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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88 | [
"Cl",
"Rb",
"Th"
] | 3 | {
"Rb": 16,
"Th": 8,
"Cl": 64
} | {
"Rb": 2,
"Th": 1,
"Cl": 8
} | Rb2ThCl8 | AB2C8 | Cl-Rb-Th | 3,517.530261 | 2.593006 | 39.971935 | {
"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": [
[
15.07825586,
1.97018338,
5.50717862
],
[
7.12450542,
15.85911906,
4.25552948
],
[
4.1882518,
1.86150614,
... | -330.977047 | [
[
0.50813706,
-1.20161325,
0.25725469
],
[
0.27984751,
-0.07198118,
0.03827266
],
[
0.68935217,
0.0293922,
0.06672407
],
[
-0.2527433,
0.34801463,
-0.36060673
],
[
-0.03987698,
-0.20548928,
-0.14053024
],
[
-0.74292767,
-0.20532... | [
-0.974796278,
-0.027221104,
-0.075396861,
-0.02722092,
-1.399315554,
-0.106020575,
-0.07539456,
-0.106021052,
-1.481021284
] | matpes-custom_67510f51969bff2ecc001a64 | null | PBE | null | null | [
1.3297584931,
0.2914802148,
0.6931972427,
0.5612758432,
0.2521205388,
0.7760369526,
0.8077944511,
0.5832788637,
0.5121793772,
0.2689864936,
0.6738421429,
0.5400588426,
0.9780380342,
0.1579319524,
0.4225864386,
1.0792726578,
2.7101662121,
0.427237599,
2.4616102885,
2.1151572372,... | null | null | [
0.57097,
0.5261,
0.591415,
0.558324,
0.513465,
0.571832,
0.576774,
0.556808,
0.569806,
0.535609,
0.597356,
0.563144,
0.595869,
0.523952,
0.555291,
0.597396,
0.98666,
1.036195,
1.038106,
0.981895,
1.011364,
1.004553,
0.968798,
1.001547,
-0.33883,
-0.418353,
-0.3407... | {
"partial_charges": [
0.827357,
0.869594,
0.844916,
0.85668,
0.8849,
0.85254,
0.82762,
0.875004,
0.870383,
0.885376,
0.811978,
0.863412,
0.827142,
0.8705,
0.874277,
0.844044,
1.825399,
1.834196,
1.849012,
1.876574,
1.879793,
1.86... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Ac",
"Dy",
"K",
"S"
] | 4 | {
"K": 16,
"Ac": 8,
"Dy": 8,
"S": 32
} | {
"K": 2,
"Ac": 1,
"Dy": 1,
"S": 4
} | K2AcDyS4 | ABC2D4 | Ac-Dy-K-S | 1,849.915499 | 4.279587 | 28.90493 | {
"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": [
[
8.48429306,
0,
0
],
[
0,
14.72097646,
0.26359494
],
[
0,
-5.14682218,
14.71936
]
],
"pbc"... | -323.027569 | [
[
0.76690804,
-0.12375738,
-1.00560087
],
[
-0.47291389,
0.28376872,
-0.03805679
],
[
-0.90717106,
-0.0480627,
0.47136257
],
[
0.27252959,
-0.44499827,
-0.00208643
],
[
0.13804318,
0.6100753,
-0.51328858
],
[
-0.36211901,
0.0664... | [
-1.917862328,
0.101691657,
0.385886351,
0.101692003,
-1.98191439,
-0.754731591,
0.385886345,
-0.754731017,
-2.159547001
] | matpes-custom_67510f51969bff2ecc001a65 | null | PBE | null | null | [
1.27070726,
0.5528295877,
1.0234510382,
0.521823908,
0.809143348,
1.2479433444,
0.6136453215,
1.2468885875,
0.7206292752,
1.7778644143,
1.230803811,
1.4980464914,
2.0274595401,
1.0161312943,
1.1630014326,
2.0033033341,
2.4574039834,
1.8686174584,
2.2293639683,
1.8058370343,
1... | null | null | [
0.603284,
0.582922,
0.542412,
0.529449,
0.584016,
0.610118,
0.530862,
0.702661,
0.546677,
0.610573,
0.553274,
0.568581,
0.650682,
0.570295,
0.598886,
0.609284,
0.766634,
0.789408,
0.707597,
0.768874,
0.717273,
0.71672,
0.758546,
0.774775,
0.843071,
0.85062,
0.8369... | {
"partial_charges": [
0.84373,
0.823296,
0.81796,
0.822414,
0.858462,
0.83545,
0.793792,
0.913911,
0.825086,
0.822482,
0.845413,
0.822404,
0.803936,
0.840059,
0.830304,
0.80846,
1.628349,
1.548692,
1.495052,
1.612448,
1.581996,
1... | {
"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",
"La",
"Os"
] | 3 | {
"La": 1,
