553,
1.14930045,
-0.14373222
]
] | [
-1.697261556,
-0.721598406,
0.2868113,
-0.72159843,
-4.879230887,
-0.244936504,
0.286811217,
-0.244935278,
0.112850814
] | matpes-custom_67510f51969bff2ecc00182b | null | PBE | null | null | [
1.1519116348,
0.7306300161,
2.2671748152,
0.4110634648,
1.1877095688
] | null | null | [
-0.005541,
0.069931,
0.034846,
0.01659,
-0.115826
] | {
"partial_charges": [
0.998728,
0.079604,
-0.372714,
-0.420895,
-0.284722
],
"bond_order_sums": [
2.28049,
2.655983,
3.373386,
2.871843,
1.4672
],
"spin_moments": [
0.000032,
0.000053,
0.000037,
0.000023,
0.000001
],
"dipoles": [
[
0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Hf",
"Re",
"V"
] | 3 | {
"Hf": 1,
"V": 1,
"Re": 3
} | {
"Hf": 1,
"V": 1,
"Re": 3
} | HfVRe3 | ABC3 | Hf-Re-V | 104.993875 | 12.463508 | 20.998775 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.71760225,
0,
0
],
[
0,
4.71760225,
0
],
[
0,
0,
4.71760225
]
],
"pbc": [
true,
... | -43.822779 | [
[
-0.21190702,
-0.28124316,
-0.57001049
],
[
0.02054563,
1.13684543,
0.33787913
],
[
1.31664087,
-0.59469056,
0.22703572
],
[
-0.80970043,
-0.4017062,
-0.54773448
],
[
-0.31557906,
0.14079449,
0.55283012
]
] | [
1.749958781,
0.613802713,
-0.44504456,
0.613802095,
2.438022797,
0.076762832,
-0.44504477,
0.076763121,
2.210340558
] | matpes-custom_67510f51969bff2ecc00182c | null | PBE | null | null | [
0.6700106409,
1.1861711348,
1.4624449599,
1.0568801815,
0.651946603
] | null | null | [
-0.249283,
0.396277,
-0.047431,
-0.053857,
-0.045706
] | {
"partial_charges": [
0.59029,
0.637899,
-0.399772,
-0.427702,
-0.400715
],
"bond_order_sums": [
7.042119,
2.404474,
5.020643,
5.129146,
5.133129
],
"spin_moments": [
-0.000113,
-0.003472,
-0.000562,
0.002198,
0.001537
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Be",
"N",
"S",
"Ti"
] | 4 | {
"Ti": 1,
"Be": 1,
"S": 2,
"N": 1
} | {
"Ti": 1,
"Be": 1,
"S": 2,
"N": 1
} | TiBeS2N | ABCD2 | Be-N-S-Ti | 64.06634 | 3.499484 | 12.813268 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.47736395,
0,
0
],
[
0,
4.47736395,
0
],
[
0,
0,
3.19584068
]
],
"pbc": [
true,
... | -28.108472 | [
[
1.09587204,
0.46600908,
-0.25493611
],
[
-0.03671487,
0.14085163,
-0.06709803
],
[
-1.47174427,
3.29754307,
-0.33784236
],
[
3.06302444,
-1.37267601,
-0.53146685
],
[
-2.65043734,
-2.53172777,
1.19134335
]
] | [
-7.630297407,
1.333262204,
6.439262702,
1.333258731,
-18.978650737,
-7.220191871,
6.439249297,
-7.220206283,
-12.557845232
] | matpes-custom_67510f51969bff2ecc00182d | null | PBE | null | null | [
1.2178228159,
0.1602788476,
3.6268386999,
3.3983547727,
3.8540579358
] | null | null | [
0.829612,
0.602617,
-0.322815,
-0.228216,
-0.881199
] | {
"partial_charges": [
1.04352,
0.845692,
-0.533481,
-0.408172,
-0.947558
],
"bond_order_sums": [
2.874413,
2.095508,
3.100863,
3.025445,
3.059114
],
"spin_moments": [
-0.000031,
-0.000008,
0.000021,
0.000056,
0.000101
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"K",
"Se",
"Ta"
] | 3 | {
"K": 18,
"Ta": 18,
"Se": 36
} | {
"K": 1,
"Ta": 1,
"Se": 2
} | KTaSe2 | ABC2 | K-Se-Ta | 1,619.859438 | 6.974245 | 22.498048 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.09018378,
0,
0
],
[
5.03006126,
8.71232168,
0
],
[
7.54509189,
4.35616083,
12.32108346
]
]... | -301.695168 | [
[
-0.11156347,
0.30439992,
0.56890362
],
[
-2.12209441,
1.2989049,
0.50421086
],
[
2.89308318,
-2.89754585,
0.14291079
],
[
0.33553058,
-0.1014008,
-0.31621722
],
[
2.12384099,
-0.87356216,
-0.12133626
],
[
-0.92700157,
0.742389... | [
-10.864500734,
1.53684142,
0.808674762,
1.536840978,
-10.637483862,
-1.745949578,
0.808672648,
-1.745950255,
-8.874551973
] | matpes-custom_67510f51969bff2ecc00182e | null | PBE | null | null | [
0.6547954245,
2.5386349118,
4.0970874696,
0.4720765008,
2.2996812575,
1.4637029234,
0.4779735184,
0.426665645,
0.6696753149,
1.4110680872,
0.5464388297,
0.7152921638,
2.880771833,
1.6341252572,
0.6324123159,
0.2545335868,
5.7432821425,
1.5648127479,
0.8641533114,
0.9024747561,
... | null | null | [
0.640055,
0.907393,
1.009013,
0.592254,
1.102314,
0.817521,
0.600134,
0.693624,
0.536467,
0.889104,
0.525018,
0.713757,
1.003637,
0.838752,
0.697952,
0.639729,
1.131651,
0.819435,
0.17932,
0.108634,
0.201517,
-0.060541,
0.13209,
0.338832,
0.041422,
0.175434,
0.153... | {
"partial_charges": [
0.739547,
0.776714,
0.694629,
0.733798,
0.725859,
0.693175,
0.731095,
0.716887,
0.72908,
0.754589,
0.736487,
0.732001,
0.694876,
0.743644,
0.740817,
0.743866,
0.648948,
0.801415,
0.365894,
0.267326,
0.323989,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
80 | [
"Au",
"La",
"O"
] | 3 | {
"La": 48,
"Au": 16,
"O": 16
} | {
"La": 3,
"Au": 1,
"O": 1
} | La3AuO | ABC3 | Au-La-O | 2,677.504305 | 6.248279 | 33.468804 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.32966956,
0,
14.8532929
],
[
-4.16483478,
7.21370544,
14.8532929
],
[
-4.16483478,
-7.21370544,
14.85... | -451.263451 | [
[
0.70952959,
1.23504733,
0.42771352
],
[
-0.73036573,
0.23787038,
-0.665675
],
[
0.49741132,
0.66244014,
-0.39139975
],
[
-0.99838719,
-1.47525949,
1.20897778
],
[
1.00844372,
-0.79334556,
0.82496966
],
[
-0.28874794,
2.5884068... | [
1.206711819,
0.180296432,
-0.439071266,
0.180296412,
0.853898688,
0.787209081,
-0.439071267,
0.787209265,
0.41817568
] | matpes-custom_67510f51969bff2ecc001830 | null | PBE | null | null | [
1.4871829079,
1.0164347608,
0.916208887,
2.1528573609,
1.5254280887,
3.1610905202,
0.5563876504,
3.6678454364,
0.8424715641,
0.4109187766,
0.9108795633,
1.2208360948,
2.1431946725,
0.3005731883,
1.5521581682,
1.3845236665,
0.8335426081,
1.0635368784,
2.2493115441,
0.8854239089,... | null | null | [
0.116792,
0.446116,
0.483958,
0.282399,
0.477608,
0.290352,
0.339546,
0.311538,
0.361725,
0.266502,
0.264246,
0.309857,
0.249457,
0.31029,
0.211987,
0.310596,
0.441708,
0.149747,
0.289981,
0.343661,
0.266164,
0.288731,
0.346828,
0.376483,
0.333531,
0.3964,
0.28969... | {
"partial_charges": [
0.658324,
0.90279,
1.145867,
0.658695,
0.912772,
0.823971,
0.807138,
0.976271,
0.794898,
0.530733,
0.474217,
0.774876,
0.669433,
0.603507,
0.540545,
0.788975,
0.876033,
0.551378,
0.78004,
0.755826,
0.558971,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Al",
"Os",
"Sm",
"Y"
] | 4 | {
"Sm": 18,
"Y": 18,
"Al": 18,
"Os": 18
} | {
"Sm": 1,
"Y": 1,
"Al": 1,
"Os": 1
} | SmYAlOs | ABCD | Al-Os-Sm-Y | 1,594.108983 | 8.558997 | 22.140403 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
15.00979482,
0,
0
],
[
5.00326494,
8.66590908,
0
],
[
7.50489741,
4.33295454,
12.25544613
]
]... | -476.410863 | [
[
0.35201683,
0.29342999,
0.86703036
],
[
1.09856362,
-0.07092229,
-0.04657215
],
[
1.00553014,
0.63497473,
-0.18192003
],
[
-0.56653801,
0.325761,
1.72680457
],
[
0.282159,
-0.39794658,
0.04827619
],
[
-1.40309266,
-0.07795919,... | [
-1.20841342,
0.137540369,
0.272282696,
0.137540035,
-1.795029625,
0.164766053,
0.272282611,
0.164766516,
-1.985340957
] | matpes-custom_67510f51969bff2ecc001831 | null | PBE | null | null | [
0.9806929452,
1.1018352706,
1.2030705164,
1.8463313811,
0.4902099268,
1.4820087108,
1.0898703702,
2.6525823071,
0.924992716,
1.2525781216,
2.4448466144,
1.7264401576,
1.6061084976,
0.8181265437,
0.9570731063,
0.7314029927,
0.8120359328,
1.0290733173,
1.7832533221,
1.679781277,
... | null | null | [
0.618715,
0.47399,
0.55647,
0.436203,
0.609567,
0.571783,
0.64179,
0.528831,
0.460428,
0.537061,
0.555949,
0.554761,
0.531016,
0.465319,
0.508827,
0.507915,
0.516845,
0.441896,
0.342913,
0.317506,
0.313933,
0.386606,
0.332047,
0.299402,
0.268291,
0.33065,
0.381525... | {
"partial_charges": [
1.138025,
1.118184,
1.176243,
1.126926,
1.096881,
1.114794,
1.153336,
1.127455,
1.104052,
1.075622,
1.122662,
1.125274,
1.123895,
1.131931,
1.113665,
1.132986,
1.109544,
1.190933,
0.988351,
1.052047,
1.074394,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Ce",
"N",
"Sn"
] | 3 | {
"Ce": 12,
"Sn": 4,
"N": 2
} | {
"Ce": 6,
"Sn": 2,
"N": 1
} | Ce6Sn2N | AB2C6 | Ce-N-Sn | 455.76906 | 7.958032 | 25.320503 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.84200372,
0,
-0.1819227
],
[
0,
6.84633384,
0
],
[
0.2597266,
0,
9.72288398
]
],
"pbc":... | -114.795468 | [
[
-0.27804479,
0.06197504,
0.00412754
],
[
0.08253087,
0.16097823,
-0.04807826
],
[
0.62561105,
0.78112416,
0.08803917
],
[
0.48376028,
-0.48927594,
-0.07837362
],
[
0.51754393,
-0.92985367,
-0.28671946
],
[
0.16722075,
0.013274... | [
-0.977243894,
-0.117282921,
0.032181739,
-0.117282468,
-0.994296429,
0.066204738,
0.032193504,
