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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10 | [
"Cu",
"Mo",
"N"
] | 3 | {
"Cu": 4,
"Mo": 4,
"N": 2
} | {
"Cu": 2,
"Mo": 2,
"N": 1
} | Cu2Mo2N | AB2C2 | Cu-Mo-N | 135.361676 | 8.169582 | 13.536168 | {
"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": [
[
5.49081878,
0,
0
],
[
0,
5.49081878,
0
],
[
0,
0,
4.48974322
]
],
"pbc": [
true,
... | -73.737173 | [
[
-0.25199813,
-0.27329476,
0.21896408
],
[
-0.0557294,
-0.1708027,
-0.07334353
],
[
-0.20857008,
-0.58103351,
0.18970992
],
[
0.25189208,
-0.11249557,
0.26288539
],
[
0.11964241,
0.15317968,
-0.03763746
],
[
0.23072059,
0.63259... | [
1.227138913,
-0.944715095,
-0.348924277,
-0.944714627,
2.296593498,
-0.083931374,
-0.348926395,
-0.083929774,
-2.293480449
] | matpes-custom_67510f51969bff2ecc0019fb | null | PBE | null | null | [
0.4314375409,
0.1940582432,
0.6458260383,
0.3810690246,
0.1979770164,
1.0253401334,
0.4166554129,
1.3780010091,
0.8296207286,
0.9045984532
] | null | null | [
0.065125,
0.045195,
0.024359,
0.051591,
0.425546,
0.433611,
0.429778,
0.423921,
-0.932603,
-0.966523
] | {
"partial_charges": [
-0.014923,
-0.100795,
-0.171481,
-0.073421,
0.365386,
0.399042,
0.377491,
0.371424,
-0.573172,
-0.579552
],
"bond_order_sums": [
2.887552,
2.841219,
2.978316,
2.895909,
5.043615,
4.943194,
4.861511,
4.989369,
3.5128... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Sm",
"Tl",
"Tm"
] | 3 | {
"Sm": 16,
"Tm": 8,
"Tl": 32
} | {
"Sm": 2,
"Tm": 1,
"Tl": 4
} | Sm2TmTl4 | AB2C4 | Sm-Tl-Tm | 1,722.314573 | 9.928151 | 30.755617 | {
"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": [
[
12.24377352,
-0.55706202,
-4.64889848
],
[
-6.26380708,
10.8717916,
-3.79491966
],
[
-0.32095298,
0.55706204,
... | -186.879741 | [
[
-1.0134655,
0.59057904,
-1.09643266
],
[
1.61748936,
-2.67803271,
0.81896487
],
[
-0.53731611,
1.04090759,
0.12105036
],
[
-0.92834391,
0.92033812,
-0.92049046
],
[
0.57373842,
0.75626011,
0.06849653
],
[
0.78540535,
0.6391906... | [
-1.998957419,
-0.031487001,
-0.362904496,
-0.031487108,
-2.434825829,
0.312609675,
-0.362904352,
0.312609638,
-2.816953507
] | matpes-custom_67510f51969bff2ecc0019fc | null | PBE | null | null | [
1.605633987,
3.2340121342,
1.1776461279,
1.5987955959,
0.9517336304,
1.7161781998,
1.7587713139,
1.3252536754,
1.6309984445,
0.6074516618,
0.6293947016,
1.3373951485,
0.8179114602,
1.2946266353,
2.798249009,
0.5990315411,
2.3018532535,
0.1754164897,
0.7976816855,
0.9269689873,
... | null | null | [
0.395991,
0.450693,
0.345118,
0.308255,
0.339339,
0.398678,
0.383204,
0.386923,
0.346724,
0.310403,
0.355162,
0.37729,
0.352383,
0.383498,
0.415906,
0.337244,
0.462683,
0.385111,
0.40246,
0.438146,
0.372858,
0.504774,
0.446395,
0.432696,
-0.330715,
-0.401025,
-0.3... | {
"partial_charges": [
1.096763,
1.157848,
1.010791,
0.926626,
1.035822,
1.067076,
1.057166,
1.104032,
1.015448,
0.987052,
1.059279,
1.033083,
1.040355,
1.096628,
1.089929,
1.028269,
0.974732,
0.861902,
0.885356,
0.989706,
0.854115,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"Au",
"Cu",
"Pd"
] | 3 | {
"Cu": 6,
"Pd": 2,
"Au": 3
} | {
"Cu": 6,
"Pd": 2,
"Au": 3
} | Cu6Pd2Au3 | A2B3C6 | Au-Cu-Pd | 157.537638 | 12.49076 | 14.321603 | {
"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": [
[
4.7888412,
-0.51169598,
-0.1020482
],
[
-0.55555629,
2.76376635,
0.48991921
],
[
-1.60293242,
0.49240663,
... | -43.329299 | [
[
-0.08417231,
0.17803719,
-0.37328828
],
[
0.36969801,
-0.09716751,
0.14687399
],
[
-0.07289804,
0.13700962,
-0.34824688
],
[
-0.49455862,
-0.0743811,
0.2020046
],
[
0.3556058,
-0.34360475,
0.13420218
],
[
-0.65879856,
-0.19277... | [
-0.363592471,
-0.215305439,
0.300018532,
-0.215305091,
0.671018762,
0.239909829,
0.300019203,
0.239910019,
0.395166549
] | matpes-custom_67510f51969bff2ecc0019fd | null | PBE | null | null | [
0.4220501851,
0.4094998322,
0.3812632288,
0.5393761536,
0.5123767504,
0.731573445,
0.6913611844,
0.1551874117,
0.5342189399,
0.2777880664,
0.3155736417
] | null | null | [
-0.019975,
-0.021203,
-0.026199,
-0.018774,
-0.009066,
-0.009407,
0.100947,
0.102014,
-0.009259,
-0.042877,
-0.0462
] | {
"partial_charges": [
0.065114,
0.021732,
0.051037,
0.023405,
0.08814,
0.087837,
0.033571,
0.035204,
-0.109183,
-0.146169,
-0.150688
],
"bond_order_sums": [
3.010239,
3.019547,
2.96368,
2.916177,
2.892942,
2.898009,
3.291245,
3.292513,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"K",
"N",
"Ru"
] | 3 | {
"K": 2,
"Ru": 4,
"N": 2
} | {
"K": 1,
"Ru": 2,
"N": 1
} | KRu2N | ABC2 | K-N-Ru | 164.092547 | 5.165918 | 20.511568 | {
"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": [
[
6.140966,
0,
0
],
[
0,
6.140966,
0
],
[
3.070483,
3.070483,
4.35126437
]
],
"pbc": [
... | -50.625701 | [
[
0.10065541,
-0.03202085,
0.25759578
],
[
-0.28991357,
-0.06423345,
-0.11102743
],
[
-1.08588454,
-1.17860808,
0.58397859
],
[
-0.21992057,
1.14632424,
0.2398203
],
[
1.80335837,
0.48866895,
1.08955695
],
[
-0.77660987,
0.15537... | [
-0.328323607,
0.954828028,
-0.239060285,
0.95482879,
1.279703376,
-2.088030728,
-0.23905891,
-2.088031102,
0.693171908
] | matpes-custom_67510f51969bff2ecc0019fe | null | PBE | null | null | [
0.2784105463,
0.3170219304,
1.7056650416,
1.1916115544,
2.1628761177,
0.8398823082,
1.0069391889,
1.2984495812
] | null | null | [
0.251908,
0.248793,
0.31044,
0.387939,
0.354922,
0.363293,
-0.957565,
-0.95973
] | {
"partial_charges": [
0.571759,
0.566344,
-0.083081,
-0.033828,
-0.056389,
-0.047479,
-0.457294,
-0.460032
],
"bond_order_sums": [
1.04585,
1.061202,
3.816591,
4.211765,
4.013392,
4.045491,
4.251857,
4.262564
],
"spin_moments": [
-0.005264,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Ge",
"Ni",
"Rb",
"Tc"
] | 4 | {
"Rb": 1,
"Tc": 1,
"Ni": 2,
"Ge": 1
} | {
"Rb": 1,
"Tc": 1,
"Ni": 2,
"Ge": 1
} | RbTcNi2Ge | ABCD2 | Ge-Ni-Rb-Tc | 102.449554 | 6.053734 | 20.489911 | {
"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": [
[
4.61903378,
0,
0
],
[
0,
4.80184121,
0
],
[
0,
0,
4.61903378
]
],
"pbc": [
true,
... | -22.106335 | [
[
0.11468741,
0.00177161,
0.04082619
],
[
0.00436594,
-0.28628836,
-0.02918038
],
[
0.00849507,
0.00871443,
0.04127043
],
[
0.43655565,
0.01161715,
-0.01398283
],
[
-0.56410407,
0.26418518,
-0.03893341
]
] | [
0.608382609,
-0.016115928,
0.032354963,
-0.016115868,
0.998931895,
0.014295347,
0.032356445,
0.014295158,
0.777319409
] | matpes-custom_67510f51969bff2ecc0019ff | null | PBE | null | null | [
0.1217502296,
0.2878047621,
0.0430273854,
0.4369339919,
0.6241177946
] | null | null | [
0.345526,
0.135717,
0.104164,
0.105054,
-0.69046
] | {
"partial_charges": [
0.668409,
-0.103878,
-0.120413,
-0.120578,
-0.32354
],
"bond_order_sums": [
1.562409,
3.839367,
2.886229,
2.89055,
5.517979
],
"spin_moments": [
-0.035156,
-1.96096,
0.102266,
0.101867,
0.039833
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"Ge",
"Ru",
"Ta"
] | 3 | {
"Ta": 18,
"Ge": 9,
"Ru": 27
} | {
"Ta": 2,
"Ge": 1,
"Ru": 3
} | Ta2GeRu3 | AB2C3 | Ge-Ru-Ta | 833.449452 | 13.228758 | 15.434249 | {
"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": [
[
9.50097969,
0,
0
],
[
0,
9.50097969,
0
],
[
0,
0,
9.23299257
]
],
"pbc": [
true,
... | -505.368352 | [
[
-0.04118802,
0.31798484,
0.36388889
],
[
-0.08893672,
0.01796884,
-2.2384728
],
[
-3.09177792,
-0.94321711,
-0.99551623
],
[
1.17735608,
-1.01824221,
1.40951011
],
[
-0.55447715,
-4.0889019,
1.46814571
],
[
-1.80865263,
0.0221... | [
-12.412383576,
-0.507388848,
0.398959047,
-0.507387899,
-9.612375455,
1.67914229,
0.398960487,
1.679142379,
-8.365486843
] | matpes-custom_67510f51969bff2ecc001a00 | null | PBE | null | null | [
0.4850009647,
2.2403109373,
3.3822776035,
2.099929353,
4.3797277865,
1.8091686844,
2.7302902503,
3.0079676873,
2.6799586448,
0.7102121071,
2.6179947274,
1.93215925,
1.2812622345,
2.4174777889,
2.2514865879,
1.6175998372,
1.459329141,
2.8013229547,
1.2757891262,
1.3747118364,
... | null | null | [
0.02376,
0.028975,
-0.004935,
0.014141,
0.020958,
0.031233,
0.020401,
0.033998,
-0.031954,
0.05216,
0.021141,
0.003698,
0.070207,
0.017953,
0.037546,
0.023626,
0.096933,
0.015927,
-0.558561,
-0.494919,
-0.406483,
-0.523539,
-0.384094,
-0.340044,
-0.401655,
-0.382699... | {
"partial_charges": [
0.441428,
0.447136,
0.414188,
0.4146,
0.44701,
0.415178,
0.456135,
0.315891,
0.417775,
0.340218,
0.451054,
0.477729,
0.29665,
0.388473,
0.469529,
0.447697,
0.398161,
0.450191,
0.154857,
0.16623,
0.142603,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"F",
"Ge",
"Mg",
"Na"
] | 4 | {
"Na": 12,
"Mg": 24,
"Ge": 12,
"F": 12
} | {
"Na": 1,
"Mg": 2,
"Ge": 1,
"F": 1
} | NaMg2GeF | ABCD2 | F-Ge-Mg-Na | 1,508.702041 | 2.155999 | 25.145034 | {
"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": [
[
10.6151273,
0,
0
],
[
0,
13.38915177,
0
],
[
0,
0,
10.6151273
]
],
"pbc": [
true,
... | -146.958475 | [
[
0.1142967,
-0.17116727,
0.18176427
],
[
0.46905124,
-0.56080941,
-0.38312561
],
[
-0.03507388,
0.16099237,
-0.16335518
],
[
-0.30327375,
-0.63261445,
0.38462438
],
[
0.49246328,
0.81528912,
0.19141622
],
[
-1.03954866,
-1.3535... | [
-0.107174649,
-0.012382402,
0.122732441,
-0.012382833,
-1.627802465,
-0.23834463,
0.122732147,
-0.238343465,
-1.00494978
] | matpes-custom_67510f51969bff2ecc001a01 | null | PBE | null | null | [
0.2745910046,
0.825409894,
0.2320207643,
0.8000699491,
0.9715228256,
1.7789230498,
0.3938441836,
1.1970410419,
0.3644786428,
0.3259309892,
0.7364394441,
0.5182655185,
0.6531484574,
1.1177527186,
1.7828246039,
1.6302593912,
1.0341971895,
0.832131116,
1.7474843801,
0.785856394,
... | null | null | [
0.223137,
0.200692,
0.191667,
0.186984,
0.171076,
0.23538,
0.186964,
0.1647,
0.168746,
0.188037,
0.17487,
0.206315,
0.185354,
0.216308,
0.142347,
0.172028,
0.214289,
0.188179,
0.181595,
0.280207,
0.167905,
0.1899,
0.164024,
0.222275,
0.255256,
0.224433,
0.181731,
... | {
"partial_charges": [
0.412241,
0.301884,
0.349356,
0.32581,
0.265425,
0.279617,
0.35572,
0.218445,
0.299447,
0.335296,
0.29404,
0.369169,
0.199478,
0.357796,
0.293022,
0.342945,
0.365229,
0.333606,
0.304319,
0.519065,
0.276146,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"F",
"Hg",
"Pt"
] | 3 | {
"Hg": 1,
"Pt": 1,
"F": 6
} | {
"Hg": 1,
"Pt": 1,
"F": 6
} | HgPtF6 | ABC6 | F-Hg-Pt | 122.569322 | 6.904808 | 15.321165 | {
"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": [
[
5.10840479,
0,
0
],
[
0,
4.55841207,
-2.63180011
],
[
0,
0,
5.26360023
]
],
"pbc": [
... | -27.826247 | [
[
0.19869271,
-0.46095232,
0.39003544
],
[
2.39954816,
-0.99874257,
-1.35606739
],
[
-0.27799135,
0.45379997,
0.02764374
],
[
-0.17162169,
0.58963623,
-0.24074648
],
[
0.5124377,
0.53942274,
1.32132499
],
[
-0.74340766,
0.405192... | [
-1.402690112,
-1.622691858,
-0.571179389,
-1.622662385,
-1.537316903,
1.178115872,
-0.571262021,
1.178171309,
-2.423354949
] | matpes-custom_67510f51969bff2ecc001a02 | null | PBE | null | null | [
0.6356756081,
2.9315928878,
0.5328956556,
0.65960879,
1.5164000191,
0.8503499044,
1.4689483946,
0.7701456993
] | null | null | [
0.735347,
1.031124,
-0.2845,
-0.302532,
-0.293787,
-0.302922,
-0.295528,
-0.287202
] | {
"partial_charges": [
1.107637,
1.558499,
-0.436117,
-0.459907,
-0.430204,
-0.465204,
-0.440271,
-0.434432
],
"bond_order_sums": [
1.970106,
3.97764,
1.246547,
1.210799,
1.209131,
1.161016,
1.205934,
1.195515
],
"spin_moments": [
0.000083,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"F",
"N",
"Pb"
] | 3 | {
"Pb": 2,
"N": 2,
"F": 4
} | {
"Pb": 1,
"N": 1,
"F": 2
} | PbNF2 | ABC2 | F-N-Pb | 156.03432 | 5.51696 | 19.50429 | {
"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": [
[
3.97754276,
-0.0002093,
0.00062519
],
[
0.00055907,
6.44113265,
-1.00412496
],
[
-0.00093533,
-0.47688276,
... | -33.939356 | [
[
0.03375086,
0.72274904,
-0.57511575
],
[
-0.0864539,
-1.16867927,
0.46976395
],
[
-0.05886761,
0.19737753,
0.08033642
],
[
0.19431482,
-0.15719567,
0.21152108
],
[
0.16398037,
0.22256795,
0.10425976
],
[
0.05844881,
-0.2644330... | [
0.434645214,
0.32438118,
0.269411099,
0.324381205,
-1.875062331,
-1.847547779,
0.269411154,
-1.847548175,
0.435447038
] | matpes-custom_67510f51969bff2ecc001a03 | null | PBE | null | null | [
0.9242637185,
1.262522745,
0.2210819424,
0.3274292217,
0.2954592217,
0.3075105983,
0.3431256528,
0.3275222428
] | null | null | [
0.595648,
0.61546,
0.037404,
0.012146,
-0.307462,
-0.333878,
-0.306962,
-0.312354
] | {
"partial_charges": [
1.184807,
1.189536,
-0.041772,
-0.042975,
-0.564083,
-0.593394,
-0.566311,
-0.565807
],
"bond_order_sums": [
2.08581,
2.020416,
0.579087,
0.620275,
1.069782,
0.974737,
1.064152,
1.039672
],
"spin_moments": [
0.10135,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Co",
"Rh",
"Ti",
"Zr"
] | 4 | {
"Zr": 12,
"Ti": 30,
"Co": 12,
"Rh": 6
} | {
"Zr": 2,
"Ti": 5,
"Co": 2,
"Rh": 1
} | Zr2Ti5Co2Rh | AB2C2D5 | Co-Rh-Ti-Zr | 992.978516 | 6.447194 | 16.549642 | {
"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": [
[
9.22458729,
0,
0
],
[
0,
10.37519944,
0
],
[
0,
0,
10.37519944
]
],
"pbc": [
true,
... | -473.469207 | [
[
-0.86943942,
1.04024457,
0.87359723
],
[
0.54967228,
-1.36787068,
-0.59760241
],
[
-0.68532181,
-0.7334841,
-0.44454506
],
[
-0.5231167,
0.4938699,
1.7528539
],
[
0.72646233,
-0.09586453,
1.17043579
],
[
0.73257339,
0.8546326,... | [
-6.048565673,
-0.833586435,
0.043182292,
-0.833585857,
-4.705076959,
0.00728527,
0.043182216,
0.007285114,
-2.446944377
] | matpes-custom_67510f51969bff2ecc001a04 | null | PBE | null | null | [
1.6128254062,
1.5907037603,
1.0978548258,
1.8947441396,
1.3808900983,
1.5003869501,
0.9945306379,
2.3474354606,
1.4607808194,
2.2024671452,
1.6720335592,
1.4122831947,
0.8031853205,
1.1852978773,
0.9545671459,
1.0561087552,
0.7664999072,
1.0876624193,
0.298054127,
0.964327061,
... | null | null | [
0.067562,
0.029591,
0.056117,
0.044171,
0.052988,
0.066251,
0.046144,
0.078108,
0.015432,
0.071429,
0.092503,
0.062952,
0.151116,
0.145159,
0.149739,
0.148211,
0.150873,
0.138673,
0.154906,
0.141108,
0.116059,
0.118283,
0.126491,
0.131241,
0.152859,
0.141471,
0.13... | {
"partial_charges": [
0.07511,
-0.010245,
0.089759,
-0.04282,
-0.031041,
0.066157,
-0.068247,
0.166944,
-0.083736,
0.055335,
0.157214,
-0.01253,
0.628166,
0.720466,
0.607718,
0.649303,
0.693747,
0.680941,
0.558525,
0.624552,
0.609134... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
20 | [
"Fe",
"Ir",
"Rh",
"V"
] | 4 | {
"V": 10,
"Fe": 2,
"Ir": 4,
"Rh": 4
} | {
"V": 5,
"Fe": 1,
"Ir": 2,
"Rh": 2
} | V5Fe(IrRh)2 | AB2C2D5 | Fe-Ir-Rh-V | 290.736488 | 10.289795 | 14.536824 | {
"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": [
[
2.74485702,
0,
0
],
[
0,
10.29176608,
0
],
[
0,
0,
10.29176608
]
],
"pbc": [
true,
... | -170.465161 | [
[
0.18010989,
-0.10136936,
-0.02504668
],
[
-0.44364025,
-0.51067743,
-0.07885225
],
[
-0.68128053,
-1.86135263,
1.74376607
],
[
0.14406169,
0.81409115,
-1.38305222
],
[
-0.28624733,
-0.89421916,
0.76481676
],
[
-0.16724206,
-0.... | [
-3.636432855,
-0.590487497,
0.012836503,
-0.590487805,
-3.341470977,
-0.043793714,
0.012837324,
-0.043792579,
-1.845846123
] | matpes-custom_67510f51969bff2ecc001a05 | null | PBE | null | null | [
0.2081889906,
0.6810475653,
2.6399804697,
1.61131363,
1.2109955064,
0.3523236456,
3.0814498916,
0.5063597121,
2.3306810227,
0.4525314447,
0.5481020304,
1.0739994767,
0.5791021248,
1.6410013252,
0.4252696424,
3.233057074,
2.6947322756,
0.2228139289,
0.7264877879,
0.6377886691
] | null | null | [
0.183971,
0.169975,
0.158002,
0.168571,
0.168567,
0.184282,
0.16179,
0.168982,
0.145398,
0.14573,
-0.326991,
-0.331047,
-0.100487,
-0.130469,
-0.130708,
-0.112888,
-0.132153,
-0.126609,
-0.126842,
-0.137074
] | {
"partial_charges": [
0.681775,
0.66905,
0.795281,
0.725098,
0.622582,
0.632752,
0.732738,
0.655057,
0.849362,
0.788392,
-1.072401,
-1.076217,
-0.605008,
-0.751747,
-0.699931,
-0.688223,
-0.571521,
-0.532555,
-0.582305,
-0.572177
],
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
7 | [
"La",
"Li",
"Zn"
] | 3 | {
"Li": 1,
"La": 4,
"Zn": 2
} | {
"Li": 1,
"La": 4,
"Zn": 2
} | Li(La2Zn)2 | AB2C4 | La-Li-Zn | 205.213146 | 5.610684 | 29.316164 | {
"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": [
[
5.04196402,
9.6e-7,
1.57522731
],
[
2.27491399,
4.49957364,
1.57522731
],
[
-0.05198594,
-0.03196878,
9... | -23.834653 | [
[
0.10381552,
-0.0237129,
-0.41244295
],
[
0.61102556,
-0.57846281,
0.58668363
],
[
0.13075659,
-0.29397264,
0.018414
],
[
-0.21270692,
0.16705897,
-0.11649205
],
[
-0.54880568,
-0.16264282,
0.3054117
],
[
0.24331774,
0.20949301... | [
-0.384750349,
0.756315026,
-0.33236971,
0.756314961,
-1.480437901,
-0.137337134,
-0.332369509,
-0.137337209,
0.170459919
] | matpes-custom_67510f51969bff2ecc001a06 | null | PBE | null | null | [
0.4259684857,
1.0257529621,
0.3222673956,
0.2944882527,
0.6487809089,
0.3444150418,
0.9104276879
] | null | null | [
-0.041565,
0.012632,
0.009201,
0.047254,
0.04517,
-0.039194,
-0.033498
] | {
"partial_charges": [
0.28715,
0.366387,
0.360068,
0.434172,