"Ag": 1,
"Os": 2
} | {
"La": 1,
"Ag": 1,
"Os": 2
} | LaAgOs2 | ABC2 | Ag-La-Os | 78.193513 | 13.320108 | 19.548378 | {
"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": [
[
5.95218813,
-0.00298,
-0.00111478
],
[
3.08403566,
5.09090134,
0.00111478
],
[
-3.8433579,
-3.74233267,
... | -27.695533 | [
[
-0.70909774,
0.28022166,
-0.25441154
],
[
0.30231222,
-0.2905707,
-0.41320326
],
[
-0.5243686,
-0.1402771,
-0.00872394
],
[
0.93115412,
0.15062614,
0.67633873
]
] | [
0.879970918,
1.037387759,
-0.517882772,
1.037387554,
1.204232072,
0.32621518,
-0.517880371,
0.326210324,
0.182720988
] | matpes-custom_67510f51969bff2ecc001a66 | null | PBE | null | null | [
0.8037841845,
0.5886942705,
0.5428777032,
1.1606766591
] | null | null | [
-0.029447,
0.182301,
-0.030901,
-0.121953
] | {
"partial_charges": [
0.935232,
0.080583,
-0.41538,
-0.600435
],
"bond_order_sums": [
3.95372,
3.077228,
4.804822,
5.282097
],
"spin_moments": [
0.000085,
0.000008,
0.000083,
-0.000001
],
"dipoles": [
[
0.027146,
0.020978,
-0.0019
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ho",
"In",
"O"
] | 3 | {
"Ho": 5,
"In": 4,
"O": 1
} | {
"Ho": 5,
"In": 4,
"O": 1
} | Ho5In4O | AB4C5 | Ho-In-O | 247.389508 | 8.725402 | 24.738951 | {
"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": [
[
5.59311391,
0,
0
],
[
2.79655696,
6.65064561,
-2e-8
],
[
2.79655696,
2e-8,
6.65064561
]
],
... | -44.779335 | [
[
-0.11412462,
-0.1053424,
0.34777456
],
[
0.44136038,
-1.32942653,
0.64480139
],
[
-1.10506915,
0.66081097,
-0.60496687
],
[
0.02823716,
0.24301496,
-0.67560915
],
[
0.28804675,
-0.3271254,
-0.05893134
],
[
-0.16846703,
-0.0768... | [
-0.410220864,
-0.396240184,
-0.054517704,
-0.396239965,
-1.464196459,
0.14744741,
-0.054516573,
0.147447925,
-0.189723977
] | matpes-custom_67510f51969bff2ecc001a67 | null | PBE | null | null | [
0.3808787139,
1.5420579484,
1.4226151546,
0.7185411133,
0.4398350377,
0.4924769627,
1.198475575,
1.2431880805,
0.2830086856,
0.5609539787
] | null | null | [
0.441423,
0.492618,
0.405166,
0.480507,
0.421797,
-0.329917,
-0.342744,
-0.393262,
-0.361436,
-0.814151
] | {
"partial_charges": [
0.70955,
0.788148,
0.629243,
0.804216,
0.630822,
-0.62715,
-0.61446,
-0.653138,
-0.725316,
-0.941914
],
"bond_order_sums": [
3.084262,
3.139285,
3.077402,
3.032751,
2.710468,
3.540482,
3.646699,
3.818465,
3.568323,
... | {
"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",
"I",
"Tl"
] | 3 | {
"Tl": 36,
"Cd": 12,
"I": 12
} | {
"Tl": 3,
"Cd": 1,
"I": 1
} | Tl3CdI | ABC3 | Cd-I-Tl | 2,345.364712 | 7.242637 | 39.089412 | {
"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": [
[
17.40995445,
0,
0
],
[
0,
11.6066363,
0
],
[
0,
0,
11.6066363
]
],
"pbc": [
true,
... | -105.719828 | [
[
-0.0554047,
1.14555061,
-0.05789461
],
[
-0.17544285,
-0.04144671,
-1.85021831
],
[
0.48307461,
-0.05107097,
-0.06410522
],
[
-0.01909555,
0.04009265,
-0.07688338
],
[
0.04862762,
0.0106123,
-0.0771001
],
[
0.0484106,
0.000088... | [
-1.521060416,
0.0747378,
-0.187346907,
0.074737756,
-0.671707138,
-0.027898074,
-0.187346865,
-0.027898092,
-1.047658099
] | matpes-custom_67510f51969bff2ecc001a68 | null | PBE | null | null | [
1.1483499757,
1.8589797788,
0.4899783689,
0.0887869063,
0.0917697758,
0.0557603067,
1.7082027909,
0.1329181453,
0.0842018916,
0.1535440736,
2.2440312208,
0.8090123993,
0.5746143308,
0.2687110202,
0.4631017451,
0.1124097005,
1.8342636189,
2.2125276389,
0.8393993227,