0.066202871,
-1.042813289
] | matpes-custom_67510f51969bff2ecc001832 | null | PBE | null | null | [
0.2848979597,
0.1871813402,
1.0046367675,
0.6925008146,
1.1021286748,
0.8097988557,
0.2713367341,
0.5249341833,
0.2968439902,
0.3386402921,
0.3669742197,
0.1681960376,
0.2294126128,
0.3857961903,
0.5012627649,
0.377486012,
1.2309985803,
0.6758825502
] | null | null | [
0.368336,
0.332276,
0.358827,
0.249093,
0.401371,
0.427015,
0.33048,
0.299944,
0.348945,
0.383416,
0.294136,
0.259777,
-0.357873,
-0.351527,
-0.341385,
-0.347305,
-1.425307,
-1.230218
] | {
"partial_charges": [
0.662899,
0.60166,
0.601209,
0.504642,
0.65017,
0.684603,
0.630515,
0.592927,
0.633101,
0.680647,
0.553621,
0.496829,
-1.240872,
-1.237924,
-1.241162,
-1.251035,
-1.171812,
-1.150018
],
"bond_order_sums": [
3.369102... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Ge",
"Pt",
"Zn"
] | 3 | {
"Zn": 2,
"Ge": 2,
"Pt": 4
} | {
"Zn": 1,
"Ge": 1,
"Pt": 2
} | ZnGePt2 | ABC2 | Ge-Pt-Zn | 179.433059 | 9.776626 | 22.429132 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.79216645,
0,
0
],
[
0,
5.79216645,
0
],
[
2.89608323,
2.89608323,
5.34835707
]
],
"pbc"... | -35.28462 | [
[
-0.09506996,
0.03213778,
0.07310399
],
[
0.23045529,
-0.01399937,
-0.02066544
],
[
0.36736547,
0.05804267,
0.05682572
],
[
-0.24289427,
-0.20470517,
-0.28319385
],
[
0.76251991,
-0.23057724,
0.66557739
],
[
-0.88046801,
0.5359... | [
2.469529764,
0.153676447,
1.239119894,
0.153676223,
1.050578637,
-1.273185282,
1.239120288,
-1.273185391,
0.933532015
] | matpes-custom_67510f51969bff2ecc001833 | null | PBE | null | null | [
0.1241584776,
0.2318031136,
0.3762386245,
0.4255591495,
1.0380730893,
1.1063657692,
0.9310640997,
1.0241124021
] | null | null | [
-0.00654,
0.02811,
-0.327353,
-0.302709,
0.149533,
0.152168,
0.150959,
0.155833
] | {
"partial_charges": [
0.13899,
0.139446,
0.179936,
0.173504,
-0.15913,
-0.153474,
-0.159981,
-0.159291
],
"bond_order_sums": [
3.4824,
3.041516,
4.097392,
3.949649,
3.727834,
3.830518,
3.843281,
3.929662
],
"spin_moments": [
0.000022,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
9 | [
"Ba",
"Ga",
"Mg"
] | 3 | {
"Ba": 2,
"Mg": 5,
"Ga": 2
} | {
"Ba": 2,
"Mg": 5,
"Ga": 2
} | Ba2Mg5Ga2 | A2B2C5 | Ba-Ga-Mg | 262.821893 | 3.384141 | 29.202433 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.9115103,
0,
0
],
[
0,
4.9115093,
0
],
[
0,
0,
10.89510724
]
],
"pbc": [
true,
... | -17.730932 | [
[
-0.02917375,
0.23481588,
-0.28263323
],
[
-0.44356951,
0.21135629,
-0.1828472
],
[
0.06832171,
0.03940992,
-0.29222398
],
[
0.19649025,
-0.58432662,
-0.09615682
],
[
0.05173345,
-0.32359776,
0.3379101
],
[
-0.54454754,
0.21435... | [
-0.361925494,
0.186365922,
-0.445917534,
0.186365734,
-0.199214123,
-0.361983338,
-0.445917529,
-0.361983542,
-0.35773596
] | matpes-custom_67510f51969bff2ecc001834 | null | PBE | null | null | [
0.3686070372,
0.5242694823,
0.3026811067,
0.6239328099,
0.4707176392,
0.6196962882,
0.3104998636,
0.1695826128,
0.712462929
] | null | null | [
0.139583,
-0.163369,
0.126774,
0.148971,
0.153158,
0.131273,
0.070371,
-0.306472,
-0.300289
] | {
"partial_charges": [
0.700234,
0.020979,
0.171726,
0.235655,
0.243617,
0.200404,
-0.090995,
-0.75207,
-0.72955
],
"bond_order_sums": [
1.918019,
2.661502,
1.977695,
2.041188,
2.013522,
2.044612,
1.924617,
3.180767,
3.183539
],
"spin_mom... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Al",
"Ni",
"Tb"
] | 3 | {
"Tb": 18,
"Al": 18,
"Ni": 18
} | {
"Tb": 1,
"Al": 1,
"Ni": 1
} | TbAlNi | ABC | Al-Ni-Tb | 979.333888 | 7.465309 | 18.135813 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.47819319,
0,
0
],
[
0,
9.47819319,
0
],
[
-3.15939774,
-3.15939774,
10.9013346
]
],
"pb... | -263.181062 | [
[
-0.24283314,
0.00491062,
0.18593425
],
[
-1.19195662,
-0.50553112,
1.11923732
],
[
0.06643709,
-0.81081503,
-0.65092263
],
[
-0.89193806,
0.33326104,
1.06898461
],
[
0.06300074,
0.82813792,
0.11978452
],
[
-0.92542672,
0.76869... | [
-3.012886157,
-0.278895553,
-0.507926476,
-0.278895886,
-3.824061862,
-0.120482652,
-0.507926953,
-0.120482845,
-1.737278094
] | matpes-custom_67510f51969bff2ecc001835 | null | PBE | null | null | [
0.3058816657,
1.7114363779,
1.041890191,
1.4315531845,
0.8391244479,
1.2053460133,
1.2617610262,
1.5338184097,
0.3364224094,
1.1590480552,
0.4391149077,
0.8065858563,
0.7672864331,
0.6878507031,
0.7211366831,
1.9898042578,
0.5979125854,
1.168932015,
1.1634084327,
2.0039701975,
... | null | null | [
0.402123,
0.453913,
0.391421,
0.419926,
0.343031,
0.371394,
0.523735,
0.470765,
0.353419,
0.427776,
0.35959,
0.438721,
0.442783,
0.438553,
0.352533,
0.500459,
0.409567,
0.500481,
-0.574014,
-0.644473,
-0.588148,
-0.565838,
-0.601574,
-0.58574,
-0.589462,
-0.458355,
... | {
"partial_charges": [
0.509614,
0.49231,
0.508766,
0.401757,
0.512291,
0.501363,
0.40304,
0.509082,
0.592257,
0.484736,
0.523822,
0.503296,
0.553813,
0.421038,
0.583773,
0.536211,
0.548632,
0.502111,
0.135185,
0.261844,
0.230292,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Sc",
"Si",
"Tc"
] | 3 | {
"Sc": 1,
"Si": 1,
"Tc": 2
} | {
"Sc": 1,
"Si": 1,
"Tc": 2
} | ScSiTc2 | ABC2 | Sc-Si-Tc | 61.921229 | 7.214873 | 15.480307 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.25915852,
0,
0
],
[
0,
2.86839985,
0.00310987
],
[
0,
0.35863515,
5.06884938
]
],
"pbc"... | -32.850048 | [
[
0.24919245,
-0.08945342,
-0.67155092
],
[
-1.06293642,
-0.2705172,
0.02034691
],
[
0.42567535,
0.32068875,
0.84569447
],
[
0.38806861,
0.03928188,
-0.19449046
]
] | [
-3.281241433,
-0.097070481,
-0.630058111,
-0.097070429,
0.080877087,
-1.254452715,
-0.630057854,
-1.254454271,
-0.543636073
] | matpes-custom_67510f51969bff2ecc001836 | null | PBE | null | null | [
0.7218583169,
1.0970083797,
0.999619885,
0.4358518684
] | null | null | [
0.20511,
-0.612382,
0.228695,
0.178576
] | {
"partial_charges": [
0.806367,
-0.13918,
-0.290769,
-0.376418
],
"bond_order_sums": [
3.049039,
4.331606,
5.015045,
5.059638
],
"spin_moments": [
0.000065,
0.000013,
-0.000076,
0.000144
],
"dipoles": [
[
0.003848,
-0.002953,
0.001915
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"F",
"Ge",
"La",
"N"
] | 4 | {
"La": 2,
"Ge": 2,
"N": 4,
"F": 2
} | {
"La": 1,
"Ge": 1,
"N": 2,
"F": 1
} | LaGeN2F | ABCD2 | F-Ge-La-N | 155.727259 | 5.514057 | 15.572726 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.61114656,
0,
0
],
[
0,
6.39367533,
-2.09441977
],
[
0,
-3.08865238,
7.75656888
]
],
"pb... | -68.708841 | [
[
0.49877198,
0.20605286,
0.54358988
],
[
0.47895412,
0.88831473,
-0.13161025
],
[
0.6181922,
-0.39747651,
-1.75568558
],
[
-0.59395473,
-0.70023988,
1.65188089
],
[
-0.63653781,
1.08952774,
-1.38672471
],
[
0.72427385,
0.307156... | [
-1.713173393,
-0.913212385,
-0.686099675,
-0.913211529,
1.853603964,
-1.265164768,
-0.686096261,
-1.265156389,
-2.889938894
] | matpes-custom_67510f51969bff2ecc001837 | null | PBE | null | null | [
0.7659773017,
1.017753097,
1.9033079173,
1.8899281959,
1.8749017311,
1.6521345365,
0.3896734348,
0.8077101005,
0.6045483094,
1.3563059787
] | null | null | [
1.371955,
1.334462,
0.53628,
0.550943,
-0.524263,
-0.52711,
-0.940799,
-0.936396,
-0.45727,
-0.407801
] | {
"partial_charges": [
1.696152,
1.686964,
1.231492,
1.296063,
-1.009971,
-1.041607,
-1.342177,
-1.337532,
-0.58896,
-0.590425
],
"bond_order_sums": [
2.835737,
2.734087,
3.755073,
3.661023,
2.721165,
2.817324,
2.797859,
2.74056,
1.300662... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"O",
"Sm",
"Sn",
"Y"
] | 4 | {
"Sm": 2,
"Y": 4,
"Sn": 3,
"O": 2
} | {
"Sm": 2,
"Y": 4,
"Sn": 3,
"O": 2
} | Sm2Y4Sn3O2 | A2B2C3D4 | O-Sm-Sn-Y | 276.167882 | 6.28019 | 25.106171 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.66997926,
0,
0
],
[
0,
4.66997926,
0
],
[
-2.33498963,
-2.33498963,
12.66319417
]
],
"p... | -72.421208 | [
[
-0.00834999,
-1.53209309,
0.0534375
],
[
-0.24627911,
0.25159966,
0.4483632
],
[
-0.22255984,
0.25533397,
0.04177587
],
[
-0.50026003,
0.1994548,
0.56886931
],
[
-0.69131646,
-0.11020115,
-0.20862738
],
[
-0.54355292,
0.071120... | [
-1.950285574,
-0.278726993,
-0.194294408,
-0.278726951,
-0.801139009,
-0.709469241,
-0.19429448,
-0.709468209,
-0.884978458
] | matpes-custom_67510f51969bff2ecc001838 | null | PBE | null | null | [
1.5330474634,
0.5700748618,
0.3412822028,
0.783361096,
0.7304711664,
0.6505396276,
1.0513791596,
1.2090377174,
1.897824345,
0.7635101815,
0.8319303928
] | null | null | [
0.561689,
0.523424,
0.520548,
0.525242,
0.532168,
0.511221,
-0.523262,
-0.516127,