0.444581,
-0.949678,
-0.94268
],
"bond_order_sums": [
0.94353,
3.367896,
3.343719,
3.231824,
3.282451,
3.282247,
3.218845
],
"spin_moments": [
0.001189,
0.019858,
0.017806,
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
} |
72 | [
"Br",
"Re",
"Rh"
] | 3 | {
"Re": 18,
"Rh": 36,
"Br": 18
} | {
"Re": 1,
"Rh": 2,
"Br": 1
} | ReRh2Br | ABC2 | Br-Re-Rh | 1,275.55179 | 11.058437 | 17.715997 | {
"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": [
[
10.55251854,
0,
0
],
[
0,
8.53324629,
-0.0580473
],
[
0,
0.0986949,
14.1646911
]
],
"pbc"... | -475.534369 | [
[
-0.49458962,
-0.65599333,
1.3219381
],
[
0.05764554,
0.97915729,
-1.71718774
],
[
-1.78555282,
0.79754573,
-1.81951881
],
[
-1.56344197,
0.1508303,
-0.4400953
],
[
-2.04919217,
-0.61962749,
0.1783256
],
[
-2.88870632,
0.384712... | [
-2.806554562,
-0.148843475,
0.472840883,
-0.148843607,
-6.155133334,
0.286930978,
0.472841114,
0.286930919,
-9.043233839
] | matpes-custom_67510f51969bff2ecc001a07 | null | PBE | null | null | [
1.5564274739,
1.9775757233,
2.6711283691,
1.6311911127,
2.1482380677,
3.0589495774,
2.0235203297,
4.570786463,
3.0168469547,
1.3950587801,
3.9424833788,
1.1535121705,
1.0597644138,
0.5835705042,
0.8744060114,
1.5787315232,
0.3919539627,
3.8674342943,
1.3643541615,
0.4581137825,... | null | null | [
-0.068779,
-0.028104,
-0.042517,
-0.062018,
-0.037298,
-0.030339,
-0.032506,
-0.064715,
-0.040409,
-0.052093,
-0.062785,
-0.057757,
-0.054071,
-0.044617,
-0.041413,
-0.046887,
-0.037474,
-0.055646,
0.040719,
0.079617,
0.083677,
0.049875,
0.079946,
0.050745,
0.094738,
... | {
"partial_charges": [
-0.159965,
-0.100365,
-0.115531,
-0.132431,
-0.131874,
-0.059354,
-0.097518,
-0.087256,
-0.07822,
-0.103047,
-0.123512,
-0.129051,
-0.164011,
-0.131288,
-0.116594,
-0.123521,
-0.099856,
-0.090509,
0.073907,
0.075427... | {
"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",
"Be",
"Mn"
] | 3 | {
"Mn": 1,
"Be": 3,
"Au": 1
} | {
"Mn": 1,
"Be": 3,
"Au": 1
} | MnBe3Au | ABC3 | Au-Be-Mn | 79.307114 | 5.840494 | 15.861423 | {
"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": [
[
4.29639347,
0,
0
],
[
0,
4.29639347,
0
],
[
0,
0,
4.29639347
]
],
"pbc": [
true,
... | -20.475424 | [
[
-0.12514685,
-0.95637222,
0.72301114
],
[
0.07118326,
0.99045358,
-0.14603052
],
[
-0.11616222,
-0.406196,
2.49205333
],
[
-0.11483891,
0.74042124,
-0.83567364
],
[
0.28496472,
-0.3683066,
-2.23336032
]
] | [
16.597083671,
0.018938703,
0.187143473,
0.018937963,
6.445303853,
4.151371555,
0.187146335,
4.151370754,
-1.119913454
] | matpes-custom_67510f51969bff2ecc001a08 | null | PBE | null | null | [
1.2054271715,
1.0036883298,
2.527611254,
1.1223912065,
2.2813927681
] | null | null | [
-0.058314,
0.016473,
-0.009895,
0.048814,
0.002921
] | {
"partial_charges": [
-0.041005,
0.113008,
0.164847,
0.124964,
-0.361814
],
"bond_order_sums": [
2.735014,
2.438199,
2.640712,
2.368469,
3.692233
],
"spin_moments": [
3.886281,
-0.088974,
-0.069081,
-0.114738,
-0.106484
],
"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 | [
"Ac",
"Ge",
"P",
"Pm"
] | 4 | {
"Ac": 18,
"Pm": 18,
"Ge": 18,
"P": 18
} | {
"Ac": 1,
"Pm": 1,
"Ge": 1,
"P": 1
} | AcPmGeP | ABCD | Ac-Ge-P-Pm | 1,875.469664 | 7.579944 | 26.04819 | {
"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": [
[
15.84548124,
0,
0
],
[
5.28182708,
9.14839286,
0
],
[
7.92274062,
4.57419642,
12.93778125
]
]... | -372.372719 | [
[
-1.18580212,
2.09189962,
0.34761307
],
[
0.46939477,
-0.39459966,
0.58168886
],
[
0.38321498,
-1.16324156,
1.37783148
],
[
1.81466644,
-0.66738366,
-1.61242689
],
[
2.02958798,
1.62672931,
-0.80980534
],
[
-0.11205732,
1.50022... | [
-4.316342829,
-0.149789049,
0.665735233,
-0.149788838,
-5.996112557,
-1.019460427,
0.6657354,
-1.019460834,
-5.77129228
] | matpes-custom_67510f51969bff2ecc001a09 | null | PBE | null | null | [
2.429610161,
0.8452232082,
1.8434761282,
2.5176051544,
2.7241990209,
2.1317958926,
0.9094714434,
0.1877887174,
0.7189896857,
1.2347939061,
2.0255545305,
0.8157537128,
2.2300562973,
0.2526145359,
1.2023415253,
1.8555613061,
2.0670103609,
0.9361437799,
1.1767466126,
1.9065756359,... | null | null | [
0.630191,
0.639799,
0.650363,
0.606655,
0.508665,
0.658834,
0.614618,
0.585683,
0.595364,
0.628527,
0.712799,
0.691374,
0.543216,
0.568653,
0.539566,
0.580311,
0.572664,
0.614553,
0.616653,
0.728958,
0.64155,
0.640716,
0.70606,
0.771904,
0.675143,
0.587395,
0.7131... | {
"partial_charges": [
1.266483,
1.319339,
1.301576,
1.269474,
1.09796,
1.213687,
1.315204,
1.249281,
1.174699,
1.251734,
1.326074,
1.348208,
1.23616,
1.167499,
1.158766,
1.220448,
1.126521,
1.126531,
1.151272,
1.188219,
1.123137,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Al",
"B",
"Co"
] | 3 | {
"Al": 4,
"Co": 2,
"B": 2
} | {
"Al": 2,
"Co": 1,
"B": 1
} | Al2CoB | ABC2 | Al-B-Co | 110.881363 | 3.705235 | 13.86017 | {
"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": [
[
7.57801599,
0,
0
],
[
0,
7.57801599,
0
],
[
3.789008,
3.789008,
1.93084549
]
],
"pbc": [
... | -40.653679 | [
[
-0.24574118,
0.47294214,
-0.0877591
],
[
-0.68614614,
-0.28983516,
0.04017377
],
[
0.83364132,
0.47654187,
0.00676586
],
[
0.16088877,
-0.19777225,
-0.02698228
],
[
0.16608966,
-0.04967349,
0.61015454
],
[
-0.19050417,
0.30525... | [
0.375077882,
0.105625747,
1.238301833,
0.105626023,
-0.63630441,
-0.371420346,
1.238303447,
-0.371418462,
-1.066677032
] | matpes-custom_67510f51969bff2ecc001a0a | null | PBE | null | null | [
0.5401524368,
0.7459322202,
0.9602581846,
0.2563729756,
0.6343041805,
1.4968641367,
1.719324115,
1.6069671365
] | null | null | [
0.076033,
0.066517,
0.036352,
0.085454,
0.540191,
0.576565,
-0.675052,
-0.706059
] | {
"partial_charges": [
0.590818,
0.729745,
0.611261,
0.643846,
-0.341588,
-0.378075,
-0.917073,
-0.938934
],
"bond_order_sums": [
2.996305,
3.125074,
3.088917,
3.067943,
4.257335,
4.394451,
4.588171,
4.673948
],
"spin_moments": [
0.002379,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Cl",
"In",
"Pb",
"Si"
] | 4 | {
"In": 12,
"Si": 12,
"Pb": 24,
"Cl": 12
} | {
"In": 1,
"Si": 1,
"Pb": 2,
"Cl": 1
} | InSiPb2Cl | ABCD2 | Cl-In-Pb-Si | 2,150.158193 | 5.493337 | 35.83597 | {
"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": [
[
12.00259786,
0,
0
],
[
0,
14.92519116,
0
],
[
0,
0,
12.00259786
]
],
"pbc": [
true,... | -177.848253 | [
[
0.13840135,
0.16945379,
-0.95178411
],
[
-1.85185561,
-1.97493604,
-1.51171601
],
[
-0.44483841,
-0.83580924,
0.34735077
],
[
-0.55915203,
-1.32418666,
0.16954534
],
[
1.40059953,
0.37954246,
-0.99971911
],
[
-0.23685454,
0.16... | [
-3.601882677,
1.192296145,
0.276901799,
1.192295534,
0.88453203,
-0.25283516,
0.276901711,
-0.25283514,
-2.65504603
] | matpes-custom_67510f51969bff2ecc001a0b | null | PBE | null | null | [
0.9766076554,
3.1008106774,
1.0085191392,
1.4473655121,
1.7621492052,
2.2673707984,
1.3825120399,
2.1980083935,
2.2129477667,
2.1773634918,
1.999362893,
2.0870847989,
0.6081240483,
2.0501651686,
0.5655257778,
0.79102015,
0.5954095148,
0.6691738729,
0.2228416663,
0.0977424867,
... | null | null | [
0.006517,
-0.005377,
0.000141,
0.017615,
0.011727,
0.026762,
-0.014779,
0.027036,
0.047439,
0.004751,
-0.001967,
-0.02644,
-0.098797,
-0.184103,
-0.232298,
-0.190406,
-0.194916,
-0.147677,
-0.117793,
-0.168132,
-0.231526,
-0.187532,
-0.10472,
-0.168025,
0.161792,
0.... | {
"partial_charges": [
-0.039891,
-0.125994,
-0.040029,
-0.092943,
-0.008948,
0.017478,
-0.088057,
-0.048041,
0.013992,
-0.06405,
-0.057718,
-0.063618,
-0.185101,
-0.225704,
-0.323962,
-0.244004,
-0.323208,
-0.231584,
-0.152296,
-0.289774... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Er",
"N",
"Ni"
] | 3 | {
"Er": 12,
"Ni": 4,
"N": 2
} | {
"Er": 6,
"Ni": 2,
"N": 1
} | Er6Ni2N | AB2C6 | Er-N-Ni | 396.854441 | 9.497813 | 22.047469 | {
"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": [
[
6.26633022,
0,
-0.04131017
],
[
0,
6.76440882,
0
],
[
0.24698087,
0,
9.36079181
]
],
"pbc... | -103.16675 | [
[
-0.30876253,
0.05515368,
0.21976234
],
[
0.17620522,
-0.21125058,
0.07379129
],
[
-0.45579331,
-0.77387521,
-0.1438554
],
[
0.47497054,
0.04577282,
0.22255481
],
[
0.07330982,
-0.15012708,
0.04951629
],
[
-0.12210817,
-0.38869... | [
-0.924150094,
-0.303014096,
-0.073677878,
-0.303013767,
-0.240731561,
-0.085722675,
-0.073679008,
-0.085722445,
0.00553337
] | matpes-custom_67510f51969bff2ecc001a0d | null | PBE | null | null | [
0.3829774333,
0.284816154,
0.9095739432,
0.5265195233,
0.1742536451,
0.432784412,
0.1198521602,
0.5322685885,
0.3772345118,
0.5361455671,
0.5022304082,
0.2889002711,
0.5778251497,
0.2879315327,
0.4521928772,
0.180281512,
1.4741923632,
0.8212538148
] | null | null | [
0.282053,
0.273685,
0.395832,
0.347595,
0.285959,
0.314308,
0.325975,
0.351407,
0.259194,
0.268952,
0.28302,
0.293034,
-0.260611,
-0.255939,
-0.270717,
-0.26315,
-1.312359,
-1.318237
] | {
"partial_charges": [
0.685991,
0.646245,
0.837048,
0.748146,
0.655963,
0.707023,
0.686242,
0.701957,
0.634439,
0.678135,
0.684061,
0.674344,
-1.457884,
-1.431646,
-1.469129,
-1.465901,
-1.253783,
-1.261248
],
"bond_order_sums": [
3.3903... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ca",
"Os",
"Zn"
] | 3 | {
"Ca": 12,
"Zn": 36,
"Os": 12
} | {
"Ca": 1,
"Zn": 3,
"Os": 1
} | CaZn3Os | ABC3 | Ca-Os-Zn | 1,340.660157 | 6.339665 | 22.344336 | {
"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": [
[
14.44886523,
0,
0
],
[
0,
9.63257682,
0
],
[
0,
0,
9.63257682
]
],
"pbc": [
true,
... | -188.810248 | [
[
0.00496393,
0.12084016,
-0.03215923
],
[
0.03681095,
-0.1074558,
0.07272548
],
[
0.19434867,
0.05367444,
-0.12612729
],
[
-0.14437616,
0.00483704,
0.43760135
],
[
-0.22130187,
0.12085826,
-0.08242554
],
[
0.22462382,
-0.375151... | [
-1.294122475,
-0.056877191,
-0.034262037,
-0.056877655,
-1.371010359,
-0.014751352,
-0.034262141,
-0.014751238,
-1.796296961
] | matpes-custom_67510f51969bff2ecc001a0e | null | PBE | null | null | [
0.12514472,
0.1348732384,
0.2378243981,
0.4608283998,
0.2652832568,
0.5434761514,
0.2656947875,
0.2900382746,
0.0811553872,
0.3749346936,
0.1441163227,
0.1772611889,
1.101358961,
1.8653401611,
1.0573152564,
1.9594315638,
1.7081517678,
0.5481455762,
0.743214634,
0.4454736176,
... | null | null | [
0.150488,
0.134819,
0.144662,
0.14622,
0.154629,
0.138807,
0.158788,
0.148925,
0.175639,
0.153561,
0.144852,
0.152635,
0.059433,
0.05453,
0.056574,
0.034839,
0.047086,
0.0602,
0.041496,
0.047322,
0.057289,
0.057859,
0.060377,
0.062758,
0.06517,
0.026882,
0.0718,
... | {
"partial_charges": [
1.093117,
1.086986,
1.095506,
1.092823,
1.0937,
1.087042,
1.085758,
1.080777,
1.076548,
1.087561,
1.084717,
1.087228,
-0.143368,
-0.116119,
-0.062605,
-0.183041,
-0.097635,
-0.119546,
-0.043775,
-0.077418,
-0.04... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Bi",
"Ce",
"Ni",
"Pd"
] | 4 | {
"Ce": 1,
"Ni": 1,
"Bi": 1,
"Pd": 1
} | {
"Ce": 1,
"Ni": 1,
"Bi": 1,
"Pd": 1
} | CeNiBiPd | ABCD | Bi-Ce-Ni-Pd | 81.664388 | 10.455787 | 20.416097 | {
"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": [
[
4.86985357,
0,
0
],
[
2.43492679,
4.21741691,
0
],
[
2.43492679,
1.40580564,
3.97621879
]
],
... | -22.14237 | [
[
0.06029883,
-1.0614118,
0.71246847
],
[
0.02792463,
-0.01104895,
-0.06143887
],
[
-0.160603,
0.86320263,
-0.3143187
],
[
0.07237953,
0.20925811,
-0.3367109
]
] | [
-1.521478663,
0.143974733,
-0.521113726,
0.143974546,
-3.578962608,
0.634869331,
-0.521113551,
0.634869344,
-1.759464919
] | matpes-custom_67510f51969bff2ecc001a0f | null | PBE | null | null | [
1.2797821216,
0.0683856637,
0.932581551,
0.4029912941
] | null | null | [
0.085285,
-0.067777,
-0.26512,
0.247613
] | {
"partial_charges": [
0.990665,
-0.516422,
-0.194979,
-0.279264
],
"bond_order_sums": [
3.485007,
3.02505,
4.028732,
3.124481
],
"spin_moments": [
0.180314,
-0.011487,
-0.00039,
-0.006551
],
"dipoles": [
[
0.002878,
-0.027023,
0.016995... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cu",
"Ga",
"Pa",
"Sc"
] | 4 | {
"Sc": 1,
"Pa": 1,
"Ga": 2,
"Cu": 2
} | {
"Sc": 1,
"Pa": 1,
"Ga": 2,
"Cu": 2
} | ScPa(GaCu)2 | ABC2D2 | Cu-Ga-Pa-Sc | 108.343654 | 8.315133 | 18.057276 | {
"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": [
[
4.27818518,
0,
0
],
[
-2.13909259,
3.70501705,
0
],
[
0,
0,
6.83523872
]
],
"pbc": [
... | -31.052307 | [
[
0.51194668,
-0.10150335,
0.13677492
],
[
-0.01793773,
-0.02346094,
-0.31818795
],
[
0.54740143,
0.15368025,
0.04485369
],
[
-0.04590462,
0.50158674,
0.03879449
],
[
-0.23153719,
-0.43354204,
-0.01385676
],
[
-0.76396856,
-0.09... | [
0.220996197,
-0.422132511,
-0.049375231,
-0.422132628,
-0.015856387,
-0.095488536,
-0.049374944,
-0.095488643,
0.429521787
] | matpes-custom_67510f51969bff2ecc001a10 | null | PBE | null | null | [
0.5395365715,
0.3195555498,
0.5703313057,
0.5051747265,
0.4916911435,
0.7781195073
] | null | null | [
0.25581,
0.487972,
-0.580558,
-0.601841,
0.218042,
0.220575
] | {
"partial_charges": [
1.000317,
0.965563,
-0.623852,
-0.625034,
-0.369913,
-0.34708
],
"bond_order_sums": [
2.454272,
4.19394,
3.9943,
4.027417,
3.413458,
3.387954
],
"spin_moments": [
-0.000053,
-0.000137,
0.000026,
0.000026,
0.000068,
... | {
"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",
"Hf",
"S"
] | 3 | {
"Hf": 12,
"Ag": 12,
"S": 36
} | {
"Hf": 1,
"Ag": 1,
"S": 3
} | HfAgS3 | ABC3 | Ag-Hf-S | 1,444.27141 | 5.278048 | 24.07119 | {
"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": [
[
14.81188884,
0,
0
],
[
0,
9.87459256,
0
],
[
0,
0,
9.87459256
]
],
"pbc": [
true,
... | -322.889825 | [
[
-0.30138909,
-0.77374917,
-0.38121622
],
[
0.45409904,
0.0191545,
-1.60586433
],
[
0.6392974,
1.31805471,
-1.91733243
],
[
-1.29658904,
0.16377374,
-0.5823656
],
[
-0.02235188,
1.0156251,
-2.18013938
],
[
0.04599537,
-1.043193... | [
0.683696102,
-0.368733375,
-0.194822635,
-0.368734112,
2.046422623,
0.909160039,
-0.194822317,
0.909159261,
-0.749682874
] | matpes-custom_67510f51969bff2ecc001a11 | null | PBE | null | null | [
0.9137006994,
1.6689437017,
2.4129096608,
1.4307741501,
2.4052030406,
1.1562461086,
1.5492954311,
1.4797728788,
1.2864754433,
1.9448585456,
2.1833171685,
2.6512071732,
1.7421726533,
0.3055386666,
0.7603009691,
0.5592485664,
1.5225843445,
3.1387362626,
1.5339358047,
1.5584327603... | null | null | [
0.772172,
0.769025,
0.87958,
0.810894,
0.784767,
0.762185,
0.778014,
0.772042,
0.756292,
0.733278,
0.77771,
0.775634,
0.484167,
0.313084,
0.386321,
0.339052,
0.357941,
0.43754,
0.395276,
0.374954,
0.318903,
0.375386,
0.38669,
0.405399,
-0.430487,
-0.289271,
-0.473... | {
"partial_charges": [
1.37329,
1.3853,
1.439299,
1.329517,
1.383267,
1.3106,
1.408279,
1.299095,
1.339494,
1.336577,
1.255166,
1.311249,
0.659659,
0.422641,
0.563365,
0.431351,
0.451461,
0.561425,
0.57714,
0.536406,
0.465621,
0.4... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"C",
"Te",
"Zr"
] | 3 | {
"Zr": 24,
"Te": 30,
"C": 6
} | {
"Zr": 4,
"Te": 5,
"C": 1
} | Zr4Te5C | AB4C5 | C-Te-Zr | 1,515.130635 | 6.673849 | 25.252177 | {
"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": [
[
11.11141188,
0,
0
],
[
0,
16.02152792,
-0.63984626
],
[
-1.85190198,
-1.47210402,
8.56971863
]
... | -391.139265 | [
[
-0.33627245,
-1.6437353,
0.56439803
],
[
-0.0204029,
-1.22093358,
-2.92858757
],
[
0.8002395,
1.0153127,
-0.47291264
],
[
-0.74504302,
0.20874415,
-0.30312744
],
[
0.9671106,
0.82344716,
0.69486475
],
[
0.67760849,
-0.3421221,... | [
-1.912867153,
-0.110584317,
0.426936675,
-0.110584811,
-1.444270257,
-0.903984384,
0.426936528,
-0.903984514,
-1.924177918
] | matpes-custom_67510f51969bff2ecc001a13 | null | PBE | null | null | [
1.7701666682,
3.1729671036,
1.3765498542,
0.8309930606,
1.4478277379,
1.129280601,
1.2776706072,
0.9893096569,
0.7563987969,
1.7909368632,
0.5013458036,
0.8651450669,
1.7932811751,
1.2667657834,
0.8825630933,
0.9899618732,
4.0464626061,
1.6919880544,
1.305980145,
0.7235599009,
... | null | null | [
0.44523,
0.432351,
0.447376,
0.507432,
0.4565,
0.487483,
0.400192,
0.465471,
0.434437,
0.41496,
0.488911,
0.481238,
0.461993,
0.522139,
0.504125,
0.517884,
0.50383,
0.551551,
0.451092,
0.440861,
0.463154,
0.528349,
0.406346,
0.512991,
-0.199602,
-0.281979,
-0.2452... | {
"partial_charges": [
0.733538,
0.854203,
0.752734,
1.004401,
0.751961,
0.944521,
0.643906,
0.840275,
0.697901,
0.75171,
0.854735,
0.91733,
0.811115,
1.01105,
0.874836,
1.02587,
0.87303,
1.015587,
0.731962,
0.823504,
0.786581,
0.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Cu",
"Si",
"Sr"
] | 3 | {
"Sr": 2,
"Cu": 6,
"Si": 2
} | {
"Sr": 1,
"Cu": 3,
"Si": 1
} | SrCu3Si | ABC3 | Cu-Si-Sr | 224.949616 | 4.522749 | 22.494962 | {
"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": [
[
4.5359698,
0,
0
],
[
0,
4.5359698,
0
],
[
-2.2679849,
-2.2679849,
10.93314097
]
],
"pbc":... | -35.775615 | [
[
-0.49133808,
-0.14927857,
-0.48913578
],
[
0.09395708,
-0.059827,
-0.01123746
],
[
-0.41759481,
-0.79325905,
-0.00762745
],
[
-0.93530184,
-0.71978956,
0.07529636
],
[
-0.68892291,
1.0933749,
-0.00121023
],
[
0.01723837,
-0.41... | [
0.451228356,