0.2345391766... | null | null | [
0.022285,
-0.00983,
0.020607,
0.017613,
0.051573,
0.019119,
0.013535,
0.03363,
0.043422,
0.038336,
0.011815,
0.048826,
0.033095,
0.065918,
0.003531,
0.045792,
-0.024601,
0.010357,
0.036556,
0.025027,
0.03569,
0.028939,
0.026364,
0.008622,
0.045531,
-0.009028,
0.02... | {
"partial_charges": [
0.299827,
0.254226,
0.282028,
0.262634,
0.230736,
0.278678,
0.234694,
0.261173,
0.292969,
0.224009,
0.287104,
0.252532,
0.240192,
0.215006,
0.223082,
0.261904,
0.266247,
0.185685,
0.271018,
0.287118,
0.271781,
... | {
"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",
"Er",
"Sm",
"Zn"
] | 4 | {
"Sm": 1,
"Er": 1,
"Al": 1,
"Zn": 1
} | {
"Sm": 1,
"Er": 1,
"Al": 1,
"Zn": 1
} | SmErAlZn | ABCD | Al-Er-Sm-Zn | 94.59071 | 7.197714 | 23.647678 | {
"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": [
[
5.11431918,
0,
0
],
[
2.55715959,
4.42913033,
0
],
[
2.55715959,
1.47637678,
4.17582412
]
],
... | -15.240728 | [
[
-0.3474305,
-0.03180884,
-0.71188756
],
[
0.04591893,
0.15731148,
-0.44417198
],
[
0.31546672,
-0.4035114,
1.23476342
],
[
-0.01395514,
0.27800876,
-0.07870387
]
] | [
0.21393655,
-0.385756846,
0.054148801,
-0.385756846,
-1.165253566,
0.037618191,
0.054148722,
0.037618475,
-1.279939884
] | matpes-custom_67510f51969bff2ecc001a69 | null | PBE | null | null | [
0.7927822228,
0.4734386948,
1.336780238,
0.2892713531
] | null | null | [
0.335092,
0.407417,
-0.763935,
0.021427
] | {
"partial_charges": [
0.890124,
0.881506,
-0.921147,
-0.850483
],
"bond_order_sums": [
3.01588,
2.83254,
3.344638,
2.892872
],
"spin_moments": [
0.000189,
0.000092,
-0.000053,
0.000185
],
"dipoles": [
[
-0.003494,
-0.004516,
-0.007647
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Ce",
"Dy",
"In"
] | 3 | {
"Ce": 8,
"Dy": 2,
"In": 2
} | {
"Ce": 4,
"Dy": 1,
"In": 1
} | Ce4DyIn | ABC4 | Ce-Dy-In | 326.727471 | 8.515781 | 27.227289 | {
"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": [
[
5.54749051,
-0.00177459,
0.00060787
],
[
0.00170043,
6.11000562,
2.21500344
],
[
-0.00107051,
-0.03355531,
... | -62.179461 | [
[
-0.05427533,
-0.81418841,
0.60122038
],
[
-0.04847172,
0.30754947,
-0.88189658
],
[
0.07598246,
0.27665185,
0.44789009
],
[
0.05283727,
0.13769999,
-0.18366491
],
[
0.16337943,
-0.83199179,
-1.30875755
],
[
-0.1399748,
0.43121... | [
-1.276801262,
0.157846271,
-0.279512503,
0.157846402,
-0.872888459,
-0.354518767,
-0.279512568,
-0.35451747,
-1.957322939
] | matpes-custom_67510f51969bff2ecc001a6a | null | PBE | null | null | [
1.0135652538,
0.9352420874,
0.5318976528,
0.2355543749,
1.5594067787,
0.4534102152,
0.4003626348,
0.5196001921,
0.2862181199,
0.3645999063,
0.191658173,
0.6684351489
] | null | null | [
-0.044456,
-0.015489,
-0.014761,
0.004553,
0.006285,
0.063209,
0.009195,
-0.038366,
0.284404,
0.29511,
-0.259358,
-0.290324
] | {
"partial_charges": [
0.043367,
0.125382,
0.096166,
0.126972,
0.127936,
0.194713,
0.11384,
0.051997,
0.27143,
0.251621,
-0.706699,
-0.696726
],
"bond_order_sums": [
4.470269,
4.423257,
4.278525,
4.102111,
4.544258,
3.882216,
4.208785,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Ca",
"Cd",
"Zr"
] | 3 | {
"Ca": 32,
"Zr": 16,
"Cd": 16
} | {
"Ca": 2,
"Zr": 1,
"Cd": 1
} | Ca2ZrCd | ABC2 | Ca-Cd-Zr | 1,867.8541 | 4.036684 | 29.18522 | {
"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": [
[
11.3321298,
0,
0
],
[
0,
11.3321298,
0
],
[
0,
0,
14.54520576
]
],
"pbc": [
true,
... | -182.138383 | [
[
-0.73892084,