-0.558972,
-0.783786,
-0.792144
] | {
"partial_charges": [
1.296599,
1.238424,
1.145973,
1.150921,
1.157672,
1.122562,
-1.647976,
-1.726239,
-1.75403,
-0.996873,
-0.987033
],
"bond_order_sums": [
2.879895,
2.73722,
2.812871,
2.89014,
2.92196,
2.929398,
3.779783,
3.807953,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Au",
"B",
"Bi"
] | 3 | {
"Bi": 1,
"B": 1,
"Au": 2
} | {
"Bi": 1,
"B": 1,
"Au": 2
} | BiBAu2 | ABC2 | Au-B-Bi | 78.659154 | 12.956071 | 19.664789 | {
"crystal_system": "trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.40073736,
3.40073736
],
[
3.40073736,
0,
3.40073736
],
[
3.40073736,
3.40073736,
0
]
],
... | -13.271082 | [
[
0.15427247,
-0.05184172,
-0.05621415
],
[
0.05813392,
0.07818188,
-0.04388664
],
[
-0.05265791,
-0.00337304,
0.08443077
],
[
-0.15974848,
-0.02296713,
0.01567003
]
] | [
0.298974376,
0.39482834,
0.090504909,
0.394828304,
0.468398627,
0.555263615,
0.090504789,
0.555263801,
0.402120344
] | matpes-custom_67510f51969bff2ecc001839 | null | PBE | null | null | [
0.1721847542,
0.1068550241,
0.0995629841,
0.1621499792
] | null | null | [
-0.06774,
-0.261496,
0.164626,
0.164609
] | {
"partial_charges": [
0.409262,
-0.228397,
-0.090661,
-0.090204
],
"bond_order_sums": [
3.79845,
2.065324,
3.063503,
3.062335
],
"spin_moments": [
0.000011,
0.000146,
-0.000007,
-0.000007
],
"dipoles": [
[
-0.005611,
-0.00081,
0.002648... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Np",
"Se",
"Sm",
"Tl"
] | 4 | {
"Sm": 4,
"Np": 12,
"Tl": 12,
"Se": 32
} | {
"Sm": 1,
"Np": 3,
"Tl": 3,
"Se": 8
} | SmNp3Tl3Se8 | AB3C3D8 | Np-Se-Sm-Tl | 1,898.070828 | 7.370453 | 31.634514 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.81817642,
0,
0
],
[
-8.40908822,
14.56927374,
-0.06006814
],
[
0,
-4.82630479,
7.76622163
]
... | -363.528415 | [
[
0.39371409,
0.95839114,
0.29615538
],
[
-0.34621166,
0.32223211,
0.8725566
],
[
-0.39008302,
-0.13012767,
0.51745423
],
[
0.96046938,
-1.14428352,
0.91163169
],
[
-0.74286879,
-0.24927146,
0.39362653
],
[
-0.32416092,
-1.27937... | [
-0.860683668,
0.125872973,
0.137025169,
0.125916101,
-0.558603851,
0.130250026,
0.137721128,
0.130301899,
-0.518421477
] | matpes-custom_67510f51969bff2ecc00183a | null | PBE | null | null | [
1.0776049234,
0.9924973886,
0.6609514756,
1.7501310072,
0.8768877608,
1.3525823198,
0.297421443,
0.9300581799,
0.5553543711,
1.6362098484,
1.3514829954,
1.1007353362,
1.516934031,
1.3404986005,
0.9944321733,
0.6404530371,
0.5193487053,
0.3651911842,
1.244251544,
1.135097018,
... | null | null | [
0.610913,
0.628748,
0.659379,
0.61465,
0.658987,
0.687562,
0.662124,
0.644358,
0.643178,
0.659201,
0.581103,
0.606006,
0.626533,
0.709364,
0.630495,
0.611119,
0.220489,
0.236035,
0.193651,
0.234288,
0.206527,
0.201737,
0.223004,
0.224882,
0.251032,
0.212384,
0.165... | {
"partial_charges": [
1.231882,
1.374933,
1.373308,
1.274205,
1.373628,
1.371898,
1.439292,
1.285494,
1.361309,
1.396269,
1.179154,
1.319562,
1.337037,
1.600999,
1.32818,
1.236405,
0.586147,
0.634031,
0.606218,
0.561686,
0.657753,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Mg",
"Mn",
"W"
] | 3 | {
"Mg": 18,
"Mn": 36,
"W": 18
} | {
"Mg": 1,
"Mn": 2,
"W": 1
} | MgMn2W | ABC2 | Mg-Mn-W | 1,031.824589 | 9.212376 | 14.330897 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.98386656,
0,
0
],
[
4.32795552,
7.49623886,
0
],
[
6.49193328,
3.74811942,
10.60128264
]
]... | -533.963342 | [
[
-0.14358861,
0.50866092,
0.25682675
],
[
0.19141465,
0.03877508,
0.86032351
],
[
0.20246558,
0.39001038,
0.29909499
],
[
-0.67077532,
-2.04564847,
-0.15050322
],
[
-1.03926461,
-1.33297035,
1.43141694
],
[
-0.36464281,
1.11384... | [
-4.456110788,
1.235415493,
-0.410933767,
1.235415093,
-6.396798212,
0.88044767,
-0.410929111,
0.880436921,
-7.00415349
] | matpes-custom_67510f51969bff2ecc00183b | null | PBE | null | null | [
0.5876338996,
0.8822129091,
0.5315620572,
2.1580705299,
2.2149120388,
3.9577754314,
2.9708760096,
0.9228434957,
2.9255844504,
0.8540985249,
0.8020142658,
1.6095996363,
1.2292431769,
2.920753268,
1.9623352077,
1.4062850556,
0.8410125554,
1.0649636431,
1.1887262934,
1.2300257199,... | null | null | [
0.053061,
0.065839,
0.044282,
0.036984,
0.051651,
0.035922,
0.050717,
0.070049,
0.044521,
0.021633,
0.058676,
0.039888,
0.047113,
0.037092,
0.040754,
0.040538,
0.021499,
0.054237,
-0.178006,
-0.12496,
-0.208894,
-0.134399,
-0.194194,
-0.129903,
-0.147748,
-0.176687,... | {
"partial_charges": [
1.036064,
1.005153,
0.984917,
1.007511,
0.951451,
0.946158,
0.967983,
0.971835,
0.98116,
0.984043,
0.913378,
0.924121,
0.987668,
1.038955,
0.990374,
0.963786,
1.004617,
0.9356,
-0.338831,
-0.269694,
-0.499306,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ag",
"Ge",
"Pa"
] | 3 | {
"Pa": 1,
"Ag": 1,
"Ge": 2
} | {
"Pa": 1,
"Ag": 1,
"Ge": 2
} | PaAgGe2 | ABC2 | Ag-Ge-Pa | 82.70012 | 9.721952 | 20.67503 | {
"crystal_system": "monoclinic",
"symbol": "C2",
"number": 5,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.48548697,
0,
0
],
[
2.24274348,
3.88454566,
0
],
[
2.24274348,
1.29484856,
4.74631226
]
],
... | -21.58892 | [
[
0.2649285,
-0.70445363,
-0.03318028
],
[
-0.07058262,
-0.20496618,
0.03216005
],
[
-0.1549855,
0.31203833,
-0.045752
],
[
-0.03936037,
0.59738147,
0.04677222
]
] | [
-0.147681249,
-0.037918308,
0.36910425,
-0.037918428,
-0.593746046,
0.751265912,
0.369104683,
0.751265007,
0.376353713
] | matpes-custom_67510f51969bff2ecc00183c | null | PBE | null | null | [
0.7533544703,
0.2191513404,
0.3513995875,
0.6005010408
] | null | null | [
0.654888,
0.37541,
-0.517269,
-0.513029
] | {
"partial_charges": [
1.240813,
0.117822,
-0.680046,
-0.678588
],
"bond_order_sums": [
4.231948,
3.163281,
3.814229,
3.794565
],
"spin_moments": [
0.044452,
0.001049,
0.001536,
0.001498
],
"dipoles": [
[
0.006857,
-0.01907,
-0.004951
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"B",
"Ir",
"Nb"
] | 3 | {
"Nb": 1,
"B": 3,
"Ir": 1
} | {
"Nb": 1,
"B": 3,
"Ir": 1
} | NbB3Ir | ABC3 | B-Ir-Nb | 69.751901 | 7.559862 | 13.95038 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.11641055,
0,
0
],
[
0,
4.11641055,
0
],
[
0,
0,
4.11641055
]
],
"pbc": [
true,
... | -33.869151 | [
[
0.78288912,
2.87505796,
-0.49541519
],
[
-2.76563014,
-1.25495889,
1.35788613
],
[
1.38357255,
0.26599114,
0.19979158
],
[
0.10687829,
-1.86392528,
-0.74376459
],
[
0.49229018,
-0.02216493,
-0.31849793
]
] | [
11.656924408,
1.914497928,
1.659705607,
1.914492199,
-1.602556685,
1.143635937,
1.659703167,
1.143627165,
33.116011565
] | matpes-custom_67510f51969bff2ecc00183d | null | PBE | null | null | [
3.0206472581,
3.3267832254,
1.4230042035,
2.0096831053,
0.5867553467
] | null | null | [
1.26389,
-0.699569,
-0.500072,
-0.583068,
0.51882
] | {
"partial_charges": [
0.907037,
-0.413605,
-0.35744,
-0.317779,
0.181788
],
"bond_order_sums": [
4.725325,
3.426067,
3.339113,
3.40891,
3.806908
],
"spin_moments": [
-0.000093,
-0.000047,
-0.000077,
-0.000103,
0.000058
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Au",
"Rh",
"Ru",
"S"
] | 4 | {
"Ru": 12,
"Rh": 24,
"Au": 12,
"S": 12
} | {
"Ru": 1,
"Rh": 2,
"Au": 1,
"S": 1
} | RuRh2AuS | ABCD2 | Au-Rh-Ru-S | 1,058.536024 | 10.088315 | 17.642267 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.01725482,
0,
0
],
[
0,
9.3703991,
0
],
[
0,
0,
8.67816988
]
],
"pbc": [
true,
... | -325.17736 | [
[
0.18283536,
0.11945456,
-0.22490835
],
[
0.19615144,
0.05701634,
-0.31737695
],
[
-0.25969618,
0.04248846,
0.25116305
],
[
-0.16824266,
0.01340836,
0.06327158
],
[
0.04255415,
-0.44809447,
0.03655598
],
[
0.51008419,
0.1463217... | [
0.754592279,
-0.558640796,
0.780419715,
-0.558640046,
-4.384941925,
0.673315581,
0.780419761,
0.6733199,
2.258793652
] | matpes-custom_67510f51969bff2ecc00183e | null | PBE | null | null | [
0.3134994843,
0.3774312902,
0.3637722541,
0.1802461362,
0.4515925701,
0.542703923,
0.2691509903,
0.3201368679,
0.3654819692,
0.6038729617,
0.4859106561,
0.3271006963,
2.6972607976,
0.2675249752,
1.6033266774,
2.1762501827,
1.71330053,
0.8837142481,
2.4519630087,
1.3251331199,
... | null | null | [
0.016234,
0.024642,
0.005183,
0.072077,
0.021141,
-0.000616,
0.060312,
0.074753,
0.012395,
0.078371,
0.072263,
0.073179,
0.142899,
0.179591,
0.166038,
0.140628,
0.142738,
0.164533,
0.1341,
0.155287,
0.167019,
0.110063,
0.140994,
0.184715,
0.14764,
0.12869,
0.14377... | {
"partial_charges": [
-0.036777,
-0.045649,
-0.058177,
0.047181,
-0.048073,
-0.062064,
0.015686,
0.059938,
-0.052935,
0.058036,
0.060504,
0.051943,