-0.155651676,
-0.890989252,
-0.155651903,
-3.097247135,
0.255138848,
-0.890989685,
0.255139317,
-1.098779213
] | matpes-custom_67510f51969bff2ecc001a15 | null | PBE | null | null | [
0.7091903916,
0.1119530407,
0.8964951331,
1.1826056335,
1.2923176516,
0.450184105,
0.7922535114,
0.5465603552,
1.5545964788,
0.5369058363
] | null | null | [
0.295845,
0.253818,
0.151627,
0.101251,
0.129157,
0.065127,
0.208867,
0.231936,
-0.767944,
-0.669684
] | {
"partial_charges": [
1.08464,
1.037488,
-0.174473,
-0.239216,
-0.18262,
-0.255232,
-0.088466,
-0.123775,
-0.522696,
-0.53565
],
"bond_order_sums": [
1.713988,
1.589936,
3.721684,
3.614908,
3.583897,
3.629356,
3.500716,
3.562329,
4.62342... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Li",
"Re",
"Tc"
] | 3 | {
"Li": 1,
"Re": 1,
"Tc": 1
} | {
"Li": 1,
"Re": 1,
"Tc": 1
} | LiReTc | ABC | Li-Re-Tc | 49.427705 | 9.781207 | 16.475902 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.119348,
0,
0
],
[
2.059674,
3.56746001,
0
],
[
2.059674,
1.18915334,
3.36343356
]
],
"p... | -22.273354 | [
[
-0.38573886,
0.03969262,
-0.13260685
],
[
1.63134175,
-0.49868367,
1.13703683
],
[
-1.24560289,
0.45899106,
-1.00442997
]
] | [
0.990393142,
0.679936454,
0.958855133,
0.679936555,
0.355694143,
-0.159427811,
0.958855653,
-0.159427957,
-1.669710809
] | matpes-custom_67510f51969bff2ecc001a16 | null | PBE | null | null | [
0.4098225822,
2.0500765988,
1.6646557955
] | null | null | [
-0.002036,
-0.115871,
0.117907
] | {
"partial_charges": [
0.744358,
-0.766737,
0.022379
],
"bond_order_sums": [
0.700305,
6.12945,
5.603408
],
"spin_moments": [
0.000063,
0.000317,
0.000444
],
"dipoles": [
[
-0.00044,
0.000748,
-0.000088
],
[
0.01017,
-0.00665,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Al",
"Er",
"Ni"
] | 3 | {
"Er": 2,
"Al": 6,
"Ni": 4
} | {
"Er": 1,
"Al": 3,
"Ni": 2
} | ErAl3Ni2 | AB2C3 | Al-Er-Ni | 192.051187 | 6.322035 | 16.004266 | {
"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": [
[
5.13377812,
0,
0
],
[
0,
6.16699103,
0.06327191
],
[
0,
-1.1768866,
6.05398378
]
],
"pbc"... | -59.727927 | [
[
0.59321976,
0.82297904,
-0.40734756
],
[
0.249465,
-0.53157772,
0.32997207
],
[
-0.53135146,
0.58208709,
-0.10998695
],
[
-0.6153031,
-0.73065403,
0.53816625
],
[
-0.58175761,
0.9686544,
0.08466921
],
[
-0.92912107,
-1.0725833... | [
-2.617747351,
0.032077234,
1.353793098,
0.032077493,
0.071580227,
0.200108753,
1.353793092,
0.200107171,
-3.347126989
] | matpes-custom_67510f51969bff2ecc001a17 | null | PBE | null | null | [
1.0932228586,
0.6735645668,
0.7957743924,
1.0963923244,
1.1330940555,
1.4476452018,
0.9528254029,
1.5396754401,
2.1163613622,
0.7744287818,
0.5778743404,
0.6086034069
] | null | null | [
0.823502,
0.789732,
-0.434034,
-0.57329,
-0.476078,
-0.441906,
-0.43687,
-0.596403,
0.344481,
0.334652,
0.328885,
0.337328
] | {
"partial_charges": [
0.669053,
0.654886,
0.200848,
0.180762,
0.304888,
0.339639,
0.384066,
0.158772,
-0.698799,
-0.720089,
-0.74946,
-0.724565
],
"bond_order_sums": [
2.868628,
2.739848,
3.406569,
3.491473,
3.408172,
3.564025,
3.473255,... | {
"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",
"Te",
"Zr"
] | 3 | {
"Zr": 1,
"Te": 2,
"As": 1
} | {
"Zr": 1,
"Te": 2,
"As": 1
} | ZrTe2As | ABC2 | As-Te-Zr | 95.517318 | 7.324963 | 23.87933 | {
"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": [
[
5.95020461,
0.02899244,
2e-8
],
[
2.77940817,
5.26124184,
2e-8
],
[
-4.36480955,
-2.64511906,
3.0590127... | -19.605902 | [
[
0.37058486,
0.06780776,
-0.48533168
],
[
0.06044868,
1.0345441,
-0.19474739
],
[
-0.06315105,
-0.23570704,
-0.11788522
],
[
-0.36788249,
-0.86664482,
0.79796429
]
] | [
-3.852784723,
0.690812534,
1.42981046,
0.690814789,
-10.544599391,
-0.507409264,
1.429809888,
-0.507409373,
-5.056298947
] | matpes-custom_67510f51969bff2ecc001a18 | null | PBE | null | null | [
0.6143922773,
1.0544487108,
0.2710033006,
1.2341627845
] | null | null | [
0.561565,
-0.177337,
-0.076664,
-0.307564
] | {
"partial_charges": [
0.865654,
-0.366776,
-0.16567,
-0.333208
],
"bond_order_sums": [
3.413847,
3.778033,
3.2477,
3.350115
],
"spin_moments": [
-0.000251,
0.000045,
0.000185,
0.000226
],
"dipoles": [
[
0.089016,
-0.012177,
-0.027072
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Er",
"Hg"
] | 2 | {
"Er": 6,
"Hg": 10
} | {
"Er": 3,
"Hg": 5
} | Er3Hg5 | A3B5 | Er-Hg | 390.913102 | 12.7837 | 24.432069 | {
"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": [
[
6.32336151,
-0.11859341,
0
],
[
-1.5138427,
6.14062256,
0
],
[
0,
0,
10.11422184
]
],
"pb... | -34.491692 | [
[
-0.73998435,
-0.12061093,
-0.06400958
],
[
0.6477227,
0.71977013,
-0.59075164
],
[
0.38052874,
-0.24674422,
0.37834496
],
[
-0.76464003,
0.85643427,
0.53469606
],
[
0.55591183,
0.43424946,
-1.16059691
],
[
-0.09052843,
-0.4577... | [
-2.120202209,
-0.355742471,
0.502102145,
-0.355742258,
-0.916274341,
0.456531378,
0.502102035,
0.456531477,
-2.428646454
] | matpes-custom_67510f51969bff2ecc001a19 | null | PBE | null | null | [
0.7524766182,
1.13428446,
0.5906181007,
1.2665124993,
1.3581589538,
0.6647535013,
0.6078227585,
1.8891087255,
0.6338972205,
0.6778838016,
0.6164070902,
1.8427682586,
1.2318379487,
0.7035587393,
0.3888209538,
0.9040442163
] | null | null | [
0.142191,
0.122285,
0.123665,
0.129419,
0.12715,
0.127038,
-0.093762,
-0.10031,
-0.073138,
-0.088524,
0.005595,
0.008217,
-0.113051,
-0.106816,
-0.101854,
-0.108107
] | {
"partial_charges": [
1.104618,
1.155231,
1.168918,
1.084948,
1.247428,
1.201824,
-0.848868,
-0.880487,
-0.7201,
-0.79932,
-0.104944,
-0.0988,
-0.908013,
-0.867618,
-0.855097,
-0.879722
],
"bond_order_sums": [
2.605593,
2.755149,
2.69730... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"B",
"Be",
"V"
] | 3 | {
"Be": 24,
"V": 24,
"B": 24
} | {
"Be": 1,
"V": 1,
"B": 1
} | BeVB | ABC | B-Be-V | 654.949293 | 4.305952 | 9.096518 | {
"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": [
[
8.72919618,
0,
0
],
[
0,
10.64420134,
0
],
[
0,
0,
7.04888366
]
],
"pbc": [
true,
... | -471.149564 | [
[
-1.61253365,
0.03918526,
1.38315589
],
[
1.23510192,
-0.67022568,
1.07947881
],
[
0.66351462,
-0.14135351,
1.23659049
],
[
3.13705893,
-1.24321078,
-2.87837325
],
[
0.23903196,
-0.12812283,
-0.1953594
],
[
-0.82171123,
-0.6712... | [
-8.282907374,
-3.156928839,
0.727292062,
-3.15692866,
-6.414530948,
-1.749493615,
0.727292681,
-1.749492338,
-8.661385922
] | matpes-custom_67510f51969bff2ecc001a1a | null | PBE | null | null | [
2.1248342225,
1.7719914549,
1.4104568429,
4.4352840202,
0.3342409799,
1.1370001977,
0.7254128793,
1.1878392067,
1.2285597885,
1.1598104841,
2.2053119476,
1.1689031575,
0.8375943664,
1.3985703453,
1.8226384145,
1.7892380254,
0.7973861629,
2.3866658888,
1.240760315,
3.1335086379,... | null | null | [
0.622322,
0.539193,
0.44713,
0.594849,
0.467606,
0.623285,
0.46091,
0.550245,
0.512644,
0.42533,
0.416174,
0.502716,
0.504694,
0.496054,
0.41724,
0.589285,
0.510064,
0.558129,
0.53749,
0.515093,
0.459653,
0.673578,
0.527624,
0.452908,
0.525827,
0.349835,
0.343668,... | {
"partial_charges": [
0.454002,
0.504785,
0.410475,
0.491863,
0.473469,
0.515287,
0.456826,
0.530653,
0.477441,
0.416682,
0.402058,
0.463406,
0.50242,
0.43694,
0.391945,
0.546021,
0.486724,
0.498979,
0.489672,
0.454113,
0.424714,
... | {
"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",
"Cl",
"Te"
] | 3 | {
"Ag": 36,
"Te": 18,
"Cl": 18
} | {
"Ag": 2,
"Te": 1,
"Cl": 1
} | Ag2TeCl | ABC2 | Ag-Cl-Te | 1,667.446169 | 6.789966 | 23.158975 | {
"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": [
[
14.1355872,
0,
0
],
[
0,
11.87625756,
0
],
[
0,
0,
9.93249513
]
],
"pbc": [
true,
... | -183.605383 | [
[
-1.24326682,
-0.08233585,
-0.57614561
],
[
-0.36578662,
-0.05995456,
-0.93349838
],
[
-1.08737409,
-0.14744578,
-1.4021915
],
[
4.3370797,
-0.16402824,
2.25993997
],
[
-0.58676214,
0.07456737,
0.35314818
],
[
0.24196599,
-0.09... | [
-5.788462983,
0.032523764,
-0.709545208,
0.032523806,
-3.065062153,
-0.154361987,
-0.709545218,
-0.154362437,
-6.126517626
] | matpes-custom_67510f51969bff2ecc001a1b | null | PBE | null | null | [
1.37274737,
1.0043971456,
1.7805234265,
4.893311175,
0.6888858676,
0.2908386666,
1.002215745,
2.2199129824,
0.6146609938,
0.7700837446,
0.374414312,
0.6520305939,
0.4079679943,
1.0034917278,
0.2911259595,
0.5830459468,
0.302972644,
1.4658336627,
0.3875422739,
0.763773547,
0.1... | null | null | [
0.275904,
0.249059,
0.262154,
0.300387,
0.282202,
0.232601,
0.258967,
0.293343,
0.226656,
0.226603,
0.244636,
0.22346,
0.216434,
0.256411,
0.220717,
0.296997,
0.213817,
0.255622,
0.270427,
0.272782,
0.236045,
0.233361,
0.274116,
0.256249,
0.237969,
0.229086,
0.234... | {
"partial_charges": [
0.433474,
0.338214,
0.362808,
0.303354,
0.425849,
0.381575,
0.380903,
0.344639,
0.355266,
0.307414,
0.39144,
0.324726,
0.300221,
0.365077,
0.321561,
0.368606,
0.306372,
0.378208,
0.42294,
0.357383,
0.356189,
... | {
"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",
"Pt",
"Sn"
] | 3 | {
"Ba": 8,
"Sn": 24,
"Pt": 24
} | {
"Ba": 1,
"Sn": 3,
"Pt": 3
} | Ba(SnPt)3 | AB3C3 | Ba-Pt-Sn | 1,615.86946 | 8.868233 | 28.854812 | {
"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": [
[
14.78468546,
0,
0
],
[
0,
14.78468546,
0
],
[
0,
0,
7.39234273
]
],
"pbc": [
true,
... | -275.846823 | [
[
0.01205139,
-0.56513542,
-0.18406694
],
[
-1.05234067,
0.24128984,
0.15455282
],
[
0.28582009,
0.20558036,
0.04164988
],
[
-0.10702246,
0.02303998,
0.16824382
],
[
0.12571179,
0.00617622,
0.00358972
],
[
0.098778,
0.69330488,
... | [
-1.612281911,
0.377652538,
0.035039685,
0.377653091,
-0.295301206,
1.043205009,
0.035039617,
1.043205286,
-2.562481093
] | matpes-custom_67510f51969bff2ecc001a1c | null | PBE | null | null | [
0.5944778527,
1.0906549623,
0.3545294357,
0.2007252615,
0.1259145978,
0.7372791216,
0.2050183526,
0.1118028727,
1.5988818883,
2.1631351406,
0.4634046622,
0.5310542901,
2.1196133727,
2.16117137,
1.436519581,
0.7640217222,
0.7004326806,
1.6817342604,
1.1677477752,
0.9751090298,
... | null | null | [
0.19863,
0.204601,
0.212821,
0.203662,
0.210667,
0.214251,
0.230618,
0.205497,
-0.336695,
-0.281182,
-0.246062,
-0.210676,
-0.337673,
-0.192384,
-0.361608,
-0.228462,
-0.22785,
-0.231321,
-0.250552,
-0.204695,
-0.231229,
-0.285749,
-0.308876,
-0.26015,
-0.223085,
-0... | {
"partial_charges": [
1.101845,
1.035411,
1.136352,
1.075698,
1.076683,
1.059296,
1.113147,
1.094893,
0.176972,
0.225533,
0.104642,
0.161899,
0.209558,
0.102157,
0.203836,
0.117863,
0.007005,
0.116881,
0.159269,
0.150199,
0.180056,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Bi",
"Cu",
"Mo"
] | 3 | {
"Cu": 1,
"Bi": 1,
"Mo": 3
} | {
"Cu": 1,
"Bi": 1,
"Mo": 3
} | CuBiMo3 | ABC3 | Bi-Cu-Mo | 97.927006 | 9.501741 | 19.585401 | {
"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": [
[
4.60929133,
0,
0
],
[
0,
4.60929133,
0
],
[
0,
0,
4.60929133
]
],
"pbc": [
true,
... | -33.073274 | [
[
-1.15537683,
0.06420358,
0.99099204
],
[
0.07280245,
-0.04979457,
-0.02423215
],
[
-0.0131332,
0.78350927,
0.09001914
],
[
0.69472187,
-0.1553764,
-1.42614382
],
[
0.40098571,
-0.64254188,
0.3693648
]
] | [
0.777968113,
0.207291164,
0.280053331,
0.207291075,
0.261818994,
0.106021534,
0.280054875,
0.106022046,
0.475023568
] | matpes-custom_67510f51969bff2ecc001a1d | null | PBE | null | null | [
1.5235100729,
0.0914707222,
0.7887729095,
1.5939468302,
0.8426624251
] | null | null | [
-0.104649,
-0.196044,
0.099749,
0.099229,
0.101716
] | {
"partial_charges": [
-0.387355,
-0.050376,
0.148368,
0.140997,
0.148365
],
"bond_order_sums": [
5.152144,
3.633586,
4.316779,
4.336797,
4.315091
],
"spin_moments": [
0.011885,
0.030058,
0.796865,
0.357751,
-0.932261
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Al",
"Zr"
] | 2 | {
"Zr": 1,
"Al": 2
} | {
"Zr": 1,
"Al": 2
} | ZrAl2 | AB2 | Al-Zr | 67.890303 | 3.551152 | 22.630101 | {
"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": [
[
4.57903801,
0,
0
],
[
2.289519,
3.96556324,
0
],
[
2.289519,
1.32185441,
3.73876888
]
],
... | -15.127429 | [
[
0.75088041,
0.91943589,
0.42780692
],
[
-0.31011896,
-0.39696932,
-0.1130029
],
[
-0.44076145,
-0.52246658,
-0.31480402
]
] | [
0.65250388,
1.590311343,
1.097061153,
1.590311369,
-0.975950883,
0.866637031,
1.097061177,
0.866637057,
-2.717233283
] | matpes-custom_67510f51969bff2ecc001a1e | null | PBE | null | null | [
1.2618250698,
0.5162635623,
0.7525580071
] | null | null | [
0.907815,
-0.449501,
-0.458313
] | {
"partial_charges": [
0.718647,
-0.362346,
-0.356301
],
"bond_order_sums": [
3.903823,
3.248913,
3.262001
],
"spin_moments": [
0.00004,
0.000036,
0.000044
],
"dipoles": [
[
0.018017,
0.020326,
0.00983
],
[
-0.022799,
-0.020739,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"La",
"Mg",
"Sc"
] | 3 | {
"La": 6,
"Mg": 5,
"Sc": 1
} | {
"La": 6,
"Mg": 5,
"Sc": 1
} | La6Mg5Sc | AB5C6 | La-Mg-Sc | 373.38821 | 4.446835 | 31.115684 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.49477046,
0.0026445,
-1.14514642
],
[
-0.00404281,
7.89372888,
-0.00122237
],
[
-1.03881697,
0.00081588,
... | -43.954769 | [
[
-0.12701603,
-0.12444983,
0.03896232
],
[
-0.03804429,
0.16829694,
-0.01336679
],
[
-0.29644635,
0.01736021,
0.14156496
],
[
-0.05360419,
-0.06005203,
0.02811324
],
[
-0.17404108,
-0.06930338,
0.03150302
],
[
0.13968006,
0.065... | [
-0.043027505,
-0.065911464,
-0.038195369,
-0.065911425,
-0.209156059,
0.00946131,
-0.038195406,
0.009461271,
-0.061800513
] | matpes-custom_67510f51969bff2ecc001a1f | null | PBE | null | null | [
0.1820409142,
0.1730603915,
0.3289718122,
0.0852643522,
0.1899623549,
0.159859734,
0.078001378,
0.2250815485,
0.2261665893,
0.0742614532,
0.2127238188,
0.1399771302
] | null | null | [
-0.002301,
-0.001276,
-0.011067,
-0.010276,
0.000533,
0.001239,
0.011415,
0.005136,
0.010695,
0.004255,
0.012606,
-0.020956
] | {
"partial_charges": [
0.021843,
0.023158,
0.021239,
0.02147,
0.025614,
0.025093,
-0.029481,
-0.017702,
-0.019587,
-0.024081,
-0.03038,
-0.017185
],
"bond_order_sums": [
2.989192,
2.986512,
3.062194,
3.051943,
2.974626,
2.967758,
2.086209... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
58 | [
"Be",
"Co",
"Zr"
] | 3 | {
"Zr": 12,
"Be": 30,
"Co": 16
} | {
"Zr": 6,
"Be": 15,
"Co": 8
} | Zr6Be15Co8 | A6B8C15 | Be-Co-Zr | 665.496881 | 5.758853 | 11.474084 | {
"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": [
[
15.55632488,
0,
0
],
[
3.88908122,
6.73608627,
0
],
[
3.88908122,
2.24536209,
6.35084304
]
],... | -334.277094 | [
[
0.63586831,
-0.48191212,
1.40912192
],
[
-1.11645109,
-0.87883968,
0.36996286
],
[
1.07021789,
-2.17755054,
-0.68626063
],
[
-1.92156694,
0.97867346,
-0.33179515
],
[
-0.76293967,
0.7626875,
2.04386478
],
[
-1.99236345,
-0.098... | [
-6.537180948,
0.592137337,
-0.731511304,
0.592136891,
-6.457211089,
-0.098423745,
-0.731511955,
-0.098423635,
-5.614860851
] | matpes-custom_67510f51969bff2ecc001a20 | null | PBE | null | null | [
1.6193184938,
1.468228435,
2.5215166743,
2.1818132981,
2.3110933347,
1.9972921889,
1.9588342178,
1.4123346321,
1.0493393376,
1.3805647151,
1.4974189915,
1.2911083198,
0.7877304683,
1.814946724,
2.2298445139,
2.4148946692,
1.8443014242,
1.7960627485,
2.5873856012,
0.7737013284,
... | null | null | [
0.097054,
0.107452,
0.058899,
0.117384,
0.176455,
0.035374,
-0.008621,
0.12312,
0.049406,
0.119868,
0.100927,
0.082639,
0.036618,
0.023457,
0.026359,
0.04514,
0.023376,
0.035079,
0.014058,
0.045491,
0.070298,
0.053518,
0.080586,
0.048052,
0.057079,
0.054814,
0.117... | {
"partial_charges": [
0.445438,
0.452202,
0.484749,
0.521826,
0.291567,
0.371102,
0.39581,
0.463126,
0.384493,
0.269769,
0.456507,
0.315189,
0.033272,
0.073617,
0.156627,
0.014312,
0.117006,
0.137779,
0.143609,
0.142575,
0.142983,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Si",
"V"
] | 2 | {
"V": 1,
"Si": 3
} | {
"V": 1,
"Si": 3
} | VSi3 | AB3 | Si-V | 53.691574 | 4.181318 | 13.422893 | {
"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": [
[
3.19432021,
0,
0
],
[
0,
4.33442883,
0
],
[
-1.5971601,
-2.16721441,
3.87789287
]
],
"pbc... | -25.104065 | [
[
-0.26263592,
0.06398408,
1.29111738
],
[
-0.17548212,
-1.1220908,
-0.3544728
],
[
0.12928679,
-0.04952681,
-0.16639832
],
[
0.30883125,
1.10763354,
-0.77024627
]
] | [
-2.95428067,
-1.283306529,
0.919206091,
-1.283306077,
0.088680424,
-1.180713262,
0.919205832,
-1.180713447,
-1.082595471
] | matpes-custom_67510f51969bff2ecc001a21 | null | PBE | null | null | [
1.3191117003,
1.1897616164,
0.2164633453,
1.384018828
] | null | null | [
0.98642,
-0.343385,
-0.302656,
-0.340379
] | {
"partial_charges": [
0.53714,
-0.193406,
-0.148202,
-0.195532
],
"bond_order_sums": [
3.600611,
4.292103,
4.255633,
4.309635
],
"spin_moments": [
0.000727,
0.000015,
0.000039,
0.000001
],
"dipoles": [
[
-0.016709,
-0.030645,
0.019147
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Rh",
"Ti",
"Zr"
] | 3 | {
"Zr": 4,
"Ti": 2,
"Rh": 4
} | {
"Zr": 2,
"Ti": 1,
"Rh": 2
} | Zr2TiRh2 | AB2C2 | Rh-Ti-Zr | 185.545234 | 7.806229 | 18.554523 | {
"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": [