-0.66169656,
-1.33553867
],
[
-0.45620105,
-1.57767899,
0.19545974
],
[
-2.34070544,
0.4732589,
-0.13972488
],
[
-0.38542442,
0.06718333,
0.1516134
],
[
0.31493764,
-0.05746532,
-0.88065483
],
[
-0.47897641,
-1.05... | [
-2.212274969,
0.133411031,
-0.61805118,
0.133410736,
-2.45742969,
0.501266164,
-0.618051322,
0.501266052,
-2.343656047
] | matpes-custom_67510f51969bff2ecc001a6c | null | PBE | null | null | [
1.6635834468,
1.6539029305,
2.3921536291,
0.4195857557,
0.9370383715,
1.1973329879,
1.4380952747,
0.9717638722,
0.6376667293,
1.0452268818,
1.5233330877,
1.3269798553,
1.3538140194,
0.5473475146,
0.5069037569,
1.4063209198,
1.3901150738,
1.085560306,
0.7035992092,
0.6120154187,... | null | null | [
-0.137416,
-0.130859,
-0.11525,
-0.148361,
-0.11083,
-0.103124,
-0.114758,
-0.065818,
-0.059726,
-0.110474,
-0.127848,
-0.056269,
-0.154909,
-0.173826,
-0.044663,
-0.130864,
-0.125066,
-0.132063,
-0.102927,
-0.128028,
-0.168747,
-0.141976,
-0.10755,
-0.100447,
-0.1663... | {
"partial_charges": [
0.536672,
0.596499,
0.672636,
0.549178,
0.556979,
0.490147,
0.548897,
0.484133,
0.537736,
0.536293,
0.5807,
0.532117,
0.542354,
0.614075,
0.428859,
0.673549,
0.603721,
0.511433,
0.504529,
0.631852,
0.489011,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Cl",
"I",
"Ta"
] | 3 | {
"Ta": 2,
"I": 2,
"Cl": 8
} | {
"Ta": 1,
"I": 1,
"Cl": 4
} | TaICl4 | ABC4 | Cl-I-Ta | 501.297469 | 2.979011 | 41.774789 | {
"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": [
[
8.42029487,
8.53947708,
0
],
[
4.37465112,
12.61827637,
0
],
[
0,
0,
7.27653054
]
],
"pbc... | -53.450024 | [
[
0.01100854,
-1.51557373,
2.31623536
],
[
-0.57770442,
0.60362338,
0.08305546
],
[
-0.53281292,
0.44021597,
0.0643464
],
[
0.07166427,
-0.12168302,
-0.01633085
],
[
0.3390725,
0.54365415,
-1.63781804
],
[
-0.10831382,
-0.271951... | [
-1.264315892,
-0.581918846,
0.696658096,
-0.58191882,
-0.984546872,
0.749856124,
0.696658364,
0.749856507,
0.337698667
] | matpes-custom_67510f51969bff2ecc001a6e | null | PBE | null | null | [
2.7680374206,
0.8396438478,
0.6941326726,
0.1421591419,
1.7586864209,
0.7689534382,
1.2393902802,
0.4123360847,
0.8195097367,
0.8830748434,
1.4837988555,
0.1264769666
] | null | null | [
0.827641,
0.841164,
-0.011573,
-0.024028,
-0.164951,
-0.205629,
-0.184343,
-0.187317,
-0.24095,
-0.223229,
-0.200974,
-0.225811
] | {
"partial_charges": [
1.273144,
1.293038,
-0.196804,
-0.218578,
-0.19852,
-0.28177,
-0.231293,
-0.253548,
-0.33145,
-0.302397,
-0.252643,
-0.299178
],
"bond_order_sums": [
4.926198,
4.940337,
1.766509,
1.749402,
1.53107,
1.293663,
1.4371... | {
"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",
"N",
"Nb",
"Tc"
] | 4 | {
"Nb": 1,
"Tc": 1,
"I": 2,
"N": 1
} | {
"Nb": 1,
"Tc": 1,
"I": 2,
"N": 1
} | NbTcI2N | ABCD2 | I-N-Nb-Tc | 129.731555 | 5.871554 | 25.946311 | {
"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": [
[
5.75572813,
0,
0
],
[
0,
5.75572813,
0
],
[
0,
0,
3.91602161
]
],
"pbc": [
true,
... | -27.621519 | [
[
0.80853518,
-0.53387696,
0.38367505
],
[
0.01209033,
-0.04477565,
-0.00686136
],
[
-0.01973038,
0.10197808,
-0.07356058
],
[
0.21627343,
0.03513395,
-0.02422941
],
[
-1.01716855,
0.44154058,
-0.27902371
]
] | [
-0.50110106,
0.042217109,
0.021907189,
0.042215412,
0.029622788,
0.004390735,
0.021912196,
0.004389331,
1.326407348
] | matpes-custom_67510f51969bff2ecc001a6f | null | PBE | null | null | [
1.0420941847,
0.0468840396,
0.1272791249,