-0.030104,
0.006642,
-0.009073,
-0.009323,
-0.022551,
-0.010844,
-0.038785,
0.004168,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"As",
"Au",
"Cu"
] | 3 | {
"Cu": 1,
"As": 2,
"Au": 1
} | {
"Cu": 1,
"As": 2,
"Au": 1
} | CuAs2Au | ABC2 | As-Au-Cu | 69.652042 | 9.783084 | 17.413011 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.85983718,
0.02847285,
0
],
[
-0.02676937,
2.85985363,
0
],
[
0,
0,
8.51546308
]
],
"pbc... | -15.175036 | [
[
0.23959541,
-0.45925072,
-1.10325469
],
[
-0.19024021,
0.35438827,
0.61900706
],
[
-0.02916419,
0.027016,
-0.1291473
],
[
-0.02019101,
0.07784645,
0.61339493
]
] | [
-2.771383332,
0.417254791,
0.830443933,
0.417254912,
-1.04190787,
-1.669643604,
0.830444455,
-1.669643055,
-5.209488025
] | matpes-custom_67510f51969bff2ecc00183f | null | PBE | null | null | [
1.2188060122,
0.7382087264,
0.1351274929,
0.6186445561
] | null | null | [
0.308672,
-0.264552,
-0.146161,
0.102041
] | {
"partial_charges": [
0.132006,
-0.077098,
-0.073036,
0.018127
],
"bond_order_sums": [
2.90928,
3.726558,
3.100007,
2.9942
],
"spin_moments": [
0.001133,
0.002135,
0.005431,
0.000872
],
"dipoles": [
[
0.013549,
-0.054422,
-0.034823
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"P",
"Re",
"Rh"
] | 3 | {
"Re": 1,
"P": 2,
"Rh": 1
} | {
"Re": 1,
"P": 2,
"Rh": 1
} | ReP2Rh | ABC2 | P-Re-Rh | 53.07463 | 10.98357 | 13.268657 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.99546428,
0,
0
],
[
0,
2.99591216,
0
],
[
0,
0,
5.91416928
]
],
"pbc": [
true,
... | -31.035007 | [
[
0.14839534,
-0.18288613,
0.41210686
],
[
-0.48702698,
-0.24396857,
0.31185587
],
[
0.05313994,
0.10968659,
-0.5059192
],
[
0.28549171,
0.31716812,
-0.21804353
]
] | [
-0.642296607,
-0.499588011,
-1.749625824,
-0.499587737,
-0.895239408,
-1.127069993,
-1.74962629,
-1.127070239,
0.824756275
] | matpes-custom_67510f51969bff2ecc001840 | null | PBE | null | null | [
0.4746583798,
0.6276703164,
0.5203933495,
0.4792119717
] | null | null | [
0.505929,
-0.509873,
-0.471802,
0.475745
] | {
"partial_charges": [
0.13895,
-0.173979,
-0.16763,
0.202659
],
"bond_order_sums": [
5.484255,
4.446029,
4.289369,
4.025034
],
"spin_moments": [
-0.002016,
-0.000638,
-0.000677,
-0.007881
],
"dipoles": [
[
0.024964,
-0.008776,
0.012178... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ag",
"K",
"P"
] | 3 | {
"K": 36,
"Ag": 12,
"P": 12
} | {
"K": 3,
"Ag": 1,
"P": 1
} | K3AgP | ABC3 | Ag-K-P | 2,760.97991 | 1.848584 | 46.016332 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
18.38295207,
0,
0
],
[
0,
12.25530138,
0
],
[
0,
0,
12.25530138
]
],
"pbc": [
true,... | -109.834307 | [
[
0.93287422,
0.0632208,
0.30063919
],
[
0.81399439,
0.10422596,
-0.07139533
],
[
0.26679483,
0.31008184,
0.05216181
],
[
0.36559901,
-0.19495802,
-0.50877438
],
[
-0.58881198,
0.3208797,
-0.02718088
],
[
0.16882616,
-0.15535588... | [
-1.520750287,
0.172502753,
-0.102005011,
0.172502781,
-1.684855751,
0.257828488,
-0.102004878,
0.257828175,
-1.575613493
] | matpes-custom_67510f51969bff2ecc001841 | null | PBE | null | null | [
0.9821583897,
0.8237397713,
0.4123725054,
0.6561422372,
0.6711200563,
0.3231248245,
0.3526880198,
0.7114217389,
0.799676673,
1.3280969968,
1.0714190804,
0.3325280535,
0.3260977187,
4.061791924,
0.737080834,
0.7567969035,
1.392320299,
0.5695228873,
0.6476586534,
0.5605164314,
... | null | null | [
0.284875,
0.404393,
0.328683,
0.343733,
0.310774,
0.317022,
0.264611,
0.297951,
0.339954,
0.457022,
0.602966,
0.315412,
0.305734,
0.762838,
0.32963,
0.428643,
0.426118,
0.332309,
0.379929,
0.269067,
0.441636,
0.303432,
0.40928,
0.645646,
0.253036,
0.292771,
0.2914... | {
"partial_charges": [
0.727739,
0.77777,
0.634201,
0.704331,
0.687515,
0.687576,
0.599371,
0.628,
0.639124,
0.782885,
0.932398,
0.738414,
0.792446,
0.740371,
0.70014,
0.726657,
0.704599,
0.606674,
0.68359,
0.678583,
0.694609,
0.7... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Dy",
"Mg",
"Sc",
"Tc"
] | 4 | {
"Dy": 18,
"Mg": 18,
"Sc": 18,
"Tc": 18
} | {
"Dy": 1,
"Mg": 1,
"Sc": 1,
"Tc": 1
} | DyMgScTc | ABCD | Dy-Mg-Sc-Tc | 1,491.899356 | 6.606649 | 20.720824 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.6818887,
0,
0
],
[
7.34094435,
12.7148886,
0
],
[
4.8939629,
2.8255308,
7.99180796
]
],
... | -392.536828 | [
[
1.14077414,
0.26113105,
-0.74374875
],
[
0.25905492,
0.15115819,
-0.45830607
],
[
0.26250552,
-0.88599914,
1.3863814
],
[
-0.96626549,
-0.04049195,
0.60816775
],
[
0.60960338,
-0.81149861,
0.37445393
],
[
0.07323906,
0.7672762... | [
-4.511867729,
-0.488010815,
0.026386104,
-0.488010383,
-4.411896713,
0.234869591,
0.026385873,
0.23486994,
-4.987004109
] | matpes-custom_67510f51969bff2ecc001842 | null | PBE | null | null | [
1.3866208086,
0.5477250257,
1.6661203469,
1.1424432622,
1.0818327138,
1.2010688266,
0.4097030813,
2.1065503562,
1.8744480905,
0.622050978,
0.9134205628,
1.7611240467,
0.6654605614,
2.1194696268,
1.6259740943,
1.6203539183,
1.8251717688,
1.8267357276,
0.6210710242,
0.9940760099,... | null | null | [
0.16296,
0.142315,
0.19909,
0.191518,
0.114566,
0.169608,
0.177203,
0.200973,
0.110443,
0.198795,
0.149757,
0.171081,
0.144813,
0.155546,
0.13744,
0.180463,
0.139749,
0.187599,
0.05095,
0.068966,
0.037965,
0.002793,
0.030002,
0.032467,
0.033096,
0.025596,
0.046842... | {
"partial_charges": [
0.742281,
0.598305,
0.679494,
0.589217,
0.867388,
0.617382,
0.713395,
0.667564,
0.776147,
0.567776,
0.686628,
0.703039,
0.642542,
0.734084,
0.747731,
0.549835,
0.694989,
0.677613,
0.450365,
0.4477,
0.394442,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Co",
"Er",
"Tm"
] | 3 | {
"Er": 1,
"Tm": 7,
"Co": 2
} | {
"Er": 1,
"Tm": 7,
"Co": 2
} | ErTm7Co2 | AB2C7 | Co-Er-Tm | 291.611876 | 8.357392 | 29.161188 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.04393015,
0,
0
],
[
0,
7.98136445,
0.09280895
],
[
0,
-3.43767147,
7.20370179
]
],
"pbc... | -48.165763 | [
[
1.23930404,
0.13728167,
-0.68587457
],
[
0.45461947,
-0.64084789,
0.57718967
],
[
0.86867894,
-0.23453367,
0.22440392
],
[
-1.1851753,
0.29980995,
0.98172378
],
[
-0.43137612,
0.20045752,
0.55985855
],
[
-0.54491927,
0.9222366... | [
-0.703141769,
0.339880876,
-0.010151973,
0.339880956,
-0.773213731,
0.405157969,
-0.010153332,
0.405158401,
-0.702427422
] | matpes-custom_67510f51969bff2ecc001843 | null | PBE | null | null | [
1.4230757837,
0.9749424577,
0.9273436593,
1.5678992564,
0.7346496922,
1.1479036791,
0.7218039869,
0.5323188904,
0.2367270003,
0.5928425414
] | null | null | [
0.050968,
0.1678,
0.191325,
0.014039,
0.125324,
0.102285,
0.043728,
0.12956,
-0.419056,
-0.405973
] | {
"partial_charges": [
-0.31627,
0.603222,
0.614393,
0.166487,
0.428108,
0.414574,
0.398457,
0.353632,
-1.329128,
-1.333474
],
"bond_order_sums": [
3.421447,
3.427295,
3.396022,
3.665203,
3.341802,
3.406588,
3.651721,
3.48694,
4.832701,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Ca",
"Cd",
"Sn"
] | 3 | {
"Ca": 18,
"Cd": 36,
"Sn": 18
} | {
"Ca": 1,
"Cd": 2,
"Sn": 1
} | CaCd2Sn | ABC2 | Ca-Cd-Sn | 2,055.24737 | 5.578885 | 28.545102 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.74267576,
0,
0
],
[
0,
13.74267576,
0
],
[
2.29044596,
2.29044596,
10.88232022
]
],
"p... | -137.785952 | [
[
-0.01993287,
0.51315063,
0.67232604
],
[
0.02395713,
-0.02691118,
-0.04128637
],
[
1.61683096,
-1.23767868,
-0.26006329
],
[
0.06206457,
0.19573835,
-0.8514025
],
[
0.65061848,
0.39043949,
-0.44517356
],
[
-0.10746315,
-0.8705... | [
-0.843858187,
0.153448354,
0.02364807,
0.153448368,
-0.817714152,
-0.217169552,
0.02364798,
-0.217169425,
-1.125843582
] | matpes-custom_67510f51969bff2ecc001844 | null | PBE | null | null | [
0.846016071,
0.0547970805,
2.0527113248,
0.8758148946,
0.8797311523,
0.877486163,
1.3273505021,
0.8353950231,
0.215092459,
0.8975000851,
0.7616880086,
0.8013094266,
0.534796776,
1.0478503147,
0.7266856356,
1.2654924536,
0.8181132632,
0.415290529,
0.3133805725,
0.2335362545,
0... | null | null | [
0.050815,
0.079429,
0.10002,
0.047666,
0.075849,
0.071776,
0.074393,
0.061713,
0.042839,
0.071366,
0.066068,
0.053477,
0.056344,
0.057901,
0.071097,
0.073387,
0.056086,
0.050226,
0.133916,
0.149757,
0.129773,
0.149338,
0.147858,
0.149282,
0.131019,
0.15505,
0.1416... | {
"partial_charges": [
0.934239,
0.963202,
0.952819,
0.930558,
0.951003,
0.933783,
0.943629,
0.955097,
0.92432,
0.948067,
0.942621,
0.945946,
0.943951,
0.950626,
0.952544,
0.94407,
0.942065,
0.938399,
-0.096461,
-0.066769,
-0.145654,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Au",
"O",