[
7.25577612,
0,
0
],
[
0,
7.25577612,
0
],
[
0,
0,
3.52437454
]
],
"pbc": [
true,
... | -83.460136 | [
[
-0.57786669,
-0.56426549,
-1.13981573
],
[
-0.04444198,
-0.42073567,
0.51358881
],
[
-0.84734626,
-0.25023995,
1.04961086
],
[
0.03106322,
0.01303497,
-0.19347645
],
[
-0.29644109,
0.67494669,
-0.48587524
],
[
0.42277366,
0.07... | [
-2.135439968,
-0.411886241,
0.108691826,
-0.411885458,
-1.819749498,
0.132261862,
0.108692357,
0.132262108,
-1.800912057
] | matpes-custom_67510f51969bff2ecc001a22 | null | PBE | null | null | [
1.3969629032,
0.6654074386,
1.3719689043,
0.1963872979,
0.8828958619,
0.991873664,
0.3520165568,
0.5373784217,
1.1847385512,
0.8315457378
] | null | null | [
0.138313,
0.142049,
0.169802,
0.147643,
0.167891,
0.156233,
-0.221087,
-0.232278,
-0.230168,
-0.238397
] | {
"partial_charges": [
0.781587,
0.918309,
0.966137,
0.864888,
0.317375,
0.241426,
-0.926258,
-1.027343,
-1.057982,
-1.078139
],
"bond_order_sums": [
4.041568,
4.157417,
4.008596,
4.003644,
3.420993,
3.338791,
4.870627,
4.801281,
4.922475... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Pb",
"Rb",
"Re"
] | 3 | {
"Rb": 2,
"Re": 4,
"Pb": 2
} | {
"Rb": 1,
"Re": 2,
"Pb": 1
} | RbRe2Pb | ABC2 | Pb-Rb-Re | 199.207557 | 11.087876 | 24.900945 | {
"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": [
[
8.47013563,
0,
0
],
[
0,
8.47013563,
0
],
[
4.23506782,
4.23506782,
2.77667519
]
],
"pbc"... | -40.139757 | [
[
-0.30317803,
-0.24519197,
0.25504572
],
[
-0.51731418,
-0.22768498,
0.03961362
],
[
0.51848707,
0.32120019,
-0.53195435
],
[
0.39051067,
0.24195847,
0.60765691
],
[
0.10363717,
0.21092702,
-0.69981188
],
[
0.95198346,
0.127792... | [
-1.448112481,
0.842531638,
-0.088963729,
0.842531277,
-1.677099038,
0.667682259,
-0.088963972,
0.667683409,
0.09269328
] | matpes-custom_67510f51969bff2ecc001a23 | null | PBE | null | null | [
0.4659231045,
0.5665894897,
0.8093045374,
0.7617672905,
0.7382191668,
1.3235595915,
0.623876784,
0.8831783977
] | null | null | [
0.871057,
0.910085,
-0.110736,
-0.107227,
-0.087391,
-0.103853,
-0.651072,
-0.720863
] | {
"partial_charges": [
0.800601,
0.816659,
-0.482581,
-0.488044,
-0.466262,
-0.493892,
0.152606,
0.160914
],
"bond_order_sums": [
1.964386,
1.914156,
4.079049,
4.615864,
4.439259,
4.407003,
4.236096,
4.536687
],
"spin_moments": [
-0.005185,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Ce",
"Gd",
"Mn"
] | 3 | {
"Ce": 1,
"Gd": 1,
"Mn": 4
} | {
"Ce": 1,
"Gd": 1,
"Mn": 4
} | CeGdMn4 | ABC4 | Ce-Gd-Mn | 96.886997 | 8.86285 | 16.147833 | {
"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": [
[
5.15537385,
0,
0
],
[
2.57768693,
4.46468472,
0
],
[
2.57768693,
1.48822824,
4.20934512
]
],
... | -52.178009 | [
[
-0.28461877,
-0.28690472,
1.01618121
],
[
1.16996505,
-0.43305116,
0.44483922
],
[
-0.56650353,
0.67747188,
0.08438335
],
[
0.01807928,
-0.52948016,
-0.14777869
],
[
-0.04159453,
1.37167561,
-0.52437478
],
[
-0.2953275,
-0.799... | [
-1.212661777,
-0.231910106,
-0.297321342,
-0.231910083,
-2.254726544,
-0.211709794,
-0.297325392,
-0.211713132,
0.858568076
] | matpes-custom_67510f51969bff2ecc001a24 | null | PBE | null | null | [
1.0935933495,
1.3244747854,
0.8871386292,
0.5500133102,
1.4690789611,
1.2203781608
] | null | null | [
0.187713,
0.248114,
-0.119633,
-0.105237,
-0.112664,
-0.098293
] | {
"partial_charges": [
0.699946,
0.839996,
-0.41872,
-0.377431,
-0.378622,
-0.36517
],
"bond_order_sums": [
3.910753,
3.337213,
4.188369,
4.112912,
4.122528,
4.073363
],
"spin_moments": [
-0.456646,
9.166207,
0.697541,
0.902238,
1.094805,
... | {
"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",
"O",
"P",
"Zr"
] | 4 | {
"Zr": 12,
"P": 12,
"Au": 12,
"O": 24
} | {
"Zr": 1,
"P": 1,
"Au": 1,
"O": 2
} | ZrPAuO2 | ABCD2 | Au-O-P-Zr | 1,114.5652 | 6.27818 | 18.576087 | {
"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": [
[
11.97779142,
0,
0
],
[
0,
7.98519428,
0
],
[
0,
0,
11.65314756
]
],
"pbc": [
true,
... | -387.796576 | [
[
1.19542817,
2.07031816,
-0.96876691
],
[
0.12545508,
0.05807502,
-2.22253082
],
[
1.13048027,
-1.55054235,
-2.3904559
],
[
-1.345874,
-2.67138043,
0.19750978
],
[
0.24175923,
-4.6467282,
-1.97248916
],
[
0.33763432,
0.41207541... | [
11.293383038,
-1.597964213,
-0.629940728,
-1.597963792,
9.075284074,
-1.076013609,
-0.629940972,
-1.076013266,
1.104654954
] | matpes-custom_67510f51969bff2ecc001a25 | null | PBE | null | null | [
2.579491252,
2.2268262013,
3.0653623978,
2.9977758987,
5.0538345814,
0.7008798215,
1.4188156752,
2.5857041193,
2.3455412617,
1.8014946337,
1.5361797994,
2.4473128209,
1.991393678,
2.3359249182,
2.1279964168,
0.6124603996,
1.2528715878,
4.6781410731,
1.75351864,
0.4691427077,
... | null | null | [
1.178839,
1.275491,
1.324852,
1.243076,
1.273847,
1.235391,
1.238068,
1.154738,
1.224793,
1.196581,
1.149399,
1.226329,
-0.282368,
-0.482675,
-0.201013,
-0.359443,
-0.387611,
-0.173693,
-0.417061,
-0.2621,
-0.312435,
-0.246176,
-0.211607,
-0.344422,
0.391834,
0.2833... | {
"partial_charges": [
1.861507,
1.888554,
1.885268,
1.922571,
1.931779,
1.950998,
1.982106,
1.925048,
1.984353,
1.917519,
1.803094,
1.927114,
-0.455477,
-0.636043,
0.108331,
-0.737873,
-0.521497,
0.000879,
-0.519994,
-0.464664,
-0.60... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Cu",
"Rb",
"S",
"W"
] | 4 | {
"Rb": 8,
"Cu": 8,
"W": 8,
"S": 32
} | {
"Rb": 1,
"Cu": 1,
"W": 1,
"S": 4
} | RbCuWS4 | ABCD4 | Cu-Rb-S-W | 1,600.197308 | 3.828015 | 28.574952 | {
"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": [
[
10.98126024,
0,
-0.39248046
],
[
0,
15.16019636,
0
],
[
-2.42925949,
0,
9.69888515
]
],
"... | -302.066795 | [
[
-0.2692261,
0.903276,
1.09796551
],
[
1.27614279,
-1.12501711,
0.2515813
],
[
-0.75369165,
-1.34465943,
0.54308486
],
[
-1.23720174,
0.20767579,
1.06082342
],
[
-0.38752008,
-0.62064302,
0.25477994
],
[
-0.63842788,
0.133496,
... | [
-1.65376096,
-0.23356047,
2.264698554,
-0.233560679,
-4.572597236,
-0.728171749,
2.264699079,
-0.728171609,
-1.029248324
] | matpes-custom_67510f51969bff2ecc001a26 | null | PBE | null | null | [
1.4470378317,
1.7197375,
1.6343504065,
1.6429070904,
0.7747789288,
0.9880450883,
0.4466168353,
1.1871441101,
1.132246394,
0.5630314679,
0.5456444758,
2.8917237342,
0.3718950251,
1.6098782484,
4.3394038411,
1.3547204265,
3.0389077829,
3.9922829791,
3.7350659298,
1.8170102487,
... | null | null | [
0.695265,
0.653803,
0.572156,
0.603038,
0.535309,
0.544265,
0.498381,
0.582704,
0.359606,
0.320585,
0.319327,
0.440523,
0.349788,
0.329406,
0.418402,
0.323052,
0.887643,
0.848618,
0.998688,
0.88773,
0.977527,
0.906961,
0.863414,
0.759946,
-0.472751,
-0.59303,
-0.3... | {
"partial_charges": [
0.868862,
0.851505,
0.829652,
0.841043,
0.846915,
0.855278,
0.848257,
0.85986,
0.343556,
0.255596,
0.278868,
0.416799,
0.349695,
0.211445,
0.413802,
0.309469,
0.948677,
0.77957,
1.024553,
0.984235,
1.093267,
... | {
"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",
"Ca",
"N",
"Tl"
] | 4 | {
"Ca": 2,
"Tl": 1,
"Br": 1,
"N": 1
} | {
"Ca": 2,
"Tl": 1,
"Br": 1,
"N": 1
} | Ca2TlBrN | ABCD2 | Br-Ca-N-Tl | 134.320555 | 4.678592 | 26.864111 | {
"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": [
[
5.576863,
0,
0
],
[
0,
4.31879437,
0
],
[
0,
0,
5.576863
]
],
"pbc": [
true,
... | -16.594307 | [
[
1.85160432,
0.02513091,
0.13139468
],
[
-0.84835492,
0.07158994,
0.07420994
],
[
-1.61395282,
0.1022457,
0.39380093
],
[
-1.24951605,
0.06097502,
1.56430971
],
[
1.86021947,
-0.25994159,
-2.16371526
]
] | [
1.720496464,
-0.228169678,
4.155563106,
-0.228169661,
2.799052429,
0.144765855,
4.155562093,
0.144766077,
-2.191534103
] | matpes-custom_67510f51969bff2ecc001a27 | null | PBE | null | null | [
1.8564306296,
0.8545983296,
1.6644449708,
2.0030160212,
2.8652486512
] | null | null | [
0.339483,
0.343191,
-0.015508,
-0.149139,
-0.518026
] | {
"partial_charges": [
1.057143,
1.035031,
-0.670052,
-0.489254,
-0.932868
],
"bond_order_sums": [
1.760328,
1.575364,
2.287181,
2.055539,
1.812954
],
"spin_moments": [
-0.002188,
-0.008782,
-0.023965,
0.048533,
0.277552
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ga",
"Li",
"Pt",
"Tb"
] | 4 | {
"Li": 1,
"Tb": 2,
"Ga": 4,
"Pt": 3
} | {
"Li": 1,
"Tb": 2,
"Ga": 4,
"Pt": 3
} | LiTb2Ga4Pt3 | AB2C3D4 | Ga-Li-Pt-Tb | 187.311538 | 10.540056 | 18.731154 | {
"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": [
[
4.11935202,
0,
0
],
[
0,
4.11935202,
0
],
[
0,
0,
11.03841498
]
],
"pbc": [
true,
... | -48.792287 | [
[
-0.25452247,
-0.10736527,
-0.01349156
],
[
0.58219717,
-0.03409409,
0.50200698
],
[
0.84980162,
-0.51517306,
-0.27951958
],
[
-0.36016116,
1.78960188,
-0.42332286
],
[
-0.84095427,
-1.37465426,
-0.12912211
],
[
0.03796309,
-0.... | [
-3.938960912,
-0.02562873,
-0.403403039,
-0.025628838,
-1.250601644,
-1.78441456,
-0.403402452,
-1.784414541,
-2.478634134
] | matpes-custom_67510f51969bff2ecc001a28 | null | PBE | null | null | [
0.2765700836,
0.769497862,
1.0323261455,
1.8739245433,
1.6166480563,
0.8164065307,
0.7946079365,
0.6767859375,
0.5721063618,
0.7181584486
] | null | null | [
0.116642,
0.487,
0.458098,
-0.376414,
-0.372787,
-0.510246,
-0.478724,
0.226235,
0.216688,
0.233508
] | {
"partial_charges": [
0.653706,
1.161809,
1.168754,
0.135132,
0.127661,
-0.33086,
-0.357744,
-0.790331,
-0.878614,
-0.889513
],
"bond_order_sums": [
0.739479,
2.707538,
2.779005,
3.908863,
3.890399,
4.176433,
3.990996,
4.639656,
5.07069,... | {
"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",
"Ir",
"Lu",
"Sc"
] | 4 | {
"Lu": 18,
"Sc": 18,
"Ag": 18,
"Ir": 18
} | {
"Lu": 1,
"Sc": 1,
"Ag": 1,
"Ir": 1
} | LuScAgIr | ABCD | Ag-Ir-Lu-Sc | 1,395.183603 | 11.140389 | 19.37755 | {
"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": [
[
14.35751262,
0,
0
],
[
7.17875631,
12.43397067,
0
],
[
4.78583754,
2.7631046,
7.81523998
]
],... | -432.749466 | [
[
0.4157716,
1.0752126,
-2.3897522
],
[
0.998528,
2.19008482,
0.78298692
],
[
0.24627131,
0.11352229,
0.21921005
],
[
-0.29039894,
-0.19013028,
0.03754486
],
[
-0.24277411,
1.98267231,
-1.97362837
],
[
-0.0889732,
0.53728245,
... | [
-5.907629199,
0.022932666,
-0.264024784,
0.022932966,
-6.194660828,
0.197179197,
-0.264024906,
0.197179416,
-6.243444786
] | matpes-custom_67510f51969bff2ecc001a29 | null | PBE | null | null | [
2.6532741539,
2.5311258765,
0.3486974541,
0.3491284638,
2.8080487354,
1.1000138788,
2.5357675377,
1.9224202778,
2.4043828326,
0.7379323213,
2.5623229334,
2.4555386714,
3.5961454461,
1.3291348395,
0.9428612557,
0.5370152785,
1.3491140606,
0.7303208455,
0.5748411556,
0.9587848738... | null | null | [
0.009939,
-0.022334,
0.004636,
-0.043018,
0.05928,
0.003766,
-0.043454,
-0.031464,
-0.039443,
0.044735,
-0.026369,
0.064992,
-0.092447,
0.038302,
-0.051659,
0.039124,
0.065346,
-0.02433,
0.049153,
0.032931,
0.040408,
0.023254,
-0.006786,
0.041972,
0.06599,
0.04238,
... | {
"partial_charges": [
1.028945,
1.043518,
0.949791,
0.984491,
0.908065,
1.039851,
1.078569,
0.971529,
1.027537,
0.949196,
1.006087,
0.914706,
1.08002,
0.937638,
1.031424,
0.954761,
0.929867,
0.951398,
0.960883,
0.983571,
1.001566,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"As",
"Ca",
"Cl"
] | 3 | {
"Ca": 24,
"As": 12,
"Cl": 18
} | {
"Ca": 4,
"As": 2,
"Cl": 3
} | Ca4As2Cl3 | A2B3C4 | As-Ca-Cl | 1,550.400415 | 2.676617 | 28.711119 | {
"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": [
[
12.47500836,
-0.00083664,
0.01288065
],
[
-4.15897258,
7.20208298,
-0.00858706
],
[
-0.00179474,
0.00103813,
... | -214.395545 | [
[
-0.75357482,
-0.25776691,
-1.01900065
],
[
-0.70000122,
0.60928667,
0.84794672
],
[
-0.82658415,
1.95588742,
-1.75366753
],
[
0.59198088,
0.09372994,
-0.60101248
],
[
-0.7316479,
-0.70210057,
-0.6936438
],
[
-0.34475549,
0.134... | [
-1.621580168,
1.23477332,
1.00868708,
1.234773233,
-1.983117586,
-0.657162041,
1.008687181,
-0.657162112,
-0.931700194
] | matpes-custom_67510f51969bff2ecc001a2a | null | PBE | null | null | [
1.2933217364,
1.2570781973,
2.7539220691,
0.8487889402,
1.2285746136,
0.8690690497,
3.0052045177,
1.718636711,
1.2318834205,
1.0412164356,
0.9247128748,
0.7572062657,
0.9827454403,
0.8696935546,
1.6974884732,
1.0039578133,
1.4809462043,
0.7557633989,
1.2428351218,
0.278954066,
... | null | null | [
0.434873,
0.434079,
0.480233,
0.449276,
0.424559,
0.435113,
0.473796,
0.432482,
0.403835,
0.450971,
0.504971,
0.455629,
0.407292,
0.513156,
0.532579,
0.423106,
0.40852,
0.503123,
0.394254,
0.426655,
0.399882,
0.457088,
0.493314,
0.408313,
-0.498561,
-0.603586,
-0.... | {
"partial_charges": [
1.116327,
1.159486,
1.260779,
1.105316,
1.152384,
1.192818,
1.24965,
1.120077,
1.079794,
1.186863,
1.201552,
1.182642,
1.056063,
1.293277,
1.202494,
1.156071,
1.009248,
1.292775,
1.133644,
1.144422,
1.130581,
... | {
"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",
"Hg",
"Ir",
"Tm"
] | 4 | {
"Dy": 1,
"Tm": 1,
"Hg": 1,
"Ir": 1
} | {
"Dy": 1,
"Tm": 1,
"Hg": 1,
"Ir": 1
} | DyTmHgIr | ABCD | Dy-Hg-Ir-Tm | 88.481058 | 13.591958 | 22.120265 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.00174756,
0,
0
],
[
2.50087378,
4.33164045,
0
],
[
2.50087378,
1.44388015,
4.08390978
]
],
... | -20.596472 | [
[
-0.0467484,
-0.09068893,
-0.03678061
],
[
0.01191302,
-0.08296435,
-0.042023
],
[
0.00975563,
0.17612729,
0.01409059
],
[
0.02507975,
-0.00247401,
0.06471301
]
] | [
-0.081526287,
0.050816786,
0.034311134,
0.05081679,
-0.169003291,
0.033510017,
0.0343113,
0.033510058,
-0.08795535
] | matpes-custom_67510f51969bff2ecc001a2b | null | PBE | null | null | [
0.1084560197,
0.0937599912,
0.1769591459,
0.0694470176
] | null | null | [
0.12073,
0.185001,
0.004159,
-0.30989
] | {
"partial_charges": [
1.333166,
1.329737,
-0.872936,
-1.789967
],
"bond_order_sums": [
2.911286,
2.809355,
3.460604,
4.167465
],
"spin_moments": [
0.002097,
0.002081,
0.00164,
0.001132
],
"dipoles": [
[
0.000165,
0.002189,
0.00146
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Pm",
"Sm",
"Th"
] | 3 | {
"Pm": 6,
"Sm": 2,
"Th": 2
} | {
"Pm": 3,
"Sm": 1,
"Th": 1
} | Pm3SmTh | ABC3 | Pm-Sm-Th | 339.034291 | 8.006986 | 33.903429 | {
"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": [
[
6.22335023,
0.54118309,
-0.82614107
],
[
-1.98661326,
7.63595764,
-1.93794617
],
[
-1.15444865,
-0.21132962,
... | -51.282667 | [
[
-0.06675147,
0.22271043,
-0.15757385
],
[
-0.86298266,
0.33231518,
0.31058188
],
[
-0.40142567,
-0.16059794,
0.28324991
],
[
0.33017932,
0.12274507,
-0.71744713
],
[
1.33442726,
0.60895925,
-0.34144974
],
[
0.25280005,
-0.1734... | [
-0.527258961,
-0.35133429,
0.186540528,
-0.351334236,
-0.307260842,
-0.272865657,
0.186540495,
-0.272865763,
-0.223330786
] | matpes-custom_67510f51969bff2ecc001a2c | null | PBE | null | null | [
0.2808651146,
0.9755170703,
0.5168798491,
0.7992591069,
1.5060263628,
0.3804759955,
1.1559179725,
0.4595000371,
0.2019260598,
0.9354635262
] | null | null | [
0.060918,
0.005037,
0.016308,
0.0279,
-0.023534,
0.04167,
0.02491,
0.019707,
-0.062687,
-0.110229
] | {
"partial_charges": [
0.168884,
0.078556,
0.031233,
0.146849,
0.014889,
0.105197,
0.038587,
0.005299,
-0.284934,
-0.30456
],
"bond_order_sums": [
2.999237,
3.247136,
3.136871,
3.175814,
3.400067,
3.06592,
3.206743,
3.148331,
4.064008,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"Sb",
"Th",
"Zr"
] | 3 | {
"Th": 2,
"Zr": 4,
"Sb": 8
} | {
"Th": 1,
"Zr": 2,
"Sb": 4
} | Th(ZrSb2)2 | AB2C4 | Sb-Th-Zr | 401.326471 | 7.460356 | 28.666177 | {
"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": [
[
4.23069019,
0,
0
],
[
-2.1153451,
6.76480009,
0
],
[
0,
0,
14.02269913
]
],
"pbc": [
... | -89.950572 | [
[
0.07222182,
-0.12597683,
-0.18855886
],
[
0.4967549,
-0.45447074,
-0.00486314
],
[
-0.07426739,
-0.19913205,
-0.61460012
],
[
0.08518015,
-0.06490903,
0.56377024
],
[
0.092299,
-0.02759229,
-0.22397922
],
[
-0.42664901,
0.1905... | [
-0.173841956,
0.305917339,
-0.000725636,
0.305917362,
-0.095965562,
-0.15549484,
-0.000725742,
-0.15549495,
-1.005523544
] | matpes-custom_67510f51969bff2ecc001a2d | null | PBE | null | null | [
0.23799285,
0.6732998844,
0.6503095617,
0.5738516565,
0.2438178231,
0.8226883938,
0.1292306372,
0.256507286,
0.4328466339,
1.0460640133,
0.4026219841,
0.6926040904,
0.2537668047,
0.6059196839
] | null | null | [
0.523139,
0.541162,
0.615273,
0.601397,
0.605788,
0.608875,
-0.433134,
-0.422385,
-0.445036,
-0.468896,
-0.434242,
-0.441503,
-0.422217,
-0.428221
] | {
"partial_charges": [
1.363957,
1.372311,
1.142106,
1.134101,
1.137456,
1.134145,
-0.896567,
-0.879096,
-0.924171,
-0.93076,
-0.84803,
-0.836833,
-0.982422,
-0.986195
],
"bond_order_sums": [
3.590615,
3.74088,
3.753497,
3.661059,
3.70088... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Cl",
"Cu",
"Ge",
"P"
] | 4 | {
"Cu": 12,
"Ge": 12,
"P": 12,
"Cl": 24
} | {
"Cu": 1,
"Ge": 1,
"P": 1,
"Cl": 2
} | CuGePCl2 | ABCD2 | Cl-Cu-Ge-P | 1,377.956146 | 3.442642 | 22.965936 | {
"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": [
[
13.80210708,
0,
0
],
[
0,
10.8501532,
0
],
[
0,
0,
9.20140472
]
],
"pbc": [
true,