0.2204442226,
1.1434352512
] | null | null | [
0.898893,
0.197611,
-0.083818,
-0.085463,
-0.927224
] | {
"partial_charges": [
1.435189,
0.360516,
-0.350496,
-0.353666,
-1.091544
],
"bond_order_sums": [
4.052692,
1.953329,
2.478447,
2.497522,
2.849146
],
"spin_moments": [
0.63422,
4.19051,
0.152557,
0.155449,
-0.053606
],
"dipoles": [
[
-... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"Mn",
"Na",
"O",
"Tl"
] | 4 | {
"Na": 2,
"Mn": 2,
"Tl": 2,
"O": 8
} | {
"Na": 1,
"Mn": 1,
"Tl": 1,
"O": 4
} | NaMnTlO4 | ABCD4 | Mn-Na-O-Tl | 189.060384 | 6.083338 | 13.504313 | {
"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": [
[
6.31847259,
0,
0
],
[
3.1592363,
5.59317366,
-0.03715341
],
[
3.1592363,
1.66854869,
5.33862503
]... | -74.144107 | [
[
0.7698017,
0.17318102,
0.58175513
],
[
-0.51229356,
0.17174186,
0.61298175
],
[
0.60437663,
0.45563879,
0.29293319
],
[
-0.34934915,
-1.43999239,
0.58593068
],
[
-0.04206487,
-0.39567165,
-0.39413768
],
[
0.72156546,
-0.465792... | [
-1.162573737,
0.162661306,
0.584698754,
0.162668319,
-2.497183238,
-0.317680405,
0.584833611,
-0.317764015,
-2.540080658
] | matpes-custom_67510f51969bff2ecc001a70 | null | PBE | null | null | [
0.9803190064,
0.8171209114,
0.8115957563,
1.5934044288,
0.5600625132,
0.8589940076,
0.4789185164,
0.687002502,
0.6294336373,
1.5221534564,
0.6111194443,
0.8344164288,
0.5413975794,
1.1677871361
] | null | null | [
0.764068,
0.752827,
0.87182,
0.871942,
0.585391,
0.564145,
-0.540867,
-0.625343,
-0.54074,
-0.688945,
-0.562028,
-0.505192,
-0.470581,
-0.476499
] | {
"partial_charges": [
0.840768,
0.851605,
1.479187,
1.515249,
1.256223,
1.18086,
-0.868506,
-0.944229,
-0.855195,
-0.948808,
-0.894005,
-0.888364,
-0.855589,
-0.869197
],
"bond_order_sums": [
0.6942,
0.654045,
3.220249,
3.24152,
2.879095... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
90 | [
"F",
"Na",
"Se"
] | 3 | {
"Na": 36,
"Se": 36,
"F": 18
} | {
"Na": 2,
"Se": 2,
"F": 1
} | Na2Se2F | AB2C2 | F-Na-Se | 2,043.126099 | 3.260863 | 22.701401 | {
"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": [
[
11.49892122,
0,
0
],
[
0,
11.49892122,
0
],
[
3.83297374,
3.83297374,
15.45186746
]
],
"p... | -293.009275 | [
[
-1.22871162,
0.57863302,
2.24937908
],
[
-0.51753032,
0.30006813,
0.45185696
],
[
0.58570962,
-0.43456554,
-0.62794586
],
[
1.08065487,
-0.04004255,
0.01795836
],
[
0.46178853,
-0.32589122,
0.80520944
],
[
-1.50091477,
1.95785... | [
-5.741034871,
0.353052828,
-0.034427248,
0.353052912,
-5.105323038,
0.532516669,
-0.034427306,
0.53251674,
-3.918097158
] | matpes-custom_67510f51969bff2ecc001a71 | null | PBE | null | null | [
2.6275948437,
0.7497020922,
0.9624027071,
1.0815455869,
0.9837763851,
2.7553004249,
0.6678122104,
1.9663422684,
1.0866718666,
0.6935474588,
3.6036077406,
0.8976854733,
0.3485768739,
0.5896592835,
2.1346371877,
0.8808190313,
1.1837017182,
1.4435102956,
0.986317878,
2.0056572775,... | null | null | [
0.536098,
0.500823,
0.512156,
0.552785,
0.445129,
0.572285,
0.474572,
0.683797,
0.4971,
0.493357,
0.598914,
0.543283,
0.483692,
0.519266,
0.589598,
0.529033,
0.517098,
0.584074,
0.522731,
0.576918,
0.501308,
0.626231,
0.496703,
0.469388,
0.601353,
0.526022,
0.5403... | {
"partial_charges": [
0.806358,
0.814476,
0.77837,
0.78333,
0.765536,
0.838881,
0.781902,
0.810983,
0.781915,
0.753238,
0.774642,
0.830643,
0.759088,
0.80087,
0.808427,
0.861848,
0.765308,
0.823551,
0.802476,
0.811499,