"Tl"
] | 3 | {
"Tl": 16,
"Au": 32,
"O": 16
} | {
"Tl": 1,
"Au": 2,
"O": 1
} | TlAu2O | ABC2 | Au-O-Tl | 1,565.247832 | 10.42744 | 24.456997 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.79304344,
0,
0
],
[
0,
10.79304344,
0
],
[
5.39652172,
5.39652172,
13.43678168
]
],
"p... | -201.847064 | [
[
0.33797473,
1.15724711,
0.79926125
],
[
-1.5011437,
1.72593284,
-0.92677547
],
[
0.70524159,
-0.11212824,
-0.40692627
],
[
-0.5943513,
-0.21898235,
0.29721183
],
[
0.78631675,
3.20555481,
2.38067314
],
[
-0.28726566,
0.2157406... | [
0.329067776,
0.150329958,
-0.51765693,
0.150330009,
-1.61474524,
-0.552339119,
-0.517657119,
-0.552339097,
-0.562361415
] | matpes-custom_67510f51969bff2ecc001845 | null | PBE | null | null | [
1.4464668463,
2.4680334982,
0.8219047583,
0.6996725015,
4.0695798642,
0.5236870567,
1.0782690552,
0.8603610283,
4.4535537046,
0.3044856705,
0.3459212477,
0.6855384202,
1.3346694703,
0.7451831286,
0.6156561708,
1.3446347952,
1.0473322942,
3.3551612015,
0.9411306339,
1.8694217276... | null | null | [
0.000715,
-0.025875,
0.099877,
0.066067,
0.054451,
0.075351,
0.091331,
0.025946,
0.025317,
0.209946,
0.092345,
0.099476,
0.045319,
0.068834,
0.107095,
0.08557,
0.237172,
0.276124,
0.080687,
0.229814,
-0.006425,
0.231692,
0.133681,
0.249048,
0.207977,
0.272249,
0.1... | {
"partial_charges": [
0.239558,
0.222787,
0.361226,
0.305916,
0.373963,
0.391415,
0.403562,
0.282751,
0.312021,
0.44459,
0.311835,
0.370999,
0.238537,
0.294257,
0.395459,
0.37226,
0.137734,
0.118547,
-0.111914,
0.154372,
-0.197936,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Al",
"N",
"Pd",
"Se"
] | 4 | {
"Al": 12,
"Pd": 12,
"Se": 24,
"N": 12
} | {
"Al": 1,
"Pd": 1,
"Se": 2,
"N": 1
} | AlPdSe2N | ABCD2 | Al-N-Pd-Se | 1,184.123576 | 5.138073 | 19.735393 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.32531972,
0,
0
],
[
0,
10.32531972,
0
],
[
0,
0,
11.1068271
]
],
"pbc": [
true,
... | -258.903731 | [
[
-2.3392165,
-2.28384759,
0.84814678
],
[
-0.80914845,
0.69953719,
0.34452975
],
[
-0.66860595,
-1.66220141,
-0.67566602
],
[
0.58927018,
-0.18785731,
-1.21088971
],
[
0.65765142,
-1.21451355,
-0.28222877
],
[
0.12344405,
0.399... | [
-5.663232906,
1.801557042,
-0.582153835,
1.801558282,
-7.343262493,
-1.744688266,
-0.58215468,
-1.744687826,
-6.881854629
] | matpes-custom_67510f51969bff2ecc001846 | null | PBE | null | null | [
3.3774615629,
1.1237322826,
1.9148033879,
1.3596998212,
1.4096813938,
2.605622612,
0.6637334017,
5.0847091327,
4.036941849,
2.2759179164,
8.537813424,
1.3593658924,
0.762517207,
1.6571672119,
1.1477956952,
1.4001895337,
2.1017419531,
1.8629117868,
0.6105977556,
2.0168050831,
... | null | null | [
-0.007035,
0.074444,
-0.059805,
0.031177,
0.064692,
0.011548,
0.09323,
-0.164163,
0.027587,
0.035789,
0.076385,
-0.054606,
0.646558,
0.660805,
0.585619,
0.802412,
0.871681,
0.907996,
0.799577,
0.802035,
0.868616,
0.892674,
0.691416,
0.852005,
-0.199075,
-0.142038,
... | {
"partial_charges": [
1.090442,
0.380743,
0.685817,
0.690839,
0.484999,
0.840977,
0.657114,
0.864949,
0.92075,
0.947055,
1.129568,
0.890648,
0.516122,
0.496097,
0.455247,
0.567977,
0.648268,
0.607597,
0.538652,
0.350934,
0.579734,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Cl",
"Rh",
"S"
] | 3 | {
"Rh": 2,
"S": 2,
"Cl": 4
} | {
"Rh": 1,
"S": 1,
"Cl": 2
} | RhSCl2 | ABC2 | Cl-Rh-S | 212.213215 | 3.22191 | 26.526652 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.84445134,
0,
0
],
[
0,
9.84445134,
0
],
[
4.92222567,
4.92222567,
2.18972407
]
],
"pbc"... | -29.744117 | [
[
-1.02476445,
-0.33719697,
-0.91635719
],
[
0.94686593,
-0.64357981,
0.13455272
],
[
-0.52159735,
-0.30502122,
1.08362097
],
[
0.22707042,
-0.14761446,
-0.33704611
],
[
-0.17968452,
0.44971557,
-0.00922102
],
[
-0.08516292,
0.7... | [
-1.67017766,
-0.024679955,
0.092951411,
-0.024679773,
-0.023961572,
-0.747050641,
0.092951395,
-0.747050159,
2.285156213
] | matpes-custom_67510f51969bff2ecc001847 | null | PBE | null | null | [
1.4154697009,
1.1527595134,
1.2406998617,
0.4323784045,
0.4843713945,
0.7705011654,
1.1415462516,
0.4892336734
] | null | null | [
0.520631,
0.499998,
-0.188515,
-0.183718,
-0.129074,
-0.191482,
-0.158771,
-0.169071
] | {
"partial_charges": [
0.539804,
0.582932,
-0.081626,
-0.144076,
-0.183631,
-0.272182,
-0.191784,
-0.249437
],
"bond_order_sums": [
3.953306,
3.757913,
2.959191,
2.607977,
1.641261,
1.561372,
1.936594,
1.510532
],
"spin_moments": [
-0.000089,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Ca",
"Ce",
"Sb"
] | 3 | {
"Ca": 2,
"Ce": 2,
"Sb": 4
} | {
"Ca": 1,
"Ce": 1,
"Sb": 2
} | CaCeSb2 | ABC2 | Ca-Ce-Sb | 257.739333 | 5.459731 | 32.217417 | {
"crystal_system": "orthorhombic",
"symbol": "Ima2",
"number": 46,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.34227265,
0,
0
],
[
0,
6.34227265,
0
],
[
-3.17113633,
-3.17113632,
6.40753348
]
],
"pb... | -40.088681 | [
[
-0.13070053,
0.02094883,
0.12108781
],
[
-0.07046917,
-0.07643136,
-0.10485313
],
[
0.00944486,
-0.01492864,
-0.13946101
],
[
-0.10523267,
-0.03449009,
0.21164109
],
[
0.06686269,
0.00489654,
-0.13559406
],
[
0.1579765,
-0.042... | [
-0.008014066,
-0.002406026,
-0.014744051,
-0.002405972,
0.016632107,
0.018257765,
-0.014744,
0.01825776,
-0.228220624
] | matpes-custom_67510f51969bff2ecc001848 | null | PBE | null | null | [
0.1793982713,
0.1476544465,
0.1405753996,
0.2388627893,
0.151262502,
0.163549134,
0.1298114548,
0.165589473
] | null | null | [
0.293044,
0.293055,
0.50381,
0.503621,
-0.398657,
-0.398985,
-0.397724,
-0.398163
] | {
"partial_charges": [
1.198179,
1.197018,
1.401599,
1.399341,
-1.294308,
-1.302892,
-1.305558,
-1.293379
],
"bond_order_sums": [
1.626597,
1.625787,
3.207354,
3.200301,
3.010708,
3.00506,
2.996359,
3.007809
],
"spin_moments": [
-0.00005,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Br",
"Cr",
"Pd",
"Se"
] | 4 | {
"Cr": 1,
"Pd": 1,
"Se": 1,
"Br": 2
} | {
"Cr": 1,
"Pd": 1,
"Se": 1,
"Br": 2
} | CrPdSeBr2 | ABCD2 | Br-Cr-Pd-Se | 124.967278 | 5.277699 | 24.993456 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.12152904,
0,
0
],
[
0,
5.12152904,
0
],
[
0,
0,
4.7642773
]
],
"pbc": [
true,
... | -21.331823 | [
[
-0.17268492,
0.08640659,
0.01276332
],
[
0.64050917,
-0.70453803,
-0.21735834
],
[
-0.26911363,
0.38679457,
-0.21110052
],
[
-0.03325567,
0.07163991,
0.23664334
],
[
-0.16545494,
0.15969696,
0.1790522
]
] | [
0.351306473,
-2.773778982,
0.957286514,
-2.773777751,
-0.552191802,
-0.015014192,
0.95733257,
-0.015053032,
-1.277895811
] | matpes-custom_67510f51969bff2ecc001849 | null | PBE | null | null | [
0.1935176548,
0.9766629309,
0.5163289792,
0.2494760242,
0.2914414976
] | null | null | [
0.462114,
0.320809,
-0.331835,
-0.228105,
-0.222983
] | {
"partial_charges": [
1.014511,
0.352225,
-0.558674,
-0.408489,
-0.399573
],
"bond_order_sums": [
2.727087,
1.716498,
2.796633,
2.056695,
2.050292
],
"spin_moments": [
3.171194,
-0.814725,
-0.300902,
-0.022104,
-0.033534
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Al",
"Cu",
"Ir",
"La"
] | 4 | {
"La": 9,
"Al": 36,
"Cu": 18,
"Ir": 9
} | {
"La": 1,
"Al": 4,
"Cu": 2,
"Ir": 1
} | LaAl4Cu2Ir | ABC2D4 | Al-Cu-Ir-La | 1,277.79392 | 6.621481 | 17.747138 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.63633129,
0,
0
],
[
6.31816566,
10.94338392,
0
],
[
2.10605521,
1.21593154,
9.24034483
]
]... | -342.118168 | [
[
0.51264161,
0.76263487,
-0.84614533
],
[
-1.94620199,
-0.35552907,
-0.17195785
],
[
0.39249487,
0.62817191,
-1.26726826
],
[
-0.69229136,
-1.1846932,
1.40283398
],
[
-0.63859445,
0.88490933,
-2.03614755
],
[
-0.58672835,
0.721... | [
-6.843312519,
-0.012257992,
-0.647257875,
-0.012257639,
-6.169843538,
0.079561415,
-0.647258036,
0.079561437,
-6.685118871
] | matpes-custom_67510f51969bff2ecc00184a | null | PBE | null | null | [
1.2491498248,
1.9858682252,
1.4678627369,
1.9623222163,
2.3101437703,
1.0371133473,
0.8532337708,
3.8283899362,
1.4215185843,
1.351149788,
0.6289527475,
1.9475488814,
1.7623685026,
3.7971188639,
1.3076391854,
1.4096808802,
0.6826408154,
1.4645850398,
2.1790318985,
2.2085426455,... | null | null | [
0.554889,
0.506836,
0.738873,
0.718908,
0.5696,
0.622393,
0.63622,
0.705545,
0.564726,
-0.57232,
-0.342505,
-0.434989,
-0.638365,
-0.637578,
-0.569582,
-0.231569,
-0.585951,
-0.460581,
-0.552691,
-0.556877,
-0.484915,
-0.701756,
-0.508465,
-0.547685,
-0.723572,
-0.4... | {
"partial_charges": [
0.357251,
0.544329,
0.337683,
0.313951,
0.508289,
0.461415,
0.363141,
0.388973,
0.504413,
0.014466,
0.520205,