... | -178.168003 | [
[
0.48705898,
0.08309702,
-0.29281086
],
[
-1.46130863,
-0.3990716,
-0.38285834
],
[
1.72454825,
1.17447826,
-0.68235881
],
[
-0.37815138,
0.02342534,
-0.15874937
],
[
-1.27759531,
0.24827206,
-0.76576622
],
[
2.2279946,
-3.3545... | [
-7.048085711,
0.08181576,
0.22604831,
0.081815753,
-3.703128913,
0.502569903,
0.226049298,
0.502569936,
-6.059196195
] | matpes-custom_67510f51969bff2ecc001a2e | null | PBE | null | null | [
0.574342898,
1.5624536993,
2.195240168,
0.4107901839,
1.5100618185,
4.2390818691,
0.9081240442,
0.9718428809,
1.2843579571,
2.5754164147,
3.0124006335,
0.7358164175,
1.2592395866,
1.5691384453,
3.2646314096,
1.3748612484,
2.1577337364,
0.4247164083,
1.2046220204,
1.0321796741,
... | null | null | [
0.146861,
0.255184,
0.362829,
0.13718,
0.241304,
0.335713,
0.235826,
0.219641,
0.29749,
0.304117,
0.282682,
0.286701,
-0.129474,
-0.026385,
-0.241489,
-0.151188,
-0.22023,
-0.182578,
0.003336,
0.056075,
-0.037603,
-0.176682,
-0.007271,
0.006746,
-0.021256,
-0.009064... | {
"partial_charges": [
0.096939,
0.148584,
0.268205,
0.086198,
0.081258,
0.289073,
0.118542,
0.091941,
0.10887,
0.26541,
0.11394,
0.250956,
-0.250813,
0.130665,
-0.112673,
-0.077463,
-0.145927,
-0.180007,
0.105911,
0.174028,
0.047812,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Cd",
"Pb",
"Tl"
] | 3 | {
"Tl": 2,
"Cd": 3,
"Pb": 1
} | {
"Tl": 2,
"Cd": 3,
"Pb": 1
} | Tl2Cd3Pb | AB2C3 | Cd-Pb-Tl | 169.782896 | 9.322642 | 28.297149 | {
"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": [
[
5.20480822,
-0.13349074,
-2.83553393
],
[
-3.26472855,
4.94385255,
-0.21903046
],
[
0.00157186,
0.39221753,
... | -9.799316 | [
[
-0.08676353,
0.21758741,
-0.06908437
],
[
0.26950903,
-0.42795755,
-0.16696799
],
[
-0.44833508,
-0.30500519,
0.52231337
],
[
0.13291927,
0.6877226,
-0.05363188
],
[
0.27022463,
-0.22655696,
0.05086664
],
[
-0.13755432,
0.0542... | [
-1.833260794,
0.879482691,
0.094996989,
0.879482532,
-2.105332699,
0.525623917,
0.09499699,
0.525624034,
-1.142152941
] | matpes-custom_67510f51969bff2ecc001a2f | null | PBE | null | null | [
0.2442229336,
0.5325984337,
0.7528902751,
0.7025000252,
0.3562819415,
0.3197338489
] | null | null | [
-0.088827,
-0.082291,
0.113155,
0.112292,
0.10036,
-0.154689
] | {
"partial_charges": [
-0.000172,
0.00222,
0.023555,
0.009015,
-0.015234,
-0.019385
],
"bond_order_sums": [
2.065689,
2.074977,
2.607855,
2.658599,
2.588886,
2.854494
],
"spin_moments": [
-0.000038,
-0.000056,
-0.000002,
-0.000016,
-0.000076,... | {
"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",
"Dy",
"Tl",
"Tm"
] | 4 | {
"Ca": 1,
"Dy": 1,
"Tm": 1,
"Tl": 1
} | {
"Ca": 1,
"Dy": 1,
"Tm": 1,
"Tl": 1
} | CaDyTmTl | ABCD | Ca-Dy-Tl-Tm | 119.929699 | 7.973813 | 29.982425 | {
"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": [
[
5.53537754,
0,
0
],
[
2.76768877,
4.79377757,
0
],
[
2.76768877,
1.59792586,
4.51961684
]
],
... | -12.976774 | [
[
-0.88772864,
-0.1574083,
0.15433103
],
[
0.10807543,
0.10996985,
-0.35906075
],
[
0.70037498,
-0.01631183,
0.31456772
],
[
0.07927823,
0.06375028,
-0.109838
]
] | [
-0.589563575,
-0.623298477,
0.297947212,
-0.623298369,
-0.17946903,
-0.273467288,
0.297947255,
-0.273467212,
-1.126182866
] | matpes-custom_67510f51969bff2ecc001a30 | null | PBE | null | null | [
0.9146898808,
0.3907662839,
0.7679479402,
0.1497114631
] | null | null | [
-0.072963,
0.17257,
0.195986,
-0.295594
] | {
"partial_charges": [
0.640471,
0.466285,
0.133939,
-1.240695
],
"bond_order_sums": [
1.960729,
2.906404,
2.695321,
3.246828
],
"spin_moments": [
0.036787,
0.127627,
0.148582,
0.02393
],
"dipoles": [
[
-0.013998,
0.001207,
0.011605
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Al",
"Th",
"Zn"
] | 3 | {
"Th": 1,
"Al": 1,
"Zn": 1
} | {
"Th": 1,
"Al": 1,
"Zn": 1
} | ThAlZn | ABC | Al-Th-Zn | 65.730648 | 8.195969 | 21.910216 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.37018622,
0,
0
],
[
0,
3.37018622,
0
],
[
-1.68509311,
-1.68509311,
5.78708839
]
],
"pb... | -12.575894 | [
[
0.53679487,
-0.58896616,
-0.10699063
],
[
-0.10246513,
0.14111237,
-0.3469128
],
[
-0.43432974,
0.44785379,
0.45390343
]
] | [
-0.748406079,
0.773624989,
0.614685546,
0.773624882,
-0.803738424,
-0.17029228,
0.614683766,
-0.170290561,
-0.938663311
] | matpes-custom_67510f51969bff2ecc001a31 | null | PBE | null | null | [
0.8040378505,
0.3882786302,
0.7715203588
] | null | null | [
0.220595,
-0.417826,
0.197231
] | {
"partial_charges": [
0.292864,
-0.006143,
-0.286721
],
"bond_order_sums": [
4.472246,
3.012873,
2.867653
],
"spin_moments": [
-0.000034,
-0.000274,
-0.000218
],
"dipoles": [
[
0.029608,
-0.037161,
0.173319
],
[
-0.003655,
0.00... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Bi",
"O",
"P"
] | 3 | {
"Bi": 2,
"P": 1,
"O": 1
} | {
"Bi": 2,
"P": 1,
"O": 1
} | Bi2PO | ABC2 | Bi-O-P | 78.706387 | 9.809128 | 19.676597 | {
"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,
3.40141791,
3.40141791
],
[
3.40141791,
0,
3.40141791
],
[
3.40141791,
3.40141791,
0
]
],
... | -17.703363 | [
[
-0.26334784,
1.18473954,
-0.20612698
],
[
0.29339293,
-1.65492388,
-0.27032365
],
[
-0.12897513,
-0.2459841,
-0.35441382
],
[
0.09893004,
0.71616844,
0.83086446
]
] | [
-9.387012549,
-2.422218251,
2.566022585,
-2.422216187,
-14.076343944,
-1.290439077,
2.566021467,
-1.290438382,
-11.719155373
] | matpes-custom_67510f51969bff2ecc001a32 | null | PBE | null | null | [
1.2310354156,
1.7023299726,
0.4502798212,
1.1013719345
] | null | null | [
0.382573,
0.384769,
-0.303686,
-0.463657
] | {
"partial_charges": [
0.640298,
0.627486,
-0.586763,
-0.681021
],
"bond_order_sums": [
3.40677,
3.503546,
3.349217,
1.934128
],
"spin_moments": [
-0.000015,
-0.000025,
-0.000005,
-0.000051
],
"dipoles": [
[
-0.066048,
0.081484,
0.07917... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"In",
"K",
"Zr"
] | 3 | {
"K": 2,
"Zr": 1,
"In": 1
} | {
"K": 2,
"Zr": 1,
"In": 1
} | K2ZrIn | ABC2 | In-K-Zr | 156.985076 | 3.006587 | 39.246269 | {
"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": [
[
5.31907346,
-0.0221093,
-0.0024596
],
[
4.31306683,
3.11295451,
-0.0024596
],
[
0.51401829,
0.16494267,
... | -11.346455 | [
[
-0.06136134,
-0.02366367,
0.21980455
],
[
0.42112205,
0.18155421,
0.48454706
],
[
-0.74117461,
0.0965972,
-0.34681073
],
[
0.38141389,
-0.25448773,
-0.35754088
]
] | [
-1.6015958,
0.892024905,
-0.319400072,
0.892025222,
0.09582803,
-0.595913175,
-0.319400431,
-0.595913479,
-0.786194802
] | matpes-custom_67510f51969bff2ecc001a33 | null | PBE | null | null | [
0.2294323942,
0.6671518309,
0.8239833154,
0.5814430678
] | null | null | [
0.192916,
0.147462,
0.13276,
-0.473139
] | {
"partial_charges": [
0.319781,
0.197662,
0.101386,
-0.618828
],
"bond_order_sums": [
1.122843,
1.485334,
3.733268,
3.454958
],
"spin_moments": [
-0.05533,
0.004126,
0.664278,
0.058956
],
"dipoles": [
[
0.007239,
0.004239,
0.316126
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Ca",
"Ge",
"O"
] | 3 | {
"Ca": 10,
"Ge": 6,
"O": 2
} | {
"Ca": 5,
"Ge": 3,
"O": 1
} | Ca5Ge3O | AB3C5 | Ca-Ge-O | 449.12749 | 3.211506 | 24.951527 | {
"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": [
[
7.04244933,
0,
-3.32320807
],
[
-1.56816384,
6.86563646,
-3.32320909
],
[
0.04957084,
0.06216928,
9.228... | -74.17915 | [
[
0.51021692,
-0.21751106,
-0.47319569
],
[
0.18135111,
0.07382335,
0.10936623
],
[
0.05443522,
-0.50718046,
-0.53013705
],
[
-0.33129957,
0.06282427,
-0.06022606
],
[
-0.15189561,
-0.48467192,
0.90931225
],
[
-0.49791091,
0.063... | [
0.490768366,
-0.060695498,
0.12307119,
-0.060695389,
-0.801162567,
0.927018475,
0.123071097,
0.927018792,
-1.607681714
] | matpes-custom_67510f51969bff2ecc001a34 | null | PBE | null | null | [
0.7290723748,
0.2242745736,
0.7356904947,
0.3425397383,
1.0415507258,
0.6435340716,
0.7416127299,
1.1887097368,
0.8136666596,
0.3019648493,
1.8046894296,
0.8537818652,
0.4106230271,
0.4272103057,
0.9139696817,
1.0279363815,
0.8319586182,
1.3820665848
] | null | null | [
0.306946,
0.311551,
0.399044,
0.418979,
0.459832,
0.388137,
0.395471,
0.395256,
0.458313,
0.40924,
-0.402257,
-0.407157,
-0.353893,
-0.278281,
-0.310378,
-0.362066,
-0.922895,
-0.905842
] | {
"partial_charges": [
0.900612,
0.891097,
1.046287,
1.030273,
1.100556,
0.975672,
1.087496,
1.037942,
1.12426,
1.033281,
-1.657354,
-1.712463,
-1.175302,
-0.987154,
-1.155037,
-1.242717,
-1.143408,
-1.15404
],
"bond_order_sums": [
1.9418... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ru",
"Sn",
"W"
] | 3 | {
"Sn": 1,
"Ru": 2,
"W": 1
} | {
"Sn": 1,
"Ru": 2,
"W": 1
} | SnRu2W | ABC2 | Ru-Sn-W | 64.633586 | 12.966285 | 16.158396 | {
"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,
3.18524433,
3.18524433
],
[
3.18524433,
0,
3.18524433
],
[
3.18524433,
3.18524433,
0
]
],
... | -34.128661 | [
[
-0.51771319,
-0.19503659,
-0.38151334
],
[
0.4451311,
0.56825804,
-0.30366941
],
[
1.19055309,
0.16574188,
0.3535466
],
[
-1.117971,
-0.53896333,
0.33163615
]
] | [
-7.053676905,
-1.115695705,
-0.625076173,
-1.115695873,
-3.696628207,
0.614760928,
-0.625073233,
0.614763698,
-3.752824904
] | matpes-custom_67510f51969bff2ecc001a35 | null | PBE | null | null | [
0.6720257786,
0.7831181308,
1.2529494121,
1.2846490431
] | null | null | [
-0.472538,
0.079721,
0.084392,
0.308425
] | {
"partial_charges": [
0.383024,
-0.375424,
-0.363501,
0.355901
],
"bond_order_sums": [
4.59514,
4.782391,
4.865127,
5.145676
],
"spin_moments": [
0.000023,
-0.000008,
-0.000171,
0.000806
],
"dipoles": [
[
-0.013946,
-0.011513,
-0.01391... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ag",
"Cl"
] | 2 | {
"Ag": 6,
"Cl": 4
} | {
"Ag": 3,
"Cl": 2
} | Ag3Cl2 | A2B3 | Ag-Cl | 212.597845 | 6.162812 | 21.259784 | {
"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,
5.66092236,
5.96062207
],
[
3.15028668,
0,
5.96062207
],
[
3.15028668,
5.66092236,
0
]
],
... | -24.687607 | [
[
0.16574399,
-0.27459626,
0.26110459
],
[
-0.12113467,
-0.22490774,
0.37011678
],
[
0.0448402,
0.76972727,
0.37478791
],
[
0.36560697,
0.13734857,
0.1821288
],
[
-0.0098185,
-0.77919816,
-0.04437795
],
[
-0.44473274,
0.42966521... | [
-1.373968037,
0.56046676,
1.302643818,
0.560466776,
-3.173711907,
-1.012239503,
1.302643961,
-1.012238903,
-3.827597229
] | matpes-custom_67510f51969bff2ecc001a36 | null | PBE | null | null | [
0.4135816523,
0.4497149437,
0.8572961514,
0.4309338534,
0.7805226313,
1.0007240965,
0.2333415408,
0.0928894342,
0.2737253763,
0.3749685541
] | null | null | [
0.155393,
0.21923,
0.12908,
0.209129,
0.211697,
0.164428,
-0.269043,
-0.275464,
-0.266209,
-0.278242
] | {
"partial_charges": [
0.138165,
0.251524,
0.087099,
0.245177,
0.279749,
0.169127,
-0.290073,
-0.301196,
-0.28282,
-0.296752
],
"bond_order_sums": [
1.985869,
2.513051,
2.384109,
2.235614,
2.523671,
2.534723,
2.002759,
1.952159,
2.053917,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ce",
"Lu",
"Te"
] | 3 | {
"Ce": 1,
"Lu": 1,
"Te": 2
} | {
"Ce": 1,
"Lu": 1,
"Te": 2
} | CeLuTe2 | ABC2 | Ce-Lu-Te | 154.728286 | 6.120259 | 38.682072 | {
"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": [
[
4.27928957,
0,
0
],
[
2.13964478,
3.70597348,
0
],
[
2.13964478,
1.23532449,
9.75653784
]
],
... | -19.694423 | [
[
-0.05852352,
0.31371973,
0.21856476
],
[
-0.00649735,
-0.00230062,
0.14298199
],
[
-0.11131385,
-0.19739277,
0.19144159
],
[
0.17633472,
-0.11402634,
-0.55298834
]
] | [
-0.827388762,
-0.363630752,
0.65353364,
-0.363681723,
-0.59037577,
0.16951515,
0.653512992,
0.169505235,
-0.055179359
] | matpes-custom_67510f51969bff2ecc001a37 | null | PBE | null | null | [
0.3868017912,
0.1431480278,
0.2966556273,
0.5915167317
] | null | null | [
0.398532,
0.265344,
-0.32936,
-0.334516
] | {
"partial_charges": [
1.187537,
0.481418,
-0.831244,
-0.83771
],
"bond_order_sums": [
3.261911,
2.687089,
3.006046,
3.012702
],
"spin_moments": [
1.205045,
0.022596,
-0.023041,
-0.021426
],
"dipoles": [
[
0.001037,
-0.002546,
-0.00116
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Na",
"Pd",
"Ru"
] | 3 | {
"Na": 2,
"Pd": 2,
"Ru": 4
} | {
"Na": 1,
"Pd": 1,
"Ru": 2
} | NaPdRu2 | ABC2 | Na-Pd-Ru | 143.54174 | 7.670958 | 17.942717 | {
"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": [
[
7.69632258,
0,
0
],
[
0,
7.69632258,
0
],
[
3.84816129,
3.84816129,
2.4233251
]
],
"pbc":... | -41.662679 | [
[
0.09362133,
-0.16216085,
1.38366602
],
[
0.10576663,
0.0853094,
1.17149702
],
[
0.0596087,
0.00774237,
-1.26016931
],
[
-0.29437549,
0.30948296,
-1.0914903
],
[
-0.32513713,
0.16925775,
-0.11829618
],
[
-0.17451671,
-0.2325772... | [
0.038467292,
0.936335746,
-0.457595759,
0.936335683,
0.078993827,
0.703674229,
-0.457596729,
0.703674969,
0.212161532
] | matpes-custom_67510f51969bff2ecc001a38 | null | PBE | null | null | [
1.3962781777,
1.1793513224,
1.2616020891,
1.1720869023,
0.3851705148,
0.2911134096,
0.1883367535,
0.612862643
] | null | null | [
0.266574,
0.2643,
0.024695,
0.029751,
-0.143934,
-0.150238,
-0.146176,
-0.144973
] | {
"partial_charges": [
0.678654,
0.678392,
0.004199,
0.009986,
-0.34699,
-0.336534,
-0.361416,
-0.326293
],
"bond_order_sums": [
1.048698,
1.042769,
3.837438,
3.880857,
4.46586,
4.514948,
4.397143,
4.549843
],
"spin_moments": [
-0.000035,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"K",
"Re",
"Ta"
] | 3 | {
"K": 16,
"Ta": 16,
"Re": 32
} | {
"K": 1,
"Ta": 1,
"Re": 2
} | KTaRe2 | ABC2 | K-Re-Ta | 1,520.779617 | 10.350515 | 23.762182 | {
"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": [
[
11.2175374,
0,
0
],
[
0,
8.78792756,
0
],
[
0,
0,
15.42702874
]
],
"pbc": [
true,
... | -534.500558 | [
[
0.08291906,
-0.25337604,
-0.03315362
],
[
0.18884715,
0.05892812,
0.89851051
],
[
-0.02614724,
-0.60569818,
0.76833929
],
[
0.10925729,
-0.43874974,
-1.50017903
],
[
-0.25319585,
0.58044115,
-0.49451931
],
[
0.20237021,
0.2958... | [
0.021982872,
-0.042112373,
0.450710417,
-0.042112337,
-2.657440235,
0.188685797,
0.450710188,
0.188685672,
-2.950646821
] | matpes-custom_67510f51969bff2ecc001a39 | null | PBE | null | null | [
0.2686524719,
0.9200309266,
0.9787232642,
1.566836179,
0.8034733443,
1.1449009575,
0.8505628193,
1.2644283193,
0.3252871958,
1.5958192405,
1.015821733,
0.8490109311,
0.6702337306,
0.4621021178,
1.1070323138,
0.3600979718,
1.9646723092,
0.827949971,
0.3977401971,
0.9387571215,
... | null | null | [
0.227624,
0.247148,
0.247033,
0.269587,
0.247918,
0.266102,
0.224586,
0.260798,
0.201427,
0.279977,
0.247476,
0.245589,
0.226768,
0.231461,
0.276826,
0.259456,
-0.000173,
0.025801,
0.004063,
-0.017443,
0.005239,
0.024623,
0.02219,
0.047166,
0.0059,
0.010173,
-0.01... | {
"partial_charges": [
0.518927,
0.551028,
0.530582,
0.529294,
0.539046,
0.545967,
0.54542,
0.524198,
0.500276,
0.540195,
0.510783,
0.511889,
0.516548,
0.532547,
0.553129,
0.53889,
0.466402,
0.444574,
0.372542,
0.411917,
0.492331,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"Al",
"K",
"Sc",
"Te"
] | 4 | {
"K": 24,
"Sc": 16,
"Al": 8,
"Te": 48
} | {
"K": 3,
"Sc": 2,
"Al": 1,
"Te": 6
} | K3Sc2AlTe6 | AB2C3D6 | Al-K-Sc-Te | 3,116.584243 | 4.261556 | 32.464419 | {
"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": [
[
14.83194118,
0.00213724,
-0.00104268
],
[
-7.41050938,
12.84798952,
-0.00104268
],
[
-2.47644302,
-4.2879336,
... | -382.810658 | [
[
-0.49527181,
0.57725853,
0.50143074
],
[
0.06438363,
-0.42301171,
-0.19344983
],
[
0.82179207,
-0.4876663,
0.54928431
],
[
0.36541522,
0.02509846,
-0.03052729
],
[
-0.04701778,
0.61585876,
0.15734321
],
[
-0.22792532,
-0.50273... | [
-2.709097097,
-0.09235126,
-0.17185833,
-0.092351454,
-2.784355379,
0.644586798,
-0.171858357,
0.644587018,
-3.439417597
] | matpes-custom_67510f51969bff2ecc001a3a | null | PBE | null | null | [
0.9110183112,
0.4695817238,
1.1022131734,
0.3675460939,
0.6373771016,
0.5534980931,
1.2420435636,
1.1616322653,
0.9731046873,
0.8000680744,
0.9272901172,
0.4686505907,
0.4297854972,
1.3044112147,
0.9432012081,
0.6949800717,
1.0342474392,
0.7428911259,
1.1116836528,
0.5364344959... | null | null | [
0.404379,
0.448849,
0.404342,
0.368195,
0.3731,
0.359306,
0.425494,
0.4397,
0.494829,
0.423716,
0.415724,
0.405752,
0.409981,
0.431509,
0.393572,
0.461413,
0.421483,
0.412451,
0.404326,
0.439214,
0.434633,
0.418357,
0.4422,
0.421781,
0.371634,
0.360268,
0.356368,
... | {
"partial_charges": [
0.743649,
0.729061,
0.745993,
0.718631,
0.735127,
0.727778,
0.773911,
0.759151,
0.773202,
0.777646,
0.71421,
0.70938,
0.699427,
0.777419,
0.686964,
0.727073,
0.715913,
0.739372,
0.714277,
0.775308,
0.798274,
... | {
"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",
"Si",
"Tl"
] | 3 | {
"Tl": 1,
"Si": 2,
"Ag": 1
} | {
"Tl": 1,
"Si": 2,
"Ag": 1
} | TlSi2Ag | ABC2 | Ag-Si-Tl | 88.766916 | 6.891982 | 22.191729 | {
"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": [
[
4.6199109,
-0.03132456,
-0.08157176
],
[
3.62259672,
2.86728984,
-0.08157176
],
[
0.76420879,
0.26293814,
... | -14.002312 | [
[
0.05073583,
0.01504597,
-0.08595077
],
[
-0.37755443,
-0.02890943,
-0.77724107
],
[
0.12269421,
0.30820022,
0.84288907