0.796617,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Cd",
"Pd",
"Pm",
"Zn"
] | 4 | {
"Pm": 2,
"Zn": 3,
"Cd": 1,
"Pd": 4
} | {
"Pm": 2,
"Zn": 3,
"Cd": 1,
"Pd": 4
} | Pm2Zn3CdPd4 | AB2C3D4 | Cd-Pd-Pm-Zn | 196.85292 | 8.640563 | 19.685292 | {
"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": [
[
4.14215096,
0,
0
],
[
0,
4.14215096,
0
],
[
0,
0,
11.47334402
]
],
"pbc": [
true,
... | -39.507141 | [
[
-0.36020775,
0.09275563,
0.62604282
],
[
0.00130816,
0.72878545,
0.00354522
],
[
-0.13296634,
0.09343731,
0.48099977
],
[
-0.0177562,
-0.37415019,
0.45595597
],
[
-0.16979244,
-0.22940113,
-0.31463659
],
[
-0.08414378,
-0.6160... | [
-2.389989441,
0.305876093,
0.775987903,
0.305876086,
-2.407475282,
0.131210755,
0.775988264,
0.131211059,
-1.624657673
] | matpes-custom_67510f51969bff2ecc001a72 | null | PBE | null | null | [
0.7282052201,
0.728795247,
0.5077118841,
0.5900843108,
0.4247946973,
0.928851843,
0.8181994287,
0.7014851475,
0.7464830455,
0.6279079421
] | null | null | [
0.011935,
0.01639,
-0.0225,
-0.129097,
-0.146545,
-0.013022,
0.098842,
0.095902,
0.027501,
0.060594
] | {
"partial_charges": [
0.996786,
1.000172,
-0.010234,
-0.288844,
-0.352267,
0.047711,
-0.161956,
-0.170752,
-0.579851,
-0.480765
],
"bond_order_sums": [
2.838613,
2.764918,
2.904283,
3.635525,
3.791442,
3.335642,
3.547072,
3.581006,
3.489... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"F",
"Ni",
"Sc"
] | 3 | {
"Sc": 3,
"Ni": 1,
"F": 1
} | {
"Sc": 3,
"Ni": 1,
"F": 1
} | Sc3NiF | ABC3 | F-Ni-Sc | 114.394293 | 3.085498 | 22.878859 | {
"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": [
[
4.85439136,
0,
0
],
[
0,
4.85439136,
0
],
[
0,
0,
4.85439136
]
],
"pbc": [
true,
... | -23.079768 | [
[
0.06635799,
-0.49803846,
0.31175409
],
[
0.0577537,
0.57271303,
-0.50116627
],
[
0.31423376,
0.43303417,
-0.07663632
],
[
0.30074274,
-1.04451651,
0.48984453
],
[
-0.73908819,
0.53680776,
-0.22379602
]
] | [
0.351015717,
-1.601111211,
-0.149742808,
-1.6011114,
0.03685791,
0.544288266,
-0.149742972,
0.544287988,
-0.320661471
] | matpes-custom_67510f51969bff2ecc001a74 | null | PBE | null | null | [
0.5913005184,
0.7632190608,
0.5404947491,
1.1922284172,
0.9404778479
] | null | null | [
0.232547,
0.232983,
0.235617,
-0.373595,
-0.327552
] | {
"partial_charges": [
0.903272,
0.866824,
0.874556,
-1.818003,
-0.82665
],
"bond_order_sums": [
2.735636,
2.706793,
2.690185,
5.143397,
0.871108
],
"spin_moments": [
-0.000929,
-0.000511,
0.000277,
0.000091,
-0.000124
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"Ba",
"Sn",
"Tl"
] | 3 | {
"Ba": 2,
"Tl": 10,
"Sn": 4
} | {
"Ba": 1,
"Tl": 5,
"Sn": 2
} | BaTl5Sn2 | AB2C5 | Ba-Sn-Tl | 552.834552 | 8.390265 | 34.552159 | {
"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": [
[
8.67605992,
0,
0
],
[
0,
8.67605992,
0
],
[
-4.33802996,
-4.33802996,
7.34429466
]
],
"pb... | -41.826178 | [
[
0.09320159,
0.36862586,
-0.2046849
],
[
0.3429492,
0.2114553,
-0.49169831
],
[
-0.16106716,
-0.29372024,
0.00296985
],
[
-0.109185,
-0.33813305,
0.15968502
],
[
0.09662273,
0.28478031,
0.19877003
],
[
0.56779226,
-0.09791461,
... | [
-1.175463997,
0.488042132,
0.463107746,
0.488041911,
-0.781965074,
0.165383442,
0.463107924,
0.165383313,
-1.234284798
] | matpes-custom_67510f51969bff2ecc001a77 | null | PBE | null | null | [
0.4318187922,
0.6356844545,
0.3349970588,
0.3895569655,
0.3604792667,
0.6525391837,
0.8379580958,
0.27751647,
0.5596737299,
0.463599235,
0.6867861077,