0.619472,
0.083632,
0.084362,
0.78813,
0.593817,
0.112141,
-0.08751,
0.731554,
0.699679,
0.003812,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Ce",
"Pb",
"Y"
] | 3 | {
"Ce": 1,
"Y": 1,
"Pb": 1
} | {
"Ce": 1,
"Y": 1,
"Pb": 1
} | CeYPb | ABC | Ce-Pb-Y | 92.342956 | 7.844274 | 30.780985 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.66273578,
0,
0
],
[
0,
5.39552582,
0
],
[
0,
-2.69776291,
4.67266243
]
],
"pbc": [
... | -16.181289 | [
[
-0.78216902,
0.13505926,
-0.33219421
],
[
0.63286113,
0.13499035,
0.15406997
],
[
0.14930789,
-0.27004961,
0.17812425
]
] | [
0.738228497,
0.132120294,
0.148627475,
0.132120674,
1.05015857,
0.210242944,
0.148616717,
0.210237907,
1.076243996
] | matpes-custom_67510f51969bff2ecc00184b | null | PBE | null | null | [
0.8604547476,
0.6651865604,
0.3562974689
] | null | null | [
0.113183,
0.111602,
-0.224785
] | {
"partial_charges": [
0.425931,
0.43483,
-0.860761
],
"bond_order_sums": [
3.012196,
2.937695,
3.398109
],
"spin_moments": [
1.755261,
0.251033,
0.00449
],
"dipoles": [
[
-0.010743,
-0.004584,
-0.034217
],
[
-0.00901,
-0.010685... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"B",
"Li",
"Mg"
] | 3 | {
"Li": 1,
"Mg": 3,
"B": 1
} | {
"Li": 1,
"Mg": 3,
"B": 1
} | LiMg3B | ABC3 | B-Li-Mg | 108.480973 | 1.387857 | 21.696195 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.76926211,
0,
0
],
[
0,
4.76926211,
0
],
[
0,
0,
4.76926211
]
],
"pbc": [
true,
... | -8.204058 | [
[
0.53238978,
0.40908164,
0.21467619
],
[
0.32338433,
-0.05540715,
-0.48480162
],
[
-1.41091913,
-0.71418713,
0.82920714
],
[
-0.19974365,
0.49016137,
-1.22359601
],
[
0.75488867,
-0.12964873,
0.6645143
]
] | [
-1.366545186,
-5.618773153,
-1.533553389,
-5.618773089,
-4.606962464,
5.021069418,
-1.533553967,
5.021069615,
-2.140618255
] | matpes-custom_67510f51969bff2ecc00184c | null | PBE | null | null | [
0.7048918588,
0.5853887494,
1.7855924868,
1.3331702405,
1.0140241379
] | null | null | [
0.033874,
0.120102,
0.213349,
0.190454,
-0.557779
] | {
"partial_charges": [
0.427525,
-0.069829,
0.487882,
0.407749,
-1.253326
],
"bond_order_sums": [
1.070205,
2.201193,
2.363597,
2.338414,
2.970552
],
"spin_moments": [
0.000054,
0.000015,
0.000025,
0.00006,
0.001122
],
"dipoles": [
[
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Cl",
"Mg",
"Sc"
] | 3 | {
"Mg": 32,
"Sc": 16,
"Cl": 16
} | {
"Mg": 2,
"Sc": 1,
"Cl": 1
} | Mg2ScCl | ABC2 | Cl-Mg-Sc | 1,570.999498 | 2.181958 | 24.546867 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.99947816,
0.14882956,
0
],
[
-5.18084296,
11.9233992,
0
],
[
0,
0,
10.08544187
]
],
"p... | -197.932211 | [
[
0.03926115,
-0.8152027,
0.29786693
],
[
0.40361793,
-0.02037538,
-0.77701474
],
[
-0.80642792,
0.46948469,
-0.00432971
],
[
-0.43951699,
0.18838426,
-0.07438361
],
[
0.04968963,
0.42497127,
-0.31581038
],
[
0.27964114,
-0.0800... | [
-2.61154071,
0.620509402,
0.371394119,
0.620509771,
-1.870714816,
-0.288398768,
0.371393521,
-0.288398305,
-0.719747659
] | matpes-custom_67510f51969bff2ecc00184d | null | PBE | null | null | [
0.8688046892,
0.8758278916,
0.9331455464,
0.4839387723,
0.5317949189,
0.3235102127,
0.3792855349,
0.8061232276,
0.3444361595,
1.1767006569,
0.5580631237,
0.3864260626,
0.8369672983,
0.7636063704,
0.7456160694,
0.2330672362,
0.4462569036,
0.5748268114,
0.5910001292,
0.3347206145... | null | null | [
0.108414,
0.018041,
0.0225,
0.018731,
0.03919,
0.015527,
-0.002155,
-0.038359,
0.06873,
0.018328,
0.05489,
0.008535,
0.071785,
0.034538,
0.143347,
0.05627,
0.082359,
-0.011187,
0.001677,
0.030356,
0.021211,
-0.012199,
0.156162,
0.009458,
0.225775,
0.013341,
0.0738... | {
"partial_charges": [
0.157999,
-0.080908,
0.037203,
-0.043668,
-0.001874,
-0.149364,
-0.068697,
0.008598,
0.018457,
-0.020559,
0.213118,
0.017278,
-0.001291,
-0.159874,
0.30567,
-0.077718,
0.106818,
-0.029989,
-0.073671,
-0.069596,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Br",
"Pt",
"S"
] | 3 | {
"Pt": 4,
"S": 2,
"Br": 6
} | {
"Pt": 2,
"S": 1,
"Br": 3
} | Pt2SBr3 | AB2C3 | Br-Pt-S | 313.284749 | 7.017166 | 26.107062 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.30165975,
-0.00000598,
0
],
[
-0.0000063,
6.56156469,
-3.78832259
],
[
0,
-2e-8,
7.57664412
]
... | -41.923159 | [
[
-1.47306587,
-1.23476193,
-0.19443445
],
[
-1.51600007,
0.14164583,
1.21074403
],
[
-0.40000574,
0.77456376,
0.64638294
],
[
-0.93501856,
0.75415032,
-0.86063763
],
[
1.25171495,
-1.82466412,
-0.56792584
],
[
0.39512498,
-0.95... | [
-1.356660139,
-0.005520895,
0.400626123,
-0.005471175,
-0.91092114,
-0.188243084,
0.400637083,
-0.188295461,
-1.498774455
] | matpes-custom_67510f51969bff2ecc00184e | null | PBE | null | null | [
1.9319329275,
1.9453073946,
1.0852485962,
1.4777345983,
2.2844538136,
1.0442730736,
0.5451115451,
0.713736208,
0.4369350822,
0.3489006502,
1.0828276069,
1.3582714143
] | null | null | [
0.31786,
0.399778,
0.360188,
0.352976,
-0.386627,
-0.351817,
-0.12417,
-0.133121,
-0.11072,
-0.105277,
-0.093403,
-0.125668
] | {
"partial_charges": [
0.244485,
0.401309,
0.345907,
0.339334,
-0.372491,
-0.377209,
-0.124409,
-0.135266,
-0.090269,
-0.074677,
-0.049465,
-0.10725
],
"bond_order_sums": [
3.726019,
3.982391,
3.762355,
3.767712,
3.385186,
2.757487,
1.849... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Al",
"N",
"Zr"
] | 3 | {
"Zr": 3,
"Al": 1,
"N": 1
} | {
"Zr": 3,
"Al": 1,
"N": 1
} | Zr3AlN | ABC3 | Al-N-Zr | 122.070922 | 4.280345 | 24.414184 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.96063655,
0,
0
],
[
0,
4.96063655,
0
],
[
0,
0,
4.96063655
]
],
"pbc": [
true,
... | -30.750292 | [
[
0.9390409,
-0.31390985,
-0.2842366
],
[
1.34056841,
1.54790653,
0.30389637
],
[
-0.56648433,
1.1165741,
-0.2578728
],
[
-0.10914695,
-0.39422855,
0.02474223
],
[
-1.60397803,
-1.95634224,
0.21347081
]
] | [
1.046139522,
0.64275137,
0.39609154,
0.642751006,
-1.771912906,
0.951658761,
0.396091311,
0.951658629,
1.078182469
] | matpes-custom_67510f51969bff2ecc00184f | null | PBE | null | null | [
1.0301105041,
2.070142819,
1.2783350883,
0.4098065205,
2.5388167062
] | null | null | [
0.666494,
0.672895,
0.673791,
-1.576098,
-0.437083
] | {
"partial_charges": [
0.541974,
0.581983,
0.541434,
-0.721826,
-0.943565
],
"bond_order_sums": [
3.670662,
3.705221,
3.605014,
5.378025,
1.724962
],
"spin_moments": [
0.225871,
0.21176,
0.228989,
0.019593,
0.001024
],
"dipoles": [
[
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"C",
"Hg",
"Ir"
] | 3 | {
"Hg": 4,
"Ir": 2,
"C": 2
} | {
"Hg": 2,
"Ir": 1,
"C": 1
} | Hg2IrC | ABC2 | C-Hg-Ir | 160.568745 | 12.521779 | 20.071093 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.09795402,
0,
0
],
[
0,
9.09795402,
0
],
[
4.54897701,
4.54897701,
1.93987407
]
],
"pbc"... | -29.378216 | [
[
-0.20900418,
0.57309352,
-0.12881685
],
[
-0.14446129,
-0.79085664,
0.02199814
],
[
1.23421884,
-0.09661678,
-0.07409817
],
[
-0.58830425,
-0.06854211,
-0.14705672
],
[
1.1354069,
0.09645462,
1.18225816
],
[
-0.783769,
0.20702... | [
-1.011672866,
0.191813458,
0.164869445,
0.19181366,
-1.621099955,
0.147872193,
0.164864107,
0.147864371,
-0.24286895
] | matpes-custom_67510f51969bff2ecc001850 | null | PBE | null | null | [
0.6234682917,
0.8042432515,
1.2402102588,
0.6102668189,
1.6420069059,
1.3424087215,
1.2240432002,
1.1475598217
] | null | null | [
0.164016,
0.184437,
0.187008,
0.189019,
0.075363,
0.08803,
-0.434849,
-0.453024
] | {
"partial_charges": [
0.219082,
0.259568,
0.245945,
0.247534,
-0.142019,
-0.136015,
-0.341744,
-0.352351
],
"bond_order_sums": [
2.535858,
2.763972,
2.823539,
2.493163,
4.678519,
4.981317,
3.791657,
3.901364
],
"spin_moments": [
-0.000027,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"As",
"Bi",
"Cd"
] | 3 | {
"Cd": 4,
"Bi": 4,
"As": 2
} | {
"Cd": 2,
"Bi": 2,
"As": 1
} | Cd2Bi2As | AB2C2 | As-Bi-Cd | 285.317455 | 8.354036 | 28.531746 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.27168696,
0,
0
],
[
0,
8.27168696,
0
],
[
0,
0,
4.17003943
]
],
"pbc": [
true,
... | -25.470992 | [
[
-0.42627862,
-0.27321956,
-0.18849325
],
[
-0.06278482,
-0.20612105,
-0.25464214
],
[
-0.22610239,
0.07553695,
-0.21354407
],
[
-0.29859433,
0.30386084,
-0.05089147
],
[
0.73114089,
0.14294742,
0.1705719
],
[
0.09401059,
-0.16... | [
-1.503009508,
-0.27594733,
-0.334346654,
-0.275947473,
-1.078506629,
0.14389892,
-0.334346595,
0.143898946,
-0.498037506
] | matpes-custom_67510f51969bff2ecc001851 | null | PBE | null | null | [
0.5402703908,
0.3335722416,
0.3200456083,
0.4290453656,