],
[
0.20412439,
-0.29433675,
0.02030277
]
] | [
-2.575948452,
-0.104563139,
-0.114754066,
-0.104562991,
-2.21708841,
-0.33998445,
-0.114754765,
-0.339984629,
-2.794946155
] | matpes-custom_67510f51969bff2ecc001a3b | null | PBE | null | null | [
0.1009358238,
0.86457318,
0.905816333,
0.3587660679
] | null | null | [
0.09119,
-0.299708,
-0.29349,
0.502008
] | {
"partial_charges": [
0.163872,
-0.179833,
-0.17427,
0.190232
],
"bond_order_sums": [
2.255358,
3.531518,
3.495788,
3.245791
],
"spin_moments": [
0.000558,
0.000174,
0.000176,
0.000048
],
"dipoles": [
[
-0.013291,
-0.003282,
0.007054
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"I",
"Pm",
"Sr"
] | 3 | {
"Sr": 1,
"Pm": 1,
"I": 2
} | {
"Sr": 1,
"Pm": 1,
"I": 2
} | SrPmI2 | ABC2 | I-Pm-Sr | 166.125255 | 4.8622 | 41.531314 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.12367038,
0,
0
],
[
2.06183519,
3.57120331,
0
],
[
2.06183519,
1.1904011,
11.28072835
]
],
... | -12.938514 | [
[
-0.00096447,
-0.01322896,
0.02107785
],
[
-0.127415,
0.6623456,
-0.52270764
],
[
0.07855867,
-0.29981431,
0.24066755
],
[
0.04982079,
-0.34930232,
0.26096224
]
] | [
0.094369748,
0.020862959,
-0.047624815,
0.020862965,
0.15545179,
-0.171694362,
-0.047624817,
-0.171694587,
0.108076153
] | matpes-custom_67510f51969bff2ecc001a3d | null | PBE | null | null | [
0.0249040428,
0.8533226547,
0.3924040707,
0.4388570526
] | null | null | [
0.065215,
0.2445,
-0.161321,
-0.148394
] | {
"partial_charges": [
0.308348,
0.729024,
-0.525526,
-0.511846
],
"bond_order_sums": [
1.877822,
3.018981,
2.392771,
2.172601
],
"spin_moments": [
0.201726,
0.001459,
0.005796,
0.004265
],
"dipoles": [
[
-0.000214,
-0.012607,
0.023536
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Ac",
"Pd",
"Pt",
"Te"
] | 4 | {
"Ac": 6,
"Te": 3,
"Pd": 1,
"Pt": 2
} | {
"Ac": 6,
"Te": 3,
"Pd": 1,
"Pt": 2
} | Ac6Te3PdPt2 | AB2C3D6 | Ac-Pd-Pt-Te | 417.460698 | 8.915599 | 34.788392 | {
"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": [
[
7.71543694,
-0.00001206,
0.0016493
],
[
-3.85585103,
6.68284221,
0.0016493
],
[
-1.28558201,
-2.22597097,
... | -65.799573 | [
[
0.76793099,
-0.66316806,
-0.42726679
],
[
0.62708271,
0.44673435,
-0.24839874
],
[
-0.26962668,
-0.50552612,
-0.93333143
],
[
0.18609205,
0.52791045,
-0.06297329
],
[
-0.26096613,
0.09212172,
0.52891962
],
[
0.25822573,
0.3287... | [
-0.618105329,
0.124364436,
0.235270004,
0.124364481,
-0.98017029,
-0.11644116,
0.235270128,
-0.11644146,
-0.509873712
] | matpes-custom_67510f51969bff2ecc001a3e | null | PBE | null | null | [
1.1009390496,
0.8090155985,
1.0951542187,
0.563280862,
0.5969469798,
0.4239848749,
0.7962483846,
0.5153989918,
0.5393520307,
1.3208634574,
0.8475575221,
0.2744740501
] | null | null | [
0.125881,
0.178601,
0.222537,
0.147127,
0.226342,
0.156557,
-0.296602,
-0.282378,
-0.307323,
0.045765,
-0.108767,
-0.10774
] | {
"partial_charges": [
1.098586,
1.05348,
1.072338,
1.091125,
1.033566,
1.048133,
-0.884959,
-0.906617,
-0.882696,
-1.065629,
-1.340809,
-1.316518
],
"bond_order_sums": [
3.65125,
3.41141,
3.331604,
3.527894,
3.196115,
3.445197,
2.748114,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"N",
"O",
"Pb",
"S"
] | 4 | {
"Pb": 12,
"S": 12,
"N": 24,
"O": 12
} | {
"Pb": 1,
"S": 1,
"N": 2,
"O": 1
} | PbSN2O | ABCD2 | N-O-Pb-S | 789.562418 | 7.149183 | 13.159374 | {
"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": [
[
8.2893571,
0,
0
],
[
0,
8.2893571,
0
],
[
0,
0,
11.4906546
]
],
"pbc": [
true,
... | -268.116084 | [
[
-3.15058477,
2.06305156,
1.74184755
],
[
-2.34751343,
-2.59517372,
4.21578108
],
[
-3.77265873,
-3.13182739,
2.70134274
],
[
3.06261555,
-3.38719547,
-0.63362643
],
[
0.23155149,
0.12774285,
3.15480879
],
[
-5.45900291,
-0.195... | [
-25.191664788,
0.782716237,
-1.171163671,
0.782715776,
-22.771421807,
2.697097595,
-1.171163607,
2.697097465,
-23.777701469
] | matpes-custom_67510f51969bff2ecc001a3f | null | PBE | null | null | [
4.149264877,
5.4789192416,
5.5980844307,
4.6102266335,
3.1658731544,
5.5646540095,
4.0993686204,
4.6426806549,
4.0675299716,
0.879244831,
1.923032846,
1.9967324443,
13.5449987157,
2.265628389,
4.6246818891,
1.5997230796,
4.1208083218,
5.1438215567,
0.6932933865,
6.0256953518,
... | null | null | [
0.482191,
0.588721,
0.555198,
0.492774,
0.592957,
0.50673,
0.658222,
0.497992,
0.636292,
0.462922,
0.473001,
0.607356,
0.348899,
-0.032391,
0.311892,
-0.040029,
0.289897,
0.151148,
0.15012,
0.25189,
0.21998,
0.322928,
0.295407,
0.182134,
-0.156249,
-0.307356,
-0.3... | {
"partial_charges": [
0.786809,
0.838793,
0.870406,
0.67897,
0.928005,
0.72616,
0.945083,
0.72806,
0.784548,
0.75005,
0.749437,
0.867685,
0.509241,
-0.216933,
0.348921,
-0.154432,
0.447395,
0.140643,
0.165123,
0.307612,
0.278537,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"As",
"Ba",
"N",
"Te"
] | 4 | {
"Ba": 1,
"Te": 2,
"As": 1,
"N": 1
} | {
"Ba": 1,
"Te": 2,
"As": 1,
"N": 1
} | BaTe2AsN | ABCD2 | As-Ba-N-Te | 139.553497 | 5.728809 | 27.910699 | {
"crystal_system": "monoclinic",
"symbol": "Pm",
"number": 6,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.06736219,
0,
0
],
[
0,
6.06736219,
0
],
[
0,
0,
3.79088737
]
],
"pbc": [
true,
... | -21.285609 | [
[
-0.07766212,
-0.12471697,
0.04742811
],
[
0.09342982,
0.23912454,
-0.0015657
],
[
-0.03937585,
0.08239499,
0.02685529
],
[
-0.00679646,
-0.20811497,
0.13665404
],
[
0.03040461,
0.01131242,
-0.20937174
]
] | [
-1.161293313,
0.010019975,
0.017818015,
0.010019986,
-1.199936304,
-0.017270826,
0.017818029,
-0.017270815,
2.483595478
] | matpes-custom_67510f51969bff2ecc001a40 | null | PBE | null | null | [
0.154386376,
0.2567335746,
0.0951871763,
0.2490629624,
0.2118700938
] | null | null | [
0.279482,
-0.10514,
-0.106434,
0.327827,
-0.395735
] | {
"partial_charges": [
1.109906,
-0.603876,
-0.605886,
0.79633,
-0.696474
],
"bond_order_sums": [
1.846143,
2.308719,
2.308598,
3.689517,
2.640358
],
"spin_moments": [
0.000509,
0.010713,
0.010434,
0.005608,
0.01561
],
"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
} |
60 | [
"Cd",
"N",
"Os",
"Re"
] | 4 | {
"Cd": 12,
"Re": 12,
"Os": 12,
"N": 24
} | {
"Cd": 1,
"Re": 1,
"Os": 1,
"N": 2
} | CdReOsN2 | ABCD2 | Cd-N-Os-Re | 973.046013 | 10.584518 | 16.217434 | {
"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": [
[
11.67604218,
0,
0
],
[
0,
10.70615006,
0
],
[
0,
0,
7.78402812
]
],
"pbc": [
true,
... | -372.721297 | [
[
-1.29568376,
-2.0379986,
0.41344742
],
[
7.74091398,
7.49799062,
-3.27546121
],
[
-6.79339605,
3.01053576,
-6.25964729
],
[
0.36148737,
0.70721793,
0.39813432
],
[
-0.30449882,
2.35007565,
-0.378949
],
[
-0.73570969,
-1.327815... | [
-10.341890821,
-0.213430104,
-4.457892715,
-0.213431562,
-13.022430946,
1.761964865,
-4.457897793,
1.76196921,
-18.262866948
] | matpes-custom_67510f51969bff2ecc001a41 | null | PBE | null | null | [
2.4501374387,
11.2636698603,
9.7157984566,
0.888448792,
2.3998286265,
1.576833459,
11.4279254138,
1.2323349774,
0.7214073546,
2.7291423593,
1.6610869258,
8.5299798001,
1.527614361,
25.7520182917,
5.8046861226,
6.3184567471,
3.8176383813,
5.0570352144,
3.3648191443,
2.8326832516... | null | null | [
0.379949,
1.004406,
0.554514,
0.400938,
0.405769,
0.374013,
0.651297,
0.334391,
0.405885,
0.791909,
0.463005,
0.926938,
0.400989,
0.71344,
0.147743,
-0.02988,
0.482336,
0.291094,
0.14465,
0.44084,
0.673154,
0.417449,
0.237824,
0.495354,
0.035281,
0.168457,
-0.0505... | {
"partial_charges": [
0.419724,
1.017431,
0.51115,
0.44359,
0.552382,
0.527667,
0.454609,
0.432219,
0.522126,
0.810311,
0.644769,
0.865986,
0.472449,
0.651709,
0.338723,
-0.049289,
0.408794,
0.422816,
0.277587,
0.568738,
0.48289,
... | {
"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",
"Nd",
"Ru",
"Tb"
] | 4 | {
"Tb": 1,
"Nd": 1,
"Ru": 1,
"Br": 1
} | {
"Tb": 1,
"Nd": 1,
"Ru": 1,
"Br": 1
} | TbNdRuBr | ABCD | Br-Nd-Ru-Tb | 109.651308 | 7.331747 | 27.412827 | {
"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": [
[
4.01206364,
-0.0031734,
0.00164467
],
[
-2.0078991,
3.47953592,
-0.00021414
],
[
-2.00133897,
-1.1559073,
... | -22.863873 | [
[
-0.08834855,
-0.35844682,
0.71537442
],
[
-0.02006054,
-0.61325469,
-0.44021396
],
[
0.17212169,
1.04739709,
-0.39446972
],
[
-0.0637126,
-0.07569557,
0.11930926
]
] | [
-2.178937462,
0.143665905,
0.162469064,
0.143666002,
-1.34039847,
0.00120182,
0.162468783,
0.00119875,
-1.891278995
] | matpes-custom_67510f51969bff2ecc001a42 | null | PBE | null | null | [
0.8050156209,
0.7551636052,
1.1323748939,
0.1549961749
] | null | null | [
0.292144,
0.247455,
-0.40596,
-0.133638
] | {
"partial_charges": [
1.258121,
1.139947,
-1.786518,
-0.61155
],
"bond_order_sums": [
3.326891,
3.33503,
5.312878,
1.552557
],
"spin_moments": [
0.001181,
0.001811,
0.001342,
0.000131
],
"dipoles": [
[
0.007953,
0.025024,
-0.033001
... | {
"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",
"Ba",
"Hg",
"Sb"
] | 4 | {
"Ba": 1,
"Hg": 2,
"Sb": 1,
"Au": 1
} | {
"Ba": 1,
"Hg": 2,
"Sb": 1,
"Au": 1
} | BaHg2SbAu | ABCD2 | Au-Ba-Hg-Sb | 165.173699 | 8.618018 | 33.03474 | {
"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": [
[
5.35579477,
0,
0
],
[
0,
5.35579477,
0
],
[
0,
0,
5.75828349
]
],
"pbc": [
true,
... | -11.094517 | [
[
0.1019221,
-0.0988542,
0.04296187
],
[
-0.04370961,
0.07855768,
0.02300419
],
[
0.7856679,
-0.03161639,
0.01553317
],
[
-0.18378892,
0.14388328,
-0.09991838
],
[
-0.66009147,
-0.09197038,
0.01841915
]
] | [
-0.580267766,
0.124690067,
-0.040554617,
0.124690114,
-0.109545903,
-0.030968422,
-0.040554675,
-0.03096847,
-0.202154402
] | matpes-custom_67510f51969bff2ecc001a43 | null | PBE | null | null | [
0.1483441593,
0.0927956456,
0.7864571982,
0.2538984995,
0.6667222545
] | null | null | [
0.090443,
0.095374,
0.097079,
-0.346094,
0.063198
] | {
"partial_charges": [
1.087142,
-0.146377,
-0.142223,
-0.815562,
0.01702
],
"bond_order_sums": [
1.562455,
2.435535,
2.463561,
2.967997,
4.112371
],
"spin_moments": [
0.000354,
0.0003,
0.000313,
0.000197,
0.000287
],
"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 | [
"Ba",
"Ni",
"P"
] | 3 | {
"Ba": 1,
"Ni": 1,
"P": 2
} | {
"Ba": 1,
"Ni": 1,
"P": 2
} | BaNiP2 | ABC2 | Ba-Ni-P | 84.742064 | 5.054937 | 21.185516 | {
"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": [
[
4.37325934,
0,
0
],
[
0,
4.37454166,
0
],
[
0,
0,
4.42956673
]
],
"pbc": [
true,
... | -18.213521 | [
[
-0.6038129,
0.0160854,
-0.94283645
],
[
0.42721576,
0.36113464,
-0.74675173
],
[
1.71824372,
1.5020709,
0.81613277
],
[
-1.54164658,
-1.87929094,
0.87345541
]
] | [
-6.292484524,
-7.985029324,
0.953875458,
-7.985029085,
-6.224895627,
1.297675122,
0.9538752,
1.297675641,
-2.941480144
] | matpes-custom_67510f51969bff2ecc001a44 | null | PBE | null | null | [
1.1197273462,
0.9330432359,
2.4237679691,
2.5828923648
] | null | null | [
0.682889,
0.246608,
-0.479917,
-0.449579
] | {
"partial_charges": [
1.004388,
-0.177178,
-0.414203,
-0.413007
],
"bond_order_sums": [
2.881755,
3.331076,
3.418993,
3.291529
],
"spin_moments": [
0.000046,
-0.000115,
0.000041,
0.000064
],
"dipoles": [
[
0.016565,
-0.00077,
0.034852
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Br",
"Mn"
] | 2 | {
"Mn": 8,
"Br": 8
} | {
"Mn": 1,
"Br": 1
} | MnBr | AB | Br-Mn | 449.785584 | 3.982528 | 28.111599 | {
"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": [
[
11.22788451,
1e-8,
0
],
[
-1e-8,
11.22788451,
0
],
[
0,
0,
3.56787523
]
],
"pbc": [
... | -86.825317 | [
[
-0.88758522,
0.7743549,
-0.00922982
],
[
-0.29997446,
-0.1927887,
-0.12953079
],
[
0.52145474,
0.4344342,
-0.31092859
],
[
-0.53458953,
-0.22804492,
-0.20621914
],
[
0.22872228,
-0.43526198,
0.53410234
],
[
-0.67256759,
0.0585... | [
0.043307317,
0.272848294,
-0.187918575,
0.272852502,
0.046195518,
-0.098766513,
-0.187931729,
-0.098775193,
0.079815165
] | matpes-custom_67510f51969bff2ecc001a45 | null | PBE | null | null | [
1.1779296344,
0.3793815824,
0.7465418328,
0.6166982932,
0.7259698218,
0.7001418306,
0.6812868407,
1.4212502823,
0.4285686698,
0.4439322065,
0.2267097348,
0.3834963559,
0.2221247016,
0.2991507249,
0.1629325796,
0.4566357898
] | null | null | [
0.005846,
0.058336,
0.042783,
0.030027,
0.033329,
0.033857,
0.036575,
0.03415,
-0.029204,
-0.037736,
-0.032656,
-0.028208,
-0.038414,
-0.024692,
-0.057106,
-0.026885
] | {
"partial_charges": [
-0.045399,
0.06793,
0.016568,
-0.017024,
-0.006466,
-0.014292,
0.031975,
-0.008857,
-0.007046,
-0.015416,
0.001927,
0.016078,
-0.009753,
0.032799,
-0.064996,
0.021974
],
"bond_order_sums": [
4.297954,
3.926482,
4.04... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cr",
"Ni",
"O",
"Sr"
] | 4 | {
"Sr": 2,
"Cr": 1,
"Ni": 1,
"O": 1
} | {
"Sr": 2,
"Cr": 1,
"Ni": 1,
"O": 1
} | Sr2CrNiO | ABCD2 | Cr-Ni-O-Sr | 128.305581 | 3.907583 | 25.661116 | {
"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": [
[
5.89936167,
0,
0
],
[
0,
3.68668051,
0
],
[
0,
0,
5.89936167
]
],
"pbc": [
true,
... | -17.778882 | [
[
0.09869073,
0.00915642,
-0.34698302
],
[
-1.04181408,
0.16943697,
0.17347926
],
[
-0.07622428,
0.16774377,
-0.16069517
],
[
1.14638184,
-1.21737466,
0.14984059
],
[
-0.12703422,
0.8710375,
0.18435834
]
] | [
-1.872810946,
0.201740389,
0.662888497,
0.201567783,
0.248108599,
-0.190271617,
0.662923811,
-0.189943079,
-0.852509184
] | matpes-custom_67510f51969bff2ecc001a46 | null | PBE | null | null | [
0.3608613534,
1.0696637405,
0.2444811872,
1.6788819459,
0.8993508865
] | null | null | [
0.171946,
0.163244,
0.080095,
0.093763,
-0.509048
] | {
"partial_charges": [
0.872938,
0.871739,
-0.770018,
-0.150198,
-0.824462
],
"bond_order_sums": [
1.789537,
1.900551,
2.087956,
3.31115,
2.468526
],
"spin_moments": [
0.122728,
0.111947,
5.041785,
0.559141,
-0.014034
],
"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 | [
"As",
"K",
"Mo",
"Nb"
] | 4 | {
"K": 1,
"Nb": 1,
"Mo": 2,
"As": 1
} | {
"K": 1,
"Nb": 1,
"Mo": 2,
"As": 1
} | KNbMo2As | ABCD2 | As-K-Mo-Nb | 115.967867 | 5.710491 | 23.193573 | {
"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": [
[
4.85086261,
0,
0
],
[
0,
4.85086261,
0
],
[
0,
0,
4.92832934
]
],
"pbc": [
true,
... | -30.783907 | [
[
-0.15587896,
-0.30928777,
0.30019647
],
[
-0.35126291,
0.04886544,
-1.16841318
],
[
-0.31586494,
0.0479629,
-0.14139305
],
[
2.16253616,
0.01549441,
-0.12997247
],
[
-1.33952935,
0.19696503,
1.13958223
]
] | [
0.259004485,
-0.138868881,
-0.178013094,
-0.138868866,
0.627342728,
-0.143602407,
-0.178013662,
-0.143602518,
-1.257042638
] | matpes-custom_67510f51969bff2ecc001a47 | null | PBE | null | null | [
0.458339498,
1.2210498853,
0.349375292,
2.166493841,
1.7696840852
] | null | null | [
0.172241,
0.320347,
0.225137,
0.233476,
-0.951201
] | {
"partial_charges": [
0.399962,
0.335355,
-0.013208,
-0.014137,
-0.707971
],
"bond_order_sums": [
1.493734,
3.903276,
4.128028,
4.193196,
6.466232
],
"spin_moments": [
0.003525,
-1.053198,
1.375724,
1.096224,
-0.013418
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Au",
"Pb",
"Te"
] | 3 | {
"Te": 2,
"Pb": 4,
"Au": 4
} | {
"Te": 1,
"Pb": 2,
"Au": 2
} | Te(PbAu)2 | AB2C2 | Au-Pb-Te | 261.876197 | 11.869376 | 26.18762 | {
"crystal_system": "orthorhombic",
"symbol": "Pmc2_1",
"number": 26,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.77146768,
0,
0
],
[
0,
7.77146768,
0
],
[
0,
0,
4.33600661
]
],
"pbc": [
true,
... | -34.385262 | [
[
0.0462414,
-0.06460295,
-0.00305632
],
[
0.01269564,
-0.04448674,
-0.00411574
],
[
0.04998743,
0.04331776,
0.00969675
],
[
0.03111615,
-0.08723159,
-0.04892779
],
[
-0.07544201,
0.04877032,
0.02903715
],
[
-0.02711543,
0.03857... | [
-0.230807795,
0.021391337,
-0.001761338,
0.021391238,
-0.353527081,
0.015631139,
-0.001761275,
0.015631151,
-0.147196499
] | matpes-custom_67510f51969bff2ecc001a48 | null | PBE | null | null | [
0.0795056559,
0.0464455447,
0.0668520639,
0.1047448983,
0.0944097297,
0.0471587012,
0.0388238073,
0.18311365,
0.0515533873,
0.1543007451
] | null | null | [
-0.116543,
-0.11831,
-0.003295,
-0.000297,
-0.001361,
-0.000742,
0.059589,
0.05564,
0.061343,
0.063976
] | {
"partial_charges": [
-0.180011,
-0.193265,
0.359419,
0.357511,
0.362546,
0.3573,
-0.261954,
-0.265939,
-0.270806,
-0.264801
],
"bond_order_sums": [
2.980616,
2.899758,
2.675606,
2.654537,
2.67344,
2.659849,
3.05136,
3.03564,
3.077129,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"H",
"In",
"Ti"
] | 3 | {
"Ti": 4,
"In": 4,
"H": 4
} | {
"Ti": 1,
"In": 1,
"H": 1
} | TiInH | ABC | H-In-Ti | 183.563093 | 5.923163 | 15.296924 | {
"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": [
[
7.29134494,
0,
0
],
[
0,
3.09354582,
0
],
[
0,
0,
8.13806528
]
],
"pbc": [
true,
... | -55.449992 | [
[
-0.60472166,
-0.43589905,
-0.60690707
],
[
-0.1475716,
-0.70975146,
-0.2828161
],
[
1.01557738,
-0.54746913,
-0.28586344
],
[
-0.42550308,
-0.38592566,
-0.00620234
],
[
0.18469578,
-0.46261813,
0.55950506
],
[
0.35144694,
0.32... | [
-0.789486072,
-0.042840508,
-1.948477012,
-0.042841018,
-0.84294479,
0.409563766,
-1.948479308,
0.409565088,
-0.891568243
] | matpes-custom_67510f51969bff2ecc001a49 | null | PBE | null | null | [