1.0661339756,
1.0377675873,
1.2782488617,
0.9397598052,
0.5423041015
] | null | null | [
0.226186,
0.229302,
0.003435,
0.02069,
-0.043169,
-0.037879,
-0.011603,
0.012304,
-0.031447,
-0.001461,
0.017593,
0.009726,
-0.098518,
-0.120355,
-0.087502,
-0.087303
] | {
"partial_charges": [
0.933793,
0.935089,
-0.154515,
-0.105283,
-0.22128,
-0.171969,
-0.174862,
-0.137099,
-0.200124,
-0.169107,
-0.135511,
-0.143984,
-0.058699,
-0.070092,
-0.047784,
-0.078573
],
"bond_order_sums": [
1.925086,
1.922786,
... | {
"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",
"Mo",
"Ni",
"Ta"
] | 4 | {
"Ta": 12,
"Cd": 12,
"Ni": 12,
"Mo": 24
} | {
"Ta": 1,
"Cd": 1,
"Ni": 1,
"Mo": 2
} | TaCdNiMo2 | ABCD2 | Cd-Mo-Ni-Ta | 1,231.10939 | 8.80397 | 20.51849 | {
"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": [
[
9.6942422,
0,
0
],
[
0,
13.0999281,
0
],
[
0,
0,
9.6942422
]
],
"pbc": [
true,
... | -388.301066 | [
[
4.7498926,
1.74183863,
2.68830798
],
[
0.55949513,
-6.49470875,
-5.2125528
],
[
-1.57105304,
1.85007607,
-3.95352878
],
[
3.58964073,
3.67752644,
0.02014554
],
[
3.41218882,
2.15586944,
-3.94476694
],
[
2.96912158,
1.32989285,... | [
-5.915785346,
-3.088267865,
-2.733821503,
-3.088267851,
-2.753627221,
0.824720018,
-2.733820909,
0.824721219,
-6.65194043
] | matpes-custom_67510f51969bff2ecc001a78 | null | PBE | null | null | [
5.7290907935,
8.3465551721,
4.6391140246,
5.139078432,
5.6437568867,
6.5246167075,
0.3966747481,
12.0585290451,
9.3872487799,
4.9486591099,
3.8289841746,
0.9357957629,
1.3716274261,
2.7987338532,
2.3412236351,
2.0980850808,
1.6611787359,
1.1312967598,
3.8856820871,
1.0832820199... | null | null | [
-0.075885,
-0.038254,
0.033566,
-0.06497,
-0.130061,
0.021164,
0.000925,
-0.054187,
-0.122347,
-0.1499,
-0.080887,
0.00071,
0.038828,
0.06314,
0.097356,
0.07181,
0.040078,
0.062982,
-0.032265,
0.034077,
0.038589,
0.078695,
0.017564,
0.028923,
-0.084599,
-0.064697,
... | {
"partial_charges": [
0.260416,
0.181217,
0.312234,
0.210912,
0.183222,
0.276242,
0.133916,
0.256518,
0.270833,
0.043238,
0.13662,
0.069912,
0.085692,
0.061573,
0.099106,
0.10875,
0.001796,
0.044705,
0.022103,
0.062904,
0.046672,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Cl",
"Ni",
"Zn"
] | 3 | {
"Zn": 18,
"Ni": 36,
"Cl": 18
} | {
"Zn": 1,
"Ni": 2,
"Cl": 1
} | ZnNi2Cl | ABC2 | Cl-Ni-Zn | 980.238192 | 6.654905 | 13.614419 | {
"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": [
[
8.97655464,
0,
0
],
[
0,
8.97655464,
0
],
[
0,
0,
12.16500416
]
],
"pbc": [
true,
... | -232.147053 | [
[
0.12450961,
-0.09822564,
-0.01809848
],
[
-0.69594363,
-0.5579166,
-0.18714469
],
[
0.21612103,
0.37911742,
-0.66501047
],
[
-0.1923274,
-0.84439494,
-0.52479432
],
[
1.14261405,
0.45854317,
-0.22381449
],
[
1.87922421,
1.2267... | [
-10.800353901,
-0.627052088,
-1.062191414,
-0.627052183,
-10.782955226,
0.395422053,
-1.062190773,
0.395421454,
-13.254187909
] | matpes-custom_67510f51969bff2ecc001a79 | null | PBE | null | null | [
0.1596197805,
0.9113899296,
0.7954101099,
1.0126212134,
1.2513679043,
2.3943968842,
0.7492992328,
0.3593688994,
1.1589572226,
0.4774369644,
0.9850981226,
1.3522564992,
1.0571681264,
0.8401748361,
0.6806826304,
0.6805030311,
1.8349249,
0.5749132373,
1.989853093,
1.6098170405,
... | null | null | [
0.048313,
0.104753,
0.053011,
0.123479,
0.078068,
0.047131,
0.054859,
0.117087,
0.129377,
0.081389,
0.122477,
0.083842,
0.188917,
0.093406,
0.165344,
0.105902,
0.048515,