0.7642615645,
0.2684581533,
0.7094684419,
0.6074458613,
0.2638626104,
0.3505124008
] | null | null | [
0.197339,
0.190988,
0.181366,
0.173459,
-0.087614,
-0.08554,
-0.087126,
-0.07962,
-0.210505,
-0.192747
] | {
"partial_charges": [
0.153138,
0.142039,
0.140648,
0.138659,
-0.012244,
-0.025024,
-0.018472,
-0.023336,
-0.246692,
-0.248716
],
"bond_order_sums": [
2.606446,
2.672592,
2.479363,
2.398516,
3.330751,
3.263057,
3.294253,
3.248484,
2.8020... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cl",
"Mo",
"Y"
] | 3 | {
"Y": 2,
"Mo": 1,
"Cl": 1
} | {
"Y": 2,
"Mo": 1,
"Cl": 1
} | Y2MoCl | ABC2 | Cl-Mo-Y | 94.716657 | 5.420868 | 23.679164 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.60170455,
0.02403241,
-0.01070848
],
[
1.86667079,
3.08032358,
-0.01070848
],
[
1.75973432,
0.99898808,
... | -26.923709 | [
[
0.41099245,
0.09048306,
-0.24118032
],
[
-0.27043336,
0.0902395,
0.63793074
],
[
0.23256754,
-0.08567294,
0.31945722
],
[
-0.37312664,
-0.09504962,
-0.71620764
]
] | [
-1.91652915,
-0.156296412,
0.084042138,
-0.156296647,
-2.034912321,
-1.090062958,
0.084043557,
-1.090067013,
-4.856784972
] | matpes-custom_67510f51969bff2ecc001853 | null | PBE | null | null | [
0.4850463121,
0.6987367162,
0.4043271308,
0.8131490044
] | null | null | [
0.131203,
0.078654,
-0.038513,
-0.171344
] | {
"partial_charges": [
0.714769,
0.627578,
-0.925645,
-0.416702
],
"bond_order_sums": [
3.340314,
3.175596,
4.82486,
1.593292
],
"spin_moments": [
0.009537,
0.00768,
0.01129,
0.000697
],
"dipoles": [
[
0.014169,
0.001178,
-0.047996
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Mo",
"P",
"Sn"
] | 3 | {
"Sn": 2,
"Mo": 4,
"P": 4
} | {
"Sn": 1,
"Mo": 2,
"P": 2
} | Sn(MoP)2 | AB2C2 | Mo-P-Sn | 162.372577 | 7.619675 | 16.237258 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.27883388,
0,
0
],
[
0,
7.27883388,
0
],
[
0,
0,
3.06470775
]
],
"pbc": [
true,
... | -73.08855 | [
[
-0.59136396,
0.09497441,
-0.00534256
],
[
-0.43191485,
-0.23700878,
0.14531442
],
[
0.27352331,
0.06637271,
0.2266813
],
[
-0.18661467,
1.53455604,
-0.08580488
],
[
-0.5222521,
-0.01853065,
-0.36957837
],
[
0.54340061,
-2.2021... | [
-0.207403618,
2.53153097,
0.711221489,
2.531531077,
-5.191784078,
0.539200406,
0.711221813,
0.539200174,
-2.740024823
] | matpes-custom_67510f51969bff2ecc001855 | null | PBE | null | null | [
0.5989657876,
0.5136534631,
0.3613927912,
1.5482408574,
0.6400615693,
2.2767849754,
2.0883750446,
1.2134192462,
0.9359700685,
0.9092562813
] | null | null | [
-0.172679,
-0.192948,
0.699223,
0.65869,
0.653537,
0.711331,
-0.659749,
-0.578822,
-0.622594,
-0.495989
] | {
"partial_charges": [
0.053075,
0.057912,
0.55847,
0.516678,
0.525432,
0.56476,
-0.609387,
-0.569674,
-0.587139,
-0.510129
],
"bond_order_sums": [
3.643204,
3.758212,
4.527105,
4.453459,
4.392706,
4.614483,
4.575487,
4.286617,
4.461745,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ca",
"Te",
"Y"
] | 3 | {
"Ca": 1,
"Y": 1,
"Te": 2
} | {
"Ca": 1,
"Y": 1,
"Te": 2
} | CaYTe2 | ABC2 | Ca-Te-Y | 167.301399 | 3.813192 | 41.82535 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
2.64434197,
0,
9.20899953
],
[
-1.32217099,
2.29006732,
9.20899953
],
[
-1.32217099,
-2.29006732,
9.208... | -17.970306 | [
[
-0.29826971,
0.09502985,
0.46965353
],
[
-0.09348396,
0.34777644,
0.35739726
],
[
0.2035378,
-0.18158028,
-0.39938478
],
[
0.18821587,
-0.26122601,
-0.42766601
]
] | [
-0.129006738,
-0.17815962,
-0.142556103,
-0.178159672,
-0.044970333,
-0.597012892,
-0.142556124,
-0.597013295,
0.198377072
] | matpes-custom_67510f51969bff2ecc001856 | null | PBE | null | null | [
0.5644199948,
0.5073662429,
0.483639573,
0.5353152885
] | null | null | [
0.267223,
0.431201,
-0.342004,
-0.35642
] | {
"partial_charges": [
1.234444,
0.835032,
-1.004655,
-1.064822
],
"bond_order_sums": [
1.609488,
2.722556,
2.478862,
2.500645
],
"spin_moments": [
0.002977,
0.437476,
0.011108,
0.012588
],
"dipoles": [
[
0.002182,
-0.001498,
0.007371
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"As",
"I",
"Pb"
] | 3 | {
"As": 16,
"Pb": 32,
"I": 16
} | {
"As": 1,
"Pb": 2,
"I": 1
} | AsPb2I | ABC2 | As-I-Pb | 2,464.165789 | 6.644147 | 38.50259 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.440997,
0,
0
],
[
0,
16.440997,
0
],
[
8.2204985,
8.2204985,
9.11619536
]
],
"pbc": [
... | -214.435439 | [
[
-0.74112964,
0.43775721,
-0.31684355
],
[
0.16451434,
-0.05217174,
0.01533983
],
[
-0.32473654,
0.42238694,
-0.32752355
],
[
1.2646584,
1.14013664,
0.45466167
],
[
0.49335487,
-1.05256233,
-0.19233355
],
[
-0.83568178,
1.39071... | [
-0.990755826,
-0.574372041,
-0.215765673,
-0.574372111,
-1.031228358,
-0.086937329,
-0.215765519,
-0.086937338,
-0.506333943
] | matpes-custom_67510f51969bff2ecc001857 | null | PBE | null | null | [
0.9172209948,
0.1732690651,
0.6254088449,
1.7623818147,
1.1782523841,
1.6937906221,
1.791606589,
1.0099125347,
1.7866662994,
2.1142938982,
2.1441832021,
0.338883097,
0.6563485277,
1.5666681291,
0.9419593987,
0.5221788484,
0.8158006828,
0.6099835242,
0.4887408198,
0.4921809553,
... | null | null | [
-0.316059,
-0.314197,
-0.300293,
-0.313115,
-0.311313,
-0.308148,
-0.308124,
-0.304842,
-0.31365,
-0.309727,
-0.320509,
-0.316772,
-0.308158,
-0.327435,
-0.309983,
-0.301536,
0.222337,
0.227239,
0.249527,
0.230954,
0.184807,
0.20744,
0.229792,
0.227271,
0.254943,
0.... | {
"partial_charges": [
-0.764601,
-0.75912,
-0.724727,
-0.737686,
-0.734576,
-0.7275,
-0.720716,
-0.731459,
-0.740512,
-0.724408,
-0.740335,
-0.756681,
-0.722914,
-0.756355,
-0.754672,
-0.723276,
0.616077,
0.603452,
0.609551,
0.584688,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Hf",
"Ir",
"Ti"
] | 3 | {
"Hf": 12,
"Ti": 24,
"Ir": 24
} | {
"Hf": 1,
"Ti": 2,
"Ir": 2
} | Hf(TiIr)2 | AB2C2 | Hf-Ir-Ti | 1,013.289264 | 12.952598 | 16.888154 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
14.97452938,
0,
0
],
[
0,
7.48726469,
0
],
[
0,
0,
9.03768234
]
],
"pbc": [
true,
... | -553.776183 | [
[
0.90966571,
-0.02008023,
0.11206244
],
[
-1.06340348,
0.76451521,
0.54384514
],
[
-0.81072493,
-0.0467015,
0.14051477
],
[
-1.42762778,
0.50782288,
-0.59997109
],
[
-0.19682648,
0.42632065,
0.04916756
],
[
0.03249545,
-0.19586... | [
-3.376808994,
0.174864509,
-0.207971552,
0.174865044,
-3.122257499,
-0.079381577,
-0.207971272,
-0.079379017,
-1.172044693
] | matpes-custom_67510f51969bff2ecc001858 | null | PBE | null | null | [
0.9167621884,
1.4181248196,
0.8241361191,
1.6297148415,
0.4721307116,
0.6219313754,
0.5936764899,
0.8143031804,
0.844025821,
0.1408047335,
0.6455315933,
0.4117860555,
0.9962289447,
1.5776587242,
1.4571994766,
1.6627458569,
1.1990695414,
2.4221150964,
1.8718081912,
1.1401639821,... | null | null | [
-0.066748,
-0.063968,
-0.078106,
-0.072775,
-0.045454,
-0.073611,
-0.044072,
-0.056158,
-0.034592,
-0.043972,
-0.061952,
-0.045664,
0.200938,
0.210761,
0.2013,
0.211619,
0.209532,
0.201157,
0.192983,
0.212365,
0.210364,
0.19839,
0.210617,
0.205103,
0.214899,
0.22137... | {
"partial_charges": [
0.331503,
0.345943,
0.201327,
0.333512,
0.382558,
0.375364,
0.423546,
0.383038,
0.435912,
0.420362,
0.318416,
0.361116,
1.033855,
0.983688,
0.926899,
0.977255,
1.045583,
1.04146,
1.003655,
0.98316,
0.998379,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Pd",
"Ru",
"Ti"
] | 3 | {
"Ti": 1,
"Pd": 1,
"Ru": 3
} | {
"Ti": 1,
"Pd": 1,
"Ru": 3
} | TiPdRu3 | ABC3 | Pd-Ru-Ti | 89.362586 | 8.501227 | 17.872517 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.4708,
0,
0
],
[
0,
4.4708,
0
],
[
0,
0,
4.4708
]
],
"pbc": [
true,
true,
... | -34.722336 | [
[
-0.54094402,
0.30574543,
-0.03015449
],
[
0.23058086,
-0.67960636,
0.29741404
],
[
-0.23040088,
0.37330811,
-0.16052673
],
[
-0.58677312,
-0.04564184,
-0.34030091
],
[
1.12753716,
0.04619465,
0.2335681
]
] | [
-1.781892349,
0.085314101,
-1.706866036,
0.085314294,
1.050157826,
-3.321291667,
-1.706865865,
-3.32129155,
-7.043275288
] | matpes-custom_67510f51969bff2ecc001859 | null | PBE | null | null | [
0.6221012731,
0.7768445461,
0.4671320387,
0.6798459982,
1.1524009937
] | null | null | [
0.03012,
0.27624,
-0.09914,
-0.10194,
-0.10528
] | {
"partial_charges": [
0.829451,
0.231846,
-0.371557,
-0.317113,
-0.372627
],
"bond_order_sums": [
4.633847,
2.893893,
4.357947,
4.370537,
4.414664
],
"spin_moments": [
-0.070886,
0.314037,
0.55489,
0.393726,
0.416117
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Au",
"Ca",
"Hg"
] | 3 | {
"Ca": 4,
"Hg": 2,
"Au": 2
} | {
"Ca": 2,
"Hg": 1,
"Au": 1