0.9612660711,
0.7781448827,
1.1886285246,
0.5744823367,
0.7491154634,
0.5770389681,
0.3881352894,
0.9996162744,
0.5962902298,
0.460591,
0.3630658364,
0.6514902826
] | null | null | [
0.385955,
0.347913,
0.398773,
0.346663,
-0.259169,
-0.210558,
-0.213559,
-0.239396,
-0.135812,
-0.134425,
-0.144212,
-0.142173
] | {
"partial_charges": [
0.822314,
0.74603,
0.759776,
0.686862,
-0.378149,
-0.287689,
-0.31175,
-0.28848,
-0.420879,
-0.431453,
-0.45156,
-0.445022
],
"bond_order_sums": [
3.071317,
3.117552,
3.022111,
3.062507,
3.24337,
3.234621,
3.095755,... | {
"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",
"Li",
"Si"
] | 3 | {
"Ba": 24,
"Li": 24,
"Si": 24
} | {
"Ba": 1,
"Li": 1,
"Si": 1
} | BaLiSi | ABC | Ba-Li-Si | 2,061.512117 | 3.33192 | 28.632113 | {
"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": [
[
10.501656,
0,
0
],
[
0,
17.83153972,
0
],
[
0,
0,
11.00878166
]
],
"pbc": [
true,
... | -200.223642 | [
[
1.76999529,
0.98295412,
0.83800496
],
[
0.69783614,
-0.57225334,
0.12108399
],
[
-0.20870409,
0.10004351,
-0.43870377
],
[
0.21496231,
0.0050898,
-1.9759615
],
[
0.50313176,
0.35329143,
-0.86339006
],
[
-0.3779066,
-0.24388273... | [
-4.927244739,
-0.138055097,
0.411671851,
-0.138055224,
-0.076705816,
0.183556488,
0.411671878,
0.183556806,
-2.44133036
] | matpes-custom_67510f51969bff2ecc001a4a | null | PBE | null | null | [
2.1911947521,
0.9105550483,
0.4960111883,
1.9876263608,
1.0599050892,
0.6989597156,
0.9813538244,
0.5326205018,
1.5139210935,
1.0341845893,
1.5387153757,
1.8382259934,
1.6737814065,
1.8284778711,
2.4609906006,
0.6194080912,
2.2560504555,
0.4147653184,
0.9850852728,
2.132075409,... | null | null | [
0.291138,
0.297853,
0.261047,
0.464535,
0.276863,
0.28949,
0.261694,
0.310561,
0.224083,
0.148724,
0.242329,
0.231026,
0.264759,
0.214699,
0.172102,
0.293554,
0.265445,
0.230219,
0.364887,
0.169446,
0.213432,
0.305123,
0.397877,
0.170677,
0.177472,
0.192105,
0.168... | {
"partial_charges": [
0.575181,
0.653311,
0.52946,
0.772621,
0.488094,
0.571871,
0.518364,
0.66383,
0.593342,
0.414031,
0.543019,
0.540265,
0.623697,
0.479233,
0.400745,
0.536831,
0.603932,
0.511901,
0.479373,
0.319514,
0.514955,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"I",
"Sb",
"Tl",
"W"
] | 4 | {
"Tl": 1,
"Sb": 1,
"W": 1,
"I": 2
} | {
"Tl": 1,
"Sb": 1,
"W": 1,
"I": 2
} | TlSbWI2 | ABCD2 | I-Sb-Tl-W | 177.752795 | 7.135229 | 35.550559 | {
"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": [
[
5.82208732,
0,
0
],
[
0,
5.82208732,
0
],
[
0,
0,
5.24395565
]
],
"pbc": [
true,
... | -20.128991 | [
[
-0.06365621,
-0.02510215,
-0.03858427
],
[
0.06068349,
-0.23086025,
1.12837994
],
[
-0.09976081,
0.06917209,
-0.87521866
],
[
0.00734519,
0.36912958,
-0.22345474
],
[
0.09538834,
-0.18233927,
0.00887772
]
] | [
0.397222408,
0.0708943,
0.165459704,
0.070893875,
-0.397434875,
-0.07628809,
0.165459595,
-0.076288007,
-1.589290133
] | matpes-custom_67510f51969bff2ecc001a4b | null | PBE | null | null | [
0.0785555657,
1.1533517373,
0.8835975894,
0.4315583616,
0.20597417
] | null | null | [
0.225754,
-0.314541,
0.375511,
-0.152467,
-0.134257
] | {
"partial_charges": [
0.552597,
-0.335719,
0.407323,
-0.326215,
-0.297986
],
"bond_order_sums": [
1.162307,
3.467683,
4.73361,
2.341591,
2.308587
],
"spin_moments": [
-0.000705,
-0.234225,
1.968193,
0.112256,
0.089518
],
"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 | [
"B",
"Cl",
"Ir"
] | 3 | {
"B": 3,
"Ir": 1,
"Cl": 1
} | {
"B": 3,
"Ir": 1,
"Cl": 1
} | B3IrCl | ABC3 | B-Cl-Ir | 72.983128 | 5.917959 | 14.596626 | {
"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": [
[
4.1790172,
0,
0
],
[
0,
4.1790172,
0
],
[
0,
0,
4.1790172
]
],
"pbc": [
true,
... | -26.586176 | [
[
-0.04961248,
0.48418606,
0.56994983
],
[
0.02509575,
0.38207193,
-0.37375117
],
[
-0.85849596,
0.3708722,
0.57197694
],
[
0.8833951,
-1.6892736,
-1.26069777
],
[
-0.00038242,
0.45214341,
0.49252216
]
] | [
1.429532547,
0.740797444,
0.686275902,
0.74079973,
1.392641329,
1.219188755,
0.686270472,
1.219211259,
2.262655081
] | matpes-custom_67510f51969bff2ecc001a4c | null | PBE | null | null | [
0.749493394,
0.5350688679,
1.0962295024,
2.2854739258,
0.6685894761
] | null | null | [
-0.230378,
-0.232481,
-0.23554,
0.770307,
-0.071908
] | {
"partial_charges": [
0.209471,
0.205567,
0.22558,
-0.403892,
-0.236726
],
"bond_order_sums": [
2.800812,
2.800413,
2.79208,
6.101696,
1.523455
],
"spin_moments": [
0.000022,
0.000031,
-0.000074,
-0.000069,
-0.000045
],
"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 | [
"Ac",
"Ce",
"La"
] | 3 | {
"Ac": 2,
"La": 1,
"Ce": 1
} | {
"Ac": 2,
"La": 1,
"Ce": 1
} | Ac2LaCe | ABC2 | Ac-Ce-La | 154.427678 | 7.882077 | 38.606919 | {
"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": [
[
3.79984633,
0,
0
],
[
0,
3.79984633,
0
],
[
0,
0,
10.69530251
]
],
"pbc": [
true,
... | -18.332332 | [
[
0.04836058,
-0.25428649,
-0.34493408
],
[
0.10391037,
-0.4246936,
-0.27353182
],
[
-0.22964998,
0.23528515,
0.41402415
],
[
0.07737903,
0.44369494,
0.20444175
]
] | [
-0.636932098,
0.056656733,
0.353013314,
0.056656747,
-0.732310781,
-0.246436611,
0.353014414,
-0.246437606,
0.02587203
] | matpes-custom_67510f51969bff2ecc001a4d | null | PBE | null | null | [
0.4312538513,
0.5157341131,
0.5286910363,
0.494620201
] | null | null | [
-0.046329,
-0.003566,
0.047397,
0.002497
] | {
"partial_charges": [
-0.020973,
-0.001313,
0.021904,
0.000382
],
"bond_order_sums": [
3.610348,
3.411494,
2.96784,
3.329341
],
"spin_moments": [
0.038456,
0.014595,
0.060654,
1.043673
],
"dipoles": [
[
-0.007888,
0.020616,
-0.009381
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Os",
"Sr",
"Ta"
] | 3 | {
"Sr": 1,
"Ta": 1,
"Os": 2
} | {
"Sr": 1,
"Ta": 1,
"Os": 2
} | SrTaOs2 | ABC2 | Os-Sr-Ta | 82.011727 | 13.141244 | 20.502932 | {
"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": [
[
4.15984055,
0,
0
],
[
0,
2.95214114,
0.01585352
],
[
0,
1.51186592,
6.68636105
]
],
"pbc"... | -33.681817 | [
[
-0.27476695,
0.0378817,
0.96895051
],
[
1.19147914,
-0.10341192,
-1.16219149
],
[
-0.91399505,
-0.50224415,
1.66630149
],
[
-0.00271714,
0.56777437,
-1.47306051
]
] | [
-7.096777556,
1.302893017,
1.547552253,
1.302892237,
-4.708311592,
2.060225691,
1.547552722,
2.060221813,
-8.4820675
] | matpes-custom_67510f51969bff2ecc001a4e | null | PBE | null | null | [
1.0078675463,
1.6676347399,
1.965756036,
1.5786964193
] | null | null | [
0.024446,
0.067518,
-0.060333,
-0.031632
] | {
"partial_charges": [
0.80948,
0.56795,
-0.748746,
-0.628684
],
"bond_order_sums": [
2.379758,
5.517687,
5.783136,
5.415323
],
"spin_moments": [
0.000141,
0.000052,
0.000182,
0.000097
],
"dipoles": [
[
0.006596,
-0.00471,
-0.021631
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Cd",
"Cl",
"Rh",
"Si"
] | 4 | {
"Cd": 18,
"Si": 18,
"Rh": 18,
"Cl": 18
} | {
"Cd": 1,
"Si": 1,
"Rh": 1,
"Cl": 1
} | CdSiRhCl | ABCD | Cd-Cl-Rh-Si | 1,345.466548 | 6.194798 | 18.687035 | {
"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": [
[
9.35286729,
0,
0.00609903
],
[
0,
9.175377,
0
],
[
-3.04470047,
0,
15.67650387
]
],
"pbc"... | -297.667519 | [
[
0.95334428,
-0.09589047,
0.8304785
],
[
0.49106155,
-1.21299966,
-0.8213254
],
[
-0.90895731,
0.14925064,
0.46938985
],
[
-0.88464873,
0.52731308,
0.89616608
],
[
-0.78259489,
0.54517998,
-0.17768124
],
[
-1.51099028,
-0.36370... | [
-5.321013477,
0.033627921,
1.694758997,
0.033627655,
-5.996211699,
-1.011380697,
1.69475907,
-1.01138104,
-1.167871298
] | matpes-custom_67510f51969bff2ecc001a50 | null | PBE | null | null | [
1.2679727274,
1.5450194283,
1.033830729,
1.3652018542,
0.970178641,
1.6261414429,
0.6728446368,
0.7406725371,
0.8423112537,
0.3767888967,
0.8441995907,
1.8717768202,
0.8070598587,
1.6268253799,
1.0243022379,
1.2652213532,
0.6010431318,
0.5989681356,
1.0973736142,
2.6861139224,
... | null | null | [
0.176571,
0.275933,
0.17959,
0.230584,
0.17779,
0.218448,
0.239961,
0.216657,
0.228364,
0.237224,
0.238926,
0.242234,
0.231173,
0.237237,
0.22341,
0.199398,
0.220372,
0.205502,
-0.309414,
-0.546801,
-0.293276,
-0.549688,
-0.297496,
-0.449534,
-0.494823,
-0.379786,
... | {
"partial_charges": [
0.203515,
0.247349,
0.257503,
0.249012,
0.20502,
0.257387,
0.307363,
0.279134,
0.279541,
0.29395,
0.323315,
0.245438,
0.237371,
0.263366,
0.251601,
0.260027,
0.294205,
0.273088,
0.272258,
0.288006,
0.386667,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Os",
"Zr"
] | 2 | {
"Zr": 1,
"Os": 5
} | {
"Zr": 1,
"Os": 5
} | ZrOs5 | AB5 | Os-Zr | 92.504924 | 18.711466 | 15.417487 | {
"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": [
[
1.40003852,
5.11318979,
-0.0089131
],
[
-1.40003852,
5.11318979,
-0.0089131
],
[
0,
1.64530104,
6.45817... | -64.261754 | [
[
-0.36658953,
0.48615283,
-0.97588265
],
[
-0.06445812,
0.35264358,
1.9107457
],
[
-0.14461032,
-0.41521103,
-0.35497479
],
[
-0.75443172,
0.3218965,
-1.96726023
],
[
-0.8908091,
-0.55234924,
0.38684044
],
[
2.22089879,
-0.1931... | [
-2.349208893,
-1.60138267,
-0.663784064,
-1.601382995,
-3.745404362,
2.362571278,
-0.663785877,
2.362569645,
-6.208295185
] | matpes-custom_67510f51969bff2ecc001a51 | null | PBE | null | null | [
1.1502518873,
1.9440837106,
0.565083574,
2.1314073729,
1.1172627541,
2.4435128383
] | null | null | [
0.163589,
-0.074456,
-0.040461,
-0.009368,
-0.018714,
-0.020589
] | {
"partial_charges": [
0.728083,
-0.377938,
-0.149536,
-0.034491,
-0.085785,
-0.080334
],
"bond_order_sums": [
4.43574,
5.554867,
5.598026,
5.507023,
5.731214,
5.788557
],
"spin_moments": [
0.000032,
0.000095,
0.000067,
0.000086,
0.000065,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
3 | [
"Ni",
"Pt",
"Sc"
] | 3 | {
"Sc": 1,
"Ni": 1,
"Pt": 1
} | {
"Sc": 1,
"Ni": 1,
"Pt": 1
} | ScNiPt | ABC | Ni-Pt-Sc | 46.49571 | 10.668905 | 15.49857 | {
"crystal_system": "orthorhombic",
"symbol": "Imm2",
"number": 44,
"point_group": "mm2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.90474484,
0.01884666,
-0.00959736
],
[
2.62727029,
4.14177837,
0.00959737
],
[
-3.50459555,
-2.55354749,
... | -19.843439 | [
[
0.12715884,
0.00429426,
0.05873574
],
[
-0.04195782,
0.00333403,
-0.01140446
],
[
-0.08520102,
-0.00762829,
-0.04733129
]
] | [
0.490098577,
-0.025456365,
0.071042605,
-0.025455945,
0.179912285,
0.029097684,
0.07104237,
0.029096962,
0.719986982
] | matpes-custom_67510f51969bff2ecc001a52 | null | PBE | null | null | [
0.1401345725,
0.043607753,
0.0977632632
] | null | null | [
-0.023568,
-0.071364,
0.094932
] | {
"partial_charges": [
0.944829,
-0.386998,
-0.557831
],
"bond_order_sums": [
2.854023,
3.231834,
4.120201
],
"spin_moments": [
0.000003,
0.000182,
-0.000002
],
"dipoles": [
[
0.01263,
0.005933,
0.000776
],
[
-0.18688,
-0.102279... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"K",
"Pd",
"Sb"
] | 3 | {
"K": 2,
"Sb": 4,
"Pd": 8
} | {
"K": 1,
"Sb": 2,
"Pd": 4
} | K(SbPd2)2 | AB2C4 | K-Pd-Sb | 288.739678 | 8.146833 | 20.624263 | {
"crystal_system": "tetragonal",
"symbol": "P4_2/mnm",
"number": 136,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.14252185,
0,
0
],
[
0,
8.34873796,
0
],
[
0,
0,
8.34873796
]
],
"pbc": [
true,
... | -65.965653 | [
[
-0.00994305,
-0.0853744,
-0.00056153
],
[
-0.02779862,
-0.06348853,
-0.03860893
],
[
-0.0362032,
0.04950191,
-0.1621511
],
[
0.04182352,
0.02789821,
-0.02948042
],
[
-0.22000575,
0.10638482,
0.2632379
],
[
0.06631989,
0.065191... | [
0.0732674,
-0.108282413,
-0.07119967,
-0.108282458,
-0.044377075,
0.119531628,
-0.071199621,
0.119531717,
-0.054595148
] | matpes-custom_67510f51969bff2ecc001a53 | null | PBE | null | null | [
0.0859532881,
0.0793360334,
0.1733611549,
0.0582804608,
0.3591858181,
0.1141325756,
0.2858224665,
0.1741471168,
0.1546613047,
0.0852405794,
0.2898904786,
0.1541533487,
0.2777038676,
0.2545205688
] | null | null | [
0.412633,
0.424395,
-0.611382,
-0.60346,
-0.611857,
-0.618654,
0.203166,
0.200287,
0.197499,
0.204383,
0.2025,
0.200638,
0.204277,
0.195577
] | {
"partial_charges": [
0.667407,
0.670632,
-0.287584,
-0.291897,
-0.292025,
-0.284553,
-0.022656,
-0.021329,
-0.02546,
-0.013535,
-0.026586,
-0.021966,
-0.020704,
-0.029742
],
"bond_order_sums": [
1.179934,
1.19094,
4.589322,
4.570447,
4.... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Ac",
"La",
"Rh"
] | 3 | {
"Ac": 6,
"La": 4,
"Rh": 6
} | {
"Ac": 3,
"La": 2,
"Rh": 3
} | Ac3La2Rh3 | A2B3C3 | Ac-La-Rh | 567.73851 | 7.414607 | 35.483657 | {
"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": [
[
5.81821738,
0,
0
],
[
-2.90910817,
6.72567247,
0.05485335
],
[
0,
0.26187319,
14.51064187
]
]... | -95.490413 | [
[
-0.22000969,
-0.16881737,
0.15118971
],
[
0.42921697,
0.06651153,
-0.25804581
],
[
-0.06710601,
0.29371068,
0.2031112
],
[
-0.08519139,
-0.01188035,
0.01393609
],
[
0.03330651,
0.10610343,
0.28312508
],
[
0.09746069,
-0.152322... | [
-0.44433487,
0.005436444,
-0.019243172,
0.005436212,
-1.205002464,
-0.008800718,
-0.0192432,
-0.008800904,
-0.851228265
] | matpes-custom_67510f51969bff2ecc001a54 | null | PBE | null | null | [
0.315851067,
0.5052114716,
0.3633501613,
0.0871374216,
0.30418263,
0.1838901746,
0.5359559637,
0.4616177771,
0.6257701577,
0.4059454192,
0.5699751164,
0.4374299506,
0.6709170867,
0.5708285147,
0.3928891265,
0.3139748414
] | null | null | [
0.149549,
0.16791,
0.160157,
0.163542,
0.141822,
0.142397,
0.146242,
0.126815,
0.148706,
0.166766,
-0.256703,
-0.252352,
-0.246391,
-0.256709,
-0.253276,
-0.248475
] | {
"partial_charges": [
0.786995,
0.893363,
0.722677,
0.835482,
0.719279,
0.707048,
0.856393,
0.713642,
0.823297,
0.83782,
-1.315305,
-1.325252,
-1.296088,
-1.329247,
-1.320431,
-1.309674
],
"bond_order_sums": [
3.719399,
3.673941,
3.93707... | {
"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",
"K",
"Si"
] | 3 | {
"K": 1,
"Si": 2,
"Cl": 1
} | {
"K": 1,
"Si": 2,
"Cl": 1
} | KSi2Cl | ABC2 | Cl-K-Si | 90.908795 | 2.387772 | 22.727199 | {
"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": [
[
3.23629776,
0.03046678,
0
],
[
-1.55512315,
2.83833462,
0
],
[
0,
0,
9.84599275
]
],
"pbc... | -11.025569 | [
[
-0.01947397,
-0.13632322,
0.34861898
],
[
0.04421931,
0.09904159,
-1.94588904
],
[
-0.00439134,
0.02165015,
0.62262028
],
[
-0.02035401,
0.01563148,
0.97464978
]
] | [
-0.681282786,
-0.181050119,
0.025390311,
-0.181050068,
-1.272157723,
0.823420138,
0.025390281,
0.823420106,
-5.906573211
] | matpes-custom_67510f51969bff2ecc001a55 | null | PBE | null | null | [
0.3748312274,
1.9489096285,
0.6230120592,
0.9749876012
] | null | null | [
0.389457,
-0.148528,
-0.286812,
0.045883
] | {
"partial_charges": [
0.458341,
-0.23991,
-0.347713,
0.129283
],
"bond_order_sums": [
1.224248,
3.109474,
2.538705,
2.431826
],
"spin_moments": [
0.000517,
0.00064,
0.002037,
0.000265
],
"dipoles": [
[
-0.004779,
-0.004428,
-0.005305
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Ag",
"Np",
"Pm",
"Se"
] | 4 | {
"Pm": 2,
"Np": 1,
"Ag": 3,
"Se": 6
} | {
"Pm": 2,
"Np": 1,
"Ag": 3,
"Se": 6
} | Pm2Np(AgSe2)3 | AB2C3D6 | Ag-Np-Pm-Se | 305.998055 | 7.18684 | 25.499838 | {
"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": [
[
4.23941407,
0,
0
],
[
0,
7.83781094,
0.51445054
],
[
-2.11970703,
-2.08721233,
9.07211978
]
]... | -61.281973 | [
[
0.29163862,
-0.66717631,
-1.25343822
],
[
0.58628707,
0.66080373,
0.22449112
],
[
-0.64137705,
0.50877268,
0.38166395
],
[
0.46899495,
-0.49778337,
0.02146032
],
[
0.56453398,
-0.30738424,
-0.17356621
],
[
-0.38270871,
-0.0071... | [
-1.76635247,
-0.056797609,
0.349762322,
-0.056546291,
-1.509887682,
0.057597845,
0.350109392,
0.058085732,
-0.91803431
] | matpes-custom_67510f51969bff2ecc001a56 | null | PBE | null | null | [
1.4495808652,
0.9114770216,
0.9032616071,
0.6842551366,
0.6658144748,
0.3832419047,
0.1108912339,
0.9080562544,
0.2437795448,
0.7857879322,
0.9973191497,
1.0943911891
] | null | null | [
0.599231,
0.612133,
0.667872,
0.31673,
0.302987,
0.29348,
-0.47333,
-0.425126,
-0.462103,
-0.47713,
-0.517716,
-0.437028
] | {
"partial_charges": [
1.392396,
1.459636,
1.522703,
0.555417,
0.461916,
0.449485,
-0.962453,
-0.978327,
-0.953041,
-0.942715,
-1.021847,
-0.983169
],
"bond_order_sums": [
2.917311,
2.80175,
3.704531,
2.120984,
2.450781,
2.42172,
3.035534... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Hg",
"P",
"S",
"Sn"
] | 4 | {
"Sn": 12,
"Hg": 12,
"P": 12,
"S": 24
} | {
"Sn": 1,
"Hg": 1,
"P": 1,
"S": 2
} | SnHgPS2 | ABCD2 | Hg-P-S-Sn | 1,588.797289 | 5.197393 | 26.479955 | {
"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": [
[
14.98871922,
0,
0
],
[
0,
9.99247948,
0
],
[
0,
0,
10.60793136
]
],
"pbc": [
true,
... | -181.74831 | [
[
0.09900827,
-0.01366452,
-0.11373586
],
[
1.02560155,
-0.04380765,
0.99947612
],
[
-0.53929368,
-0.27384116,
-0.37850654
],
[
1.3183482,
-0.64142765,
-0.14924807
],
[
-0.40872623,
-0.19750801,
-0.87024091
],
[
0.43861775,
-0.0... | [
-2.570302329,
-0.132662475,
0.240641246,
-0.13266278,
-0.613722108,
-0.039152746,
0.240641623,
-0.039152811,
-1.277664629
] | matpes-custom_67510f51969bff2ecc001a57 | null | PBE | null | null | [