} | Ca2HgAu | ABC2 | Au-Ca-Hg | 241.043931 | 6.581874 | 30.130491 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
8.08947998,
0,
0
],
[
0,
8.08947998,
0
],
[
4.04473999,
4.04473999,
3.68345181
]
],
"pbc"... | -17.685835 | [
[
-0.04416769,
-0.14027389,
-0.17273706
],
[
0.1312544,
-0.11062196,
0.16568708
],
[
0.19280953,
0.09116974,
-0.04193824
],
[
0.10061847,
0.17271508,
0.02744015
],
[
-0.17176883,
-0.04352113,
0.02948448
],
[
0.00050913,
0.034308... | [
-0.393542463,
0.056894569,
0.041089291,
0.056894596,
-0.354223295,
0.397307729,
0.041089426,
0.397307925,
-0.215006629
] | matpes-custom_67510f51969bff2ecc00185a | null | PBE | null | null | [
0.2268603997,
0.2385731419,
0.2173620305,
0.2017610894,
0.1796328318,
0.070027275,
0.2847709824,
0.1099663721
] | null | null | [
0.005805,
0.00521,
0.008599,
0.002333,
0.058345,
0.059121,
-0.06975,
-0.069663
] | {
"partial_charges": [
0.946942,
0.94705,
0.948052,
0.951876,
-0.846775,
-0.843394,
-1.050802,
-1.052949
],
"bond_order_sums": [
1.911646,
1.915443,
1.898291,
1.933186,
2.321915,
2.304055,
2.613091,
2.624477
],
"spin_moments": [
0.000163,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ba",
"H",
"V"
] | 3 | {
"Ba": 1,
"V": 1,
"H": 3
} | {
"Ba": 1,
"V": 1,
"H": 3
} | BaVH3 | ABC3 | Ba-H-V | 110.950532 | 2.862973 | 22.190106 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.8051815,
0,
0
],
[
0,
4.8051815,
0
],
[
0,
0,
4.8051815
]
],
"pbc": [
true,
... | -19.261232 | [
[
-0.47215659,
-0.35469494,
-0.35339341
],
[
1.63224521,
0.81613204,
0.71996403
],
[
-0.62871394,
0.30420923,
-0.30358482
],
[
-0.36017866,
-0.30310723,
-0.14283088
],
[
-0.17119602,
-0.4625391,
0.07984508
]
] | [
3.856520761,
1.113103627,
0.284515906,
1.113102212,
1.702887626,
0.16948941,
0.284486356,
0.169614866,
6.713708443
] | matpes-custom_67510f51969bff2ecc00185b | null | PBE | null | null | [
0.6882058182,
1.9617961507,
0.7615695746,
0.4919383298,
0.4996255929
] | null | null | [
0.225076,
0.295381,
-0.154895,
-0.179789,
-0.185773
] | {
"partial_charges": [
1.185923,
0.493296,
-0.52759,
-0.578057,
-0.573572
],
"bond_order_sums": [
1.631861,
2.385351,
0.997234,
1.136693,
1.38758
],
"spin_moments": [
0.236395,
3.672732,
0.006217,
0.035012,
0.049732
],
"dipoles": [
[
-0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"O",
"Pm",
"Rb",
"Ti"
] | 4 | {
"Rb": 16,
"Pm": 8,
"Ti": 8,
"O": 32
} | {
"Rb": 2,
"Pm": 1,
"Ti": 1,
"O": 4
} | Rb2PmTiO4 | ABC2D4 | O-Pm-Rb-Ti | 1,917.172679 | 2.964277 | 29.955823 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
12.2077636,
0,
0
],
[
6.1038818,
13.32963416,
0
],
[
3.0519409,
0,
11.78167099
]
],
"pbc"... | -406.85971 | [
[
-0.04125019,
0.16802542,
-0.23392653
],
[
0.1731622,
0.06335868,
0.25910295
],
[
-0.07919806,
0.49611696,
-0.77397555
],
[
0.22409334,
0.41919469,
0.68528517
],
[
-0.17440714,
0.24905192,
0.16900861
],
[
-0.00490868,
0.3214532... | [
0.469293657,
-0.058488213,
-0.016777541,
-0.058488317,
-0.212586483,
0.067111372,
-0.016778255,
0.067112096,
-0.177453272
] | matpes-custom_67510f51969bff2ecc00185c | null | PBE | null | null | [
0.2909565971,
0.3180154219,
0.9227364319,
0.8340010656,
0.3478629322,
0.3874449622,
0.6324316306,
0.4200105001,
0.3491584846,
0.3721748568,
0.4181405844,
0.4689407262,
0.3741954434,
0.2794404994,
0.3222606692,
0.4865958373,
0.5083735254,
1.28530993,
1.7325454105,
2.0412634305,
... | null | null | [
0.466011,
0.597474,
0.641835,
0.734993,
0.554685,
0.637325,
0.554386,
0.506718,
0.590763,
0.513567,
0.492497,
0.537405,
0.622737,
0.509548,
0.579718,
0.567205,
1.135942,
0.834437,
0.953058,
0.96246,
0.855247,
1.020178,
0.799223,
0.959541,
1.155126,
1.155235,
1.169... | {
"partial_charges": [
0.498602,
0.745243,
0.622837,
0.84077,
0.641874,
0.784269,
0.616877,
0.485499,
0.735258,
0.619542,
0.526971,
0.593351,
0.730074,
0.575707,
0.810978,
0.756577,
1.565264,
1.299518,
1.356614,
1.410998,
1.296022,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Br",
"C",
"Pr",
"Y"
] | 4 | {
"Pr": 1,
"Y": 1,
"C": 1,
"Br": 1
} | {
"Pr": 1,
"Y": 1,
"C": 1,
"Br": 1
} | PrYCBr | ABCD | Br-C-Pr-Y | 90.032645 | 5.933873 | 22.508161 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.75351726,
-0.00049117,
-0.00015562
],
[
-1.87635914,
3.25103847,
-0.00004685
],
[
-1.87644969,
-1.0831717,
... | -25.466487 | [
[
-0.48225631,
-0.48907405,
0.14999915
],
[
-0.26691967,
0.89866624,
-1.23132056
],
[
0.78853944,
0.29467817,
0.18331128
],
[
-0.03936347,
-0.70427035,
0.89801012
]
] | [
0.949008109,
0.385474561,
-0.355594351,
0.385474568,
-1.551837532,
0.072768204,
-0.355594044,
0.072767489,
-0.793562561
] | matpes-custom_67510f51969bff2ecc00185d | null | PBE | null | null | [
0.7030393445,
1.5475779278,
0.8615292785,
1.1419143507
] | null | null | [
0.43529,
0.405944,
-0.746824,
-0.09441
] | {
"partial_charges": [
1.013755,
1.266457,
-1.727656,
-0.552556
],
"bond_order_sums": [
3.106004,
3.009143,
3.600264,
1.938386
],
"spin_moments": [
0.281576,
0.088978,
0.008463,
0.02141
],
"dipoles": [
[
0.03707,
0.025176,
0.164127
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Co",
"La",
"Mg",
"Sr"
] | 4 | {
"Sr": 1,
"La": 1,
"Mg": 2,
"Co": 1
} | {
"Sr": 1,
"La": 1,
"Mg": 2,
"Co": 1
} | SrLaMg2Co | ABCD2 | Co-La-Mg-Sr | 140.883852 | 3.937528 | 28.17677 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.31936076,
0,
0
],
[
0,
5.31936076,
0
],
[
0,
0,
4.97900229
]
],
"pbc": [
true,
... | -16.598407 | [
[
-0.46012809,
-0.14316982,
0.04724524
],
[
0.51149772,
0.24255861,
0.45345522
],
[
0.08288673,
0.76911948,
-0.1753402
],
[
0.47306739,
-0.26562768,
0.04041526
],
[
-0.60732375,
-0.60288059,
-0.36577552
]
] | [
-0.095267422,
-0.344193295,
0.056615405,
-0.344193415,
-0.583704723,
-0.146171827,
0.056615257,
-0.146173074,
-0.731662125
] | matpes-custom_67510f51969bff2ecc00185e | null | PBE | null | null | [
0.4841978617,
0.7253180222,
0.7931955435,
0.5440443117,
0.9306443328
] | null | null | [
0.127565,
-0.039714,
0.084574,
0.088567,
-0.260992
] | {
"partial_charges": [
0.361498,
0.397992,
0.198368,
0.178314,
-1.136173
],
"bond_order_sums": [
1.991518,
4.344387,
2.188752,
2.162966,
4.800671
],
"spin_moments": [
-0.000011,
-0.000065,
-0.000014,
-0.000051,
0.001444
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Be",
"Ca",
"W"
] | 3 | {
"Ca": 1,
"Be": 1,
"W": 2
} | {
"Ca": 1,
"Be": 1,
"W": 2
} | CaBeW2 | ABC2 | Be-Ca-W | 67.023866 | 10.325623 | 16.755967 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.63792006,
-0.01557836,
-0.0091257
],
[
9.21967308,
2.80844691,
-0.0091257
],
[
9.21967308,
1.36546243,
... | -27.982168 | [
[
0.06620656,
-0.20948245,
0.01640281
],
[
-0.55789614,
-0.00087459,
0.29399965
],
[
0.88218619,
0.15286317,
0.33394049
],
[
-0.39049661,
0.05749387,
-0.64434295
]
] | [
-2.853045669,
-1.359455991,
-1.990296916,
-1.359453699,
0.537536364,
-0.58059054,
-1.990293489,
-0.580589944,
1.154673055
] | matpes-custom_67510f51969bff2ecc00185f | null | PBE | null | null | [
0.2203071892,
0.6306224402,
0.9555814321,
0.7556262202
] | null | null | [
-0.114903,
0.046125,
0.026713,
0.042065
] | {
"partial_charges": [
0.449904,
0.312313,
-0.39298,
-0.369237
],
"bond_order_sums": [
2.458693,
2.35642,
5.513771,
5.459954
],
"spin_moments": [
0.001018,
-0.000237,
-0.000255,
-0.00023
],
"dipoles": [
[
-0.001109,
0.001905,
-0.000105
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"In",
"La",
"Pm"
] | 3 | {
"La": 2,
"Pm": 2,
"In": 1
} | {
"La": 2,
"Pm": 2,
"In": 1
} | La2Pm2In | AB2C2 | In-La-Pm | 167.64955 | 6.761319 | 33.52991 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.67611731,
0,
0
],
[
-2.83805866,
6.07662965,
-1.39126756
],
[
0,
-3.75720774,
5.7208089
]
]... | -22.17817 | [
[
0.87663781,
-0.69970207,
0.6303917
],
[
0.64573469,
0.88551822,
-0.68404216
],
[
-0.13582482,
-0.4796492,
0.49005789
],
[
-0.08126934,
0.14794877,
-0.29704543
],
[
-1.30527833,
0.14588429,
-0.139362
]
] | [
-1.437215475,
-0.093729152,
-0.061463949,
-0.093729135,
0.052045002,
-0.506705469,
-0.061463936,
-0.506705469,
-1.332662161
] | matpes-custom_67510f51969bff2ecc001860 | null | PBE | null | null | [
1.2866508975,
1.29190924,
0.6990482618,
0.3416570381,
1.3207783735
] | null | null | [
0.115533,
0.128189,
0.062806,
0.078526,
-0.385053
] | {
"partial_charges": [
0.294408,
0.329616,
0.095228,
0.119167,
-0.83842
],
"bond_order_sums": [
3.121734,
3.068252,
3.181524,
3.149993,
3.447703
],
"spin_moments": [
0.001067,
0.00091,
0.000064,
0.000008,
0.000176
],
"dipoles": [
[
-0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.