0.151410708,
1.4327352037,
0.7135081324,
1.4736846315,
0.9815221783,
2.3473984315,
2.2538051415,
1.3918124615,
2.0999176403,
2.7605727639,
1.1891063752,
2.3144155448,
0.4188712599,
0.0834156822,
0.3047330698,
0.1925104256,
0.785474252,
0.7471115231,
0.2692880465,
6.819049748,
... | null | null | [
0.254792,
0.265009,
0.264295,
0.262124,
0.261603,
0.285164,
0.31718,
0.280852,
0.338468,
0.270199,
0.244805,
0.291546,
0.278618,
0.196203,
0.311895,
0.178957,
0.350131,
0.26512,
0.292341,
0.476285,
0.336227,
0.20676,
0.303951,
0.260008,
-0.142817,
-0.098492,
-0.10... | {
"partial_charges": [
0.634644,
0.669849,
0.608819,
0.677801,
0.76281,
0.760047,
0.860596,
0.760626,
0.816243,
0.59999,
0.699113,
0.765916,
0.294982,
0.193014,
0.341396,
0.184402,
0.348387,
0.343662,
0.330754,
0.399248,
0.315755,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ge",
"Mg",
"Ti"
] | 3 | {
"Mg": 1,
"Ti": 1,
"Ge": 2
} | {
"Mg": 1,
"Ti": 1,
"Ge": 2
} | MgTiGe2 | ABC2 | Ge-Mg-Ti | 77.257224 | 4.673835 | 19.314306 | {
"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": [
[
3.05228135,
0,
0
],
[
1.52614068,
2.64335319,
0
],
[
1.52614068,
0.88111773,
9.57545326
]
],
... | -18.442608 | [
[
-0.06594806,
-0.02290063,
-0.22748097
],
[
0.5590216,
0.02833572,
-0.07624864
],
[
-0.28427612,
-0.18718484,
0.54042374
],
[
-0.20879741,
0.18174976,
-0.23669414
]
] | [
-0.414208326,
-0.163764042,
0.375019985,
-0.163764038,
0.660390216,
2.437862624,
0.37502149,
2.43787126,
-2.802961833
] | matpes-custom_67510f51969bff2ecc001a58 | null | PBE | null | null | [
0.2379520481,
0.5649087691,
0.6386774581,
0.3642162127
] | null | null | [
0.176138,
0.463279,
-0.317263,
-0.322154
] | {
"partial_charges": [
0.332581,
0.392143,
-0.360835,
-0.363889
],
"bond_order_sums": [
2.04834,
3.5121,
3.432445,
3.454028
],
"spin_moments": [
-0.000752,
0.000989,
0.000102,
0.000061
],
"dipoles": [
[
-0.011166,
-0.010404,
0.003301
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Sc",
"W"
] | 2 | {
"Sc": 56,
"W": 8
} | {
"Sc": 7,
"W": 1
} | Sc7W | AB7 | Sc-W | 1,418.997999 | 4.667129 | 22.171844 | {
"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,
8.91902256,
8.91902256
],
[
8.91902256,
0,
8.91902256
],
[
8.91902256,
8.91902256,
0
]
],
... | -429.425188 | [
[
-0.08183349,
1.20435273,
0.51113634
],
[
0.68341002,
-0.01886931,
0.09289541
],
[
0.48538425,
-0.53781534,
0.16034433
],
[
-0.06622817,
0.23039879,
-0.16422167
],
[
0.20084564,
1.17115145,
-0.35621632
],
[
-1.1872513,
0.142487... | [
-3.370004164,
-0.370285014,
-0.124652955,
-0.370285628,
-2.396867755,
0.082627342,
-0.124652401,
0.082627053,
-3.164810374
] | matpes-custom_67510f51969bff2ecc001a59 | null | PBE | null | null | [
1.3108861798,
0.689952798,
0.7419929341,
0.2905830859,
1.2404937552,
1.2496065303,
0.3240989508,
0.2695058835,
1.8479871347,
0.3498961033,
1.3750946398,
1.4476311463,
2.1269725582,
0.3930781865,
1.8613268688,
0.8783225123,
0.9905995646,
0.5838660768,
2.0112079464,
1.8192246292,... | null | null | [
0.01861,
-0.014365,
-0.026618,
-0.026479,
-0.08551,
-0.012056,
-0.00668,
-0.012033,
-0.019039,
0.010376,
-0.012289,
-0.012922,
-0.028536,
0.039803,
-0.007204,
-0.041358,
0.063199,
0.022899,
-0.016559,
-0.024806,
-0.000113,
0.019939,
-0.022647,
-0.012925,
-0.031158,
... | {
"partial_charges": [
0.13516,
0.282237,
0.236889,
0.195147,
0.208131,
0.254936,
-0.060552,
0.214436,
0.258885,
0.132295,
0.167346,
0.145054,
0.267672,
0.020915,
0.207055,
0.173478,
0.157867,
0.157037,
0.155779,
0.220224,
-0.003151,
... | {
"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",
"Cl",
"In",
"Li"
] | 4 | {
"Li": 2,
"In": 1,
"Au": 1,
"Cl": 1
} | {
"Li": 2,
"In": 1,
"Au": 1,
"Cl": 1
} | Li2InAuCl | ABCD2 | Au-Cl-In-Li | 165.569514 | 3.621761 | 33.113903 | {
"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": [
[
5.62521471,
0,
0
],
[
0,
5.2324148,
0
],
[
0,
0,
5.62521471
]
],
"pbc": [
true,
... | -12.049133 | [
[
0.89481558,
-0.08313278,
0.06932004
],
[
0.20398988,
0.06635704,
0.4517431
],
[
0.27990762,
0.10841446,
-0.6000824
],
[
-1.16133615,
-0.01744894,
0.16481003
],
[
-0.21737694,
-0.07418978,
-0.08579077
]
] | [
-1.348704733,
-0.29324949,
0.818733784,
-0.293248977,
-1.864930525,
0.350813167,
0.818732254,
0.350812927,
0.535564765
] | matpes-custom_67510f51969bff2ecc001a5a | null | PBE | null | null | [
0.9013385875,
0.5000869487,
0.670970087,
1.1731020692,
0.2451875073
] | null | null | [
0.138042,
0.135272,
0.136667,
-0.166441,
-0.24354
] | {
"partial_charges": [
0.679588,
0.615912,
0.002214,
-0.856474,
-0.44124
],
"bond_order_sums": [
0.710757,
0.680264,
2.026206,
1.366433,
1.812918
],
"spin_moments": [
-0.000498,
0.009691,
0.024525,
0.00682,
0.003054
],
"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 | [
"Au",
"Ga",
"Tl"
] | 3 | {
"Tl": 12,
"Ga": 12,
"Au": 48
} | {
"Tl": 1,
"Ga": 1,
"Au": 4
} | TlGaAu4 | ABC4 | Au-Ga-Tl | 1,643.981877 | 12.872017 | 22.833082 | {
"crystal_system": "orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
13.61374122,
0,
-3.60193386
],
[
0,
11.11880292,
0
],
[
0.41667566,
0,
10.75054779
]
],
"... | -218.109678 | [
[
-0.02747886,
0.01439045,
-0.01601405
],
[
0.01696633,
-0.0037107,
0.00415276
],
[
-0.0069211,
-0.00527194,
-0.01385977
],
[
0.02902004,
0.00979755,
0.00228706
],
[
-0.00630698,
0.01310738,
0.00600517
],
[
0.02436602,
0.0272826... | [
-0.267528233,
0.009267568,
0.193046746,
0.009267797,
0.061768359,
-0.004338943,
0.193046777,
-0.004338915,
0.252577044
] | matpes-custom_67510f51969bff2ecc001a5b | null | PBE | null | null | [
0.0349087753,
0.0178569612,
0.0163642354,
0.0307145788,
0.015736692,
0.0370588937,
0.025999098,
0.0249544984,
0.0204576758,
0.0294860037,
0.0426559889,
0.0254777254,
0.0514238487,
0.1542940028,
0.0994210118,
0.097267695,
0.1147943379,
0.2909964336,
0.0694340111,
0.1732820708,
... | null | null | [
0.016478,
0.019164,
0.018152,
0.016712,
0.017261,
0.018048,
0.019061,
0.017803,
0.017272,
0.018589,
0.017582,
0.018263,
-0.287982,
-0.292282,
-0.290096,
-0.289925,
-0.291984,
-0.288323,
-0.293554,
-0.290761,
-0.293438,
-0.294226,
-0.291543,
-0.292167,
0.035254,
0.03... | {
"partial_charges": [
0.286895,
0.286054,
0.287676,
0.285731,
0.287545,
0.288866,
0.288517,
0.290349,
0.285784,
0.28813,
0.288135,
0.289324,
0.153976,
0.154985,
0.153138,
0.155564,
0.157024,
0.159207,
0.155667,
0.156167,
0.154561,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Er",
"Nd",
"Th"
] | 3 | {
"Nd": 6,
"Er": 8,
"Th": 2
} | {
"Nd": 3,
"Er": 4,
"Th": 1
} | Nd3Er4Th | AB3C4 | Er-Nd-Th | 525.041791 | 8.436765 | 32.815112 | {
"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": [
[
6.27615117,
0,
0
],
[
0,
7.23763103,
0
],
[
0,
0,
11.55856814
]
],
"pbc": [
true,
... | -77.390951 | [
[
-0.45958891,
-0.89194567,
-0.0432057
],
[
-0.65069707,
0.52465525,
-0.00246048
],
[
0.33254443,
-0.46461588,
-0.90460045
],
[
0.20125449,
-0.26958235,
0.61905705
],
[
0.4063249,
0.33917995,
0.1679774
],
[
-0.19985156,
0.558845... | [
-0.394454668,
-0.102580179,
0.04367621,
-0.102580202,
-0.07250538,
-0.079118187,
0.043676154,
-0.079118216,
-0.64657121
] | matpes-custom_67510f51969bff2ecc001a5c | null | PBE | null | null | [
1.0043185635,
0.8358683283,
1.0699325624,
0.7045634424,
0.5553011523,
0.7313208786,
0.7093329,
0.7217533728,
0.6871988511,
0.464191054,
0.3775440095,
0.9088316093,
0.264940718,
1.0214060802,
0.7112540352,
0.6179772976
] | null | null | [
-0.055467,
-0.078322,
-0.0645,
-0.082973,
-0.060809,
-0.065197,
0.089168,
0.097588,
0.087405,
0.095345,
0.10692,
0.075242,
0.108943,
0.080586,
-0.163736,
-0.170193
] | {
"partial_charges": [
0.015937,
0.052433,
0.073141,
0.005802,
0.035516,
0.037951,
0.084916,
0.081827,
0.038555,
0.052433,
0.106021,
0.071729,
0.049509,
0.016872,
-0.356134,
-0.366507
],
"bond_order_sums": [
3.241528,
3.44873,
3.416811,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"As",
"La"
] | 2 | {
"La": 36,
"As": 36
} | {
"La": 1,
"As": 1
} | LaAs | AB | As-La | 1,934.106184 | 6.608973 | 26.862586 | {
"crystal_system": "orthorhombic",
"symbol": "Cmmm",
"number": 65,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
11.63760651,
0,
0
],
[
0,
11.55398094,
0
],
[
0,
0,
14.38417632
]
],
"pbc": [
true,... | -433.155411 | [
[
0.00915303,
-0.01044391,
0.00046743
],
[
-0.01873035,
-0.01932998,
0.01195041
],
[
-0.06988106,
0.00703295,
0.02371585
],
[
-0.04705988,
-0.00404525,
0.02347884
],
[
0.04124878,
-0.00515393,
-0.03163341
],
[
0.04169308,
0.0104... | [
-0.250390783,
0.000396693,
-0.002998874,
0.000396638,
-0.107229737,
0.00212387,
-0.002998502,
0.00212359,
-0.202173648
] | matpes-custom_67510f51969bff2ecc001a5d | null | PBE | null | null | [
0.0138950245,
0.0294497273,
0.0741300646,
0.0527470595,
0.0522369359,
0.105685098,
0.0484010399,
0.0182384877,
0.0698754142,
0.0083349764,
0.0562355487,
0.0922651149,
0.1126143699,
0.0599186338,
0.1114603078,
0.0766670365,
0.0539756063,
0.0289318761,
0.0647321986,
0.0649784773,... | null | null | [
0.540743,
0.540686,
0.538251,
0.53525,
0.539605,
0.542964,
0.542662,
0.540198,
0.540488,
0.542275,
0.539937,
0.539113,
0.544506,
0.543878,
0.540479,
0.538664,
0.541249,
0.544376,
0.544076,
0.542597,
0.538232,
0.546494,
0.541864,
0.539959,
0.540726,
0.54482,
0.5400... | {
"partial_charges": [
1.242597,
1.244914,
1.239027,
1.236486,
1.243631,
1.246409,
1.246503,
1.242656,
1.244115,
1.247906,
1.243245,
1.239858,
1.251596,
1.247943,
1.243507,
1.241731,
1.245974,
1.251305,
1.248789,
1.242841,
1.240851,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Bi",
"Pb",
"Re"
] | 3 | {
"Re": 1,
"Bi": 1,
"Pb": 3
} | {
"Re": 1,
"Bi": 1,
"Pb": 3
} | ReBiPb3 | ABC3 | Bi-Pb-Re | 156.948086 | 10.757794 | 31.389617 | {
"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": [
[
5.39409604,
0,
0
],
[
0,
5.39409604,
0
],
[
0,
0,
5.39409604
]
],
"pbc": [
true,
... | -23.770671 | [
[
0.8177802,
1.44961771,
-0.05825822
],
[
-0.02508544,
-0.08092498,
0.02698718
],
[
0.08250645,
-1.51604584,
-0.10465417
],
[
0.09678275,
0.07468461,
0.19253187
],
[
-0.97198396,
0.07266851,
-0.05660665
]
] | [
-0.532826822,
0.038337928,
-0.019133014,
0.038337862,
-1.099978898,
0.059928711,
-0.019133036,
0.059928804,
-0.262062063
] | matpes-custom_67510f51969bff2ecc001a5e | null | PBE | null | null | [
1.6653978446,
0.0889181622,
1.5218918485,
0.2280640538,
0.9763390004
] | null | null | [
-0.022114,
0.010251,
-0.00024,
0.007171,
0.004931
] | {
"partial_charges": [
-0.84275,
-0.21829,
0.348932,
0.356517,
0.355592
],
"bond_order_sums": [
6.331549,
1.984122,
3.372849,
3.343651,
3.351137
],
"spin_moments": [
0.633138,
0.497036,
0.011655,
0.00665,
0.007799
],
"dipoles": [
[
0.03... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Al",
"Ce",
"Gd",
"Sc"
] | 4 | {
"Ce": 1,
"Gd": 1,
"Sc": 1,
"Al": 1
} | {
"Ce": 1,
"Gd": 1,
"Sc": 1,
"Al": 1
} | CeGdScAl | ABCD | Al-Ce-Gd-Sc | 102.961361 | 5.956048 | 25.74034 | {
"crystal_system": "monoclinic",
"symbol": "Cm",
"number": 8,
"point_group": "m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.26093688,
0,
0
],
[
2.63046844,
4.55610498,
0
],
[
2.63046844,
1.51870166,
4.29553697
]
],
... | -27.628879 | [
[
0.112848,
-0.96459741,
0.53505935
],
[
-0.78920765,
0.54569684,
-0.44766128
],
[
0.52442399,
0.06703377,
0.24986997
],
[
0.15193566,
0.3518668,
-0.33726803
]
] | [
-1.205753997,
-0.372158964,
-0.077881574,
-0.372159501,
-0.516411695,
-0.376700757,
-0.077881227,
-0.376702096,
-0.925730444
] | matpes-custom_67510f51969bff2ecc001a5f | null | PBE | null | null | [
1.1088152878,
1.0587891091,
0.5847640973,
0.51053346
] | null | null | [
0.22684,
0.290429,
0.027605,
-0.544873
] | {
"partial_charges": [
0.256977,
0.341576,
0.091701,
-0.690254
],
"bond_order_sums": [
3.530826,
3.146056,
2.845436,
3.218776
],
"spin_moments": [
-0.60915,
7.264558,
-0.014135,
0.001029
],
"dipoles": [
[
0.012104,
-0.062525,
0.027837
... | {
"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",
"N",
"O"
] | 4 | {
"Ag": 1,
"B": 1,
"N": 2,
"O": 1
} | {
"Ag": 1,
"B": 1,
"N": 2,
"O": 1
} | AgBN2O | ABCD2 | Ag-B-N-O | 70.270331 | 3.84453 | 14.054066 | {
"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": [
[
4.09142767,
0,
0
],
[
0,
4.09142767,
0
],
[
0,
0,
4.19780481
]
],
"pbc": [
true,
... | -17.860083 | [
[
-0.71970385,
-1.48264504,
0.12117018
],
[
-0.82550465,
0.3330458,
0.29951982
],
[
0.41336079,
1.5019762,
-0.23665339
],
[
0.59775396,
-0.02732064,
0.07355034
],
[
0.53409375,
-0.32505632,
-0.25758695
]
] | [
2.290073672,
-0.521828063,
-0.883688522,
-0.521824978,
0.570702171,
0.362823028,
-0.883694626,
0.362821657,
4.623042941
] | matpes-custom_67510f51969bff2ecc001a60 | null | PBE | null | null | [
1.6525411217,
0.939196228,
1.5756917449,
0.6028813039,
0.6762165199
] | null | null | [
1.006386,
0.165468,
-0.376643,
-0.35638,
-0.438831
] | {
"partial_charges": [
1.264233,
0.345036,
-0.473504,
-0.442764,
-0.693
],
"bond_order_sums": [
3.355675,
1.182108,
1.972249,
1.887571,
1.652054
],
"spin_moments": [
0.289407,
0.031222,
1.248921,
1.38589,
0.264776
],
"dipoles": [
[
0.00... | {
"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",
"Ga",
"Nd",
"Sm"
] | 4 | {
"Nd": 18,
"Sm": 18,
"Al": 18,
"Ga": 18
} | {
"Nd": 1,
"Sm": 1,
"Al": 1,
"Ga": 1
} | NdSmAlGa | ABCD | Al-Ga-Nd-Sm | 1,809.93313 | 6.462137 | 25.13796 | {
"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": [
[
15.65872014,
0,
0
],
[
7.82936007,
13.56084942,
0
],
[
5.21957338,
3.0135221,
8.52352764
]
],... | -305.385494 | [
[
-0.34381043,
-0.45741437,
1.12439965
],
[
-1.31718419,
0.7768902,
1.01206788
],
[
-0.20526831,
1.04695412,
-0.1576972
],
[
-0.09165656,
0.18206762,
0.34949778
],
[
-1.05372577,
-0.83409986,
2.13361747
],
[
0.50259896,
-0.28870... | [
-3.096200695,
-0.179001074,
-0.682840234,
-0.179001385,
-3.436083953,
-0.36558628,
-0.682840465,
-0.36558639,
-3.205854914
] | matpes-custom_67510f51969bff2ecc001a61 | null | PBE | null | null | [
1.2616291415,
1.8337976898,
1.0784787505,
0.4045963933,
2.5215836459,
1.1007860129,
2.4630099192,
0.6085638055,
1.9483596982,
1.9454818409,
2.0687506365,
1.3888853868,
1.7498021119,
2.0508385075,
0.7045553088,
1.4510701067,
1.6537617459,
1.4277363047,
1.114514739,
1.2847257746,... | null | null | [
0.559678,
0.63654,
0.530302,
0.443108,
0.669059,
0.556517,
0.66104,
0.684928,
0.519585,
0.544275,
0.574065,
0.496787,
0.392288,
0.62436,
0.597004,
0.468395,
0.598569,
0.480437,
0.599301,
0.583399,
0.627823,
0.573955,
0.618165,
0.662469,
0.646989,
0.460321,
0.48415... | {
"partial_charges": [
0.802271,
0.826297,
0.814774,
0.733546,
0.924691,
0.831457,
0.926437,
0.967342,
0.849916,
0.856103,
0.792575,
0.794668,
0.614088,
0.895355,
0.892442,
0.78107,
0.862593,
0.700864,
0.91715,
0.83941,
0.954306,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Bi",
"H",
"Ti",
"V"
] | 4 | {
"Ti": 2,
"V": 1,
"Bi": 1,
"H": 1
} | {
"Ti": 2,
"V": 1,
"Bi": 1,
"H": 1
} | Ti2VBiH | ABCD2 | Bi-H-Ti-V | 83.232024 | 7.115702 | 16.646405 | {
"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": [
[
4.87554305,
0,
0
],
[
0,
3.50142206,
0
],
[
0,
0,
4.87554305
]
],
"pbc": [
true,
... | -30.458392 | [
[
0.07536603,
0.93396942,
-0.97193344
],
[
-0.29008844,
0.44120976,
0.71302948
],
[
0.52557041,
0.79501243,
-0.3342025
],
[
-0.11230335,
-2.16064659,
-0.934591
],
[
-0.19854465,
-0.00954502,
1.52769745
]
] | [
3.737046724,
-2.74142531,
0.237341047,
-2.741424657,
5.302301695,
0.244568147,
0.237349163,
0.24456805,
2.119802485
] | matpes-custom_67510f51969bff2ecc001a62 | null | PBE | null | null | [
1.3500494538,
0.887258922,
1.0099308544,
2.3567914771,
1.5405747577
] | null | null | [
0.241897,
0.242398,
0.055402,
-0.389326,
-0.150372
] | {
"partial_charges": [
0.580407,
0.521098,
-0.136641,
-0.597198,
-0.367667
],
"bond_order_sums": [
3.245305,
3.095083,
3.617595,
4.204781,
1.643069
],
"spin_moments": [
-0.001716,
-0.051453,
0.112228,
-0.003988,
0.000452
],
"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 | [
"I",
"S",
"W"
] | 3 | {
"W": 1,
"S": 1,
"I": 2
} | {
"W": 1,
"S": 1,
"I": 2
} | WSI2 | ABC2 | I-S-W | 84.98927 | 9.177374 | 21.247318 | {
"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,
3.48961918,
3.48961918
],
[
3.48961918,
0,
3.48961918
],
[
3.48961918,
3.48961918,
0
]
],
... | -15.089089 | [
[
0.23446032,
0.09188535,
0.34091333
],
[
-0.29191396,
0.1380376,
-0.30553549
],
[
-0.45201226,
0.46320365,
-0.22195945
],
[
0.5094659,
-0.6931266,
0.18658161
]
] | [
-6.937795036,
5.179807839,
-3.991581548,
5.179807698,
-4.364192825,
4.458481104,
-3.991593301,
4.458490673,
-8.452891484
] | matpes-custom_67510f51969bff2ecc001a63 | null | PBE | null | null | [
0.4238354135,
0.4445447949,
0.6842066223,
0.8802230877
] | null | null | [
0.37087,
-0.335024,
-0.021371,
-0.014475
] | {
"partial_charges": [
0.392923,
-0.379007,
-0.006292,
-0.007624
],
"bond_order_sums": [
3.837289,
2.775001,
3.570283,
3.666556
],
"spin_moments": [
1.379119,
0.055343,
0.032347,
0.063598
],
"dipoles": [
[
0.059158,
-0.081965,
0.039759
... | {
"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.