0.101214,
-0.013478,
0.048993,
0.14917,
-0.082487,
0.063723,
0.104543,
0.023307,
0.01332,
0.07... | {
"partial_charges": [
-0.113288,
0.020427,
-0.098087,
0.075337,
-0.003595,
-0.042305,
-0.041807,
0.046203,
0.091573,
0.046097,
0.072453,
-0.00037,
0.16744,
0.058474,
0.146666,
0.035805,
-0.076811,
0.054739,
0.004791,
-0.005391,
0.161... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
9 | [
"Be",
"Pd",
"Y"
] | 3 | {
"Y": 2,
"Be": 2,
"Pd": 5
} | {
"Y": 2,
"Be": 2,
"Pd": 5
} | Y2Be2Pd5 | A2B2C5 | Be-Pd-Y | 147.835991 | 8.176401 | 16.426221 | {
"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": [
[
4.05683374,
0,
0
],
[
0,
4.05683374,
0
],
[
0,
0,
8.98267646
]
],
"pbc": [
true,
... | -52.491188 | [
[
-0.52645813,
0.02273698,
0.36089391
],
[
0.03661937,
-1.09620469,
0.18447299
],
[
-0.01242069,
-1.00092834,
-0.50444254
],
[
0.46890777,
-0.34706062,
0.12152693
],
[
-0.57807244,
1.46188634,
0.72460338
],
[
-0.72635325,
0.7573... | [
-1.607677956,
0.579479234,
0.043033726,
0.579478877,
-3.845144491,
0.357825115,
0.043033733,
0.357825053,
-0.955223298
] | matpes-custom_67510f51969bff2ecc001a7a | null | PBE | null | null | [
0.6386857969,
1.1122211941,
1.1209255513,
0.5958979488,
1.730990894,
1.0643729878,
1.3837242778,
1.0033202051,
1.0091781305
] | null | null | [
-0.075771,
-0.255481,
-0.029071,
-0.030028,
0.063246,
0.080324,
0.077627,
0.07967,
0.089484
] | {
"partial_charges": [
0.853739,
0.921868,
0.027165,
0.002326,
-0.386564,
-0.366548,
-0.335131,
-0.372903,
-0.343954
],
"bond_order_sums": [
2.839866,
3.265875,
2.676295,
2.663688,
3.618018,
3.533428,
3.541533,
3.546581,
3.208896
],
"spin... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Ce",
"Si",
"Tm",
"Zn"
] | 4 | {
"Ce": 1,
"Tm": 1,
"Zn": 1,
"Si": 1
} | {
"Ce": 1,
"Tm": 1,
"Zn": 1,
"Si": 1
} | CeTmZnSi | ABCD | Ce-Si-Tm-Zn | 87.93653 | 7.601405 | 21.984132 | {
"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": [
[
4.99146588,
0,
0
],
[
2.49573294,
4.32273625,
0
],
[
2.49573294,
1.44091208,
4.07551483
]
],
... | -18.396732 | [
[
0.22864194,
-0.75918888,
0.62422604
],
[
-0.32062379,
-0.22940457,
-0.47511321
],
[
0.46777065,
0.61914041,
-0.43113308
],
[
-0.37578881,
0.36945304,
0.28202025
]
] | [
-0.894949836,
0.235547077,
-0.456805576,
0.235547856,
-1.445505486,
0.055050317,
-0.456794514,
0.055051404,
-1.157076383
] | matpes-custom_67510f51969bff2ecc001a7c | null | PBE | null | null | [
1.0091100244,
0.6173804611,
0.8877048839,
0.5977024342
] | null | null | [
0.250924,
0.480895,
0.031575,
-0.763395
] | {
"partial_charges": [
1.026312,
1.101293,
-0.760688,
-1.366918
],
"bond_order_sums": [
3.423979,
2.815929,
2.974772,
3.795331
],
"spin_moments": [
0.781876,
0.017886,
0.018298,
0.017499
],
"dipoles": [
[
0.022418,
-0.0173,
0.031577
... | {
"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",
"Ni",
"Pt",
"Zn"
] | 4 | {
"Ac": 2,
"Zn": 2,
"Ni": 2,
"Pt": 6
} | {
"Ac": 1,
"Zn": 1,
"Ni": 1,
"Pt": 3
} | AcZnNiPt3 | ABCD3 | Ac-Ni-Pt-Zn | 232.558795 | 13.371699 | 19.3799 | {
"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": [
[
5.77055921,
0,
0
],
[
0,
6.64578543,
0
],
[
0,
-3.32289272,
6.06413068
]
],
"pbc": [
... | -62.517339 | [
[
-0.11667283,
-0.31041917,
-0.28940203
],
[
-0.80582129,
0.7340945,
-0.14187976
],
[
0.19069885,
-0.40808016,
0.18946112
],
[
0.64300318,
-0.16139712,
-1.37438463
],
[
0.85309305,
2.20363931,
0.28894839
],
[
-0.39705997,
0.1647... | [
-1.615856329,
-1.959093523,
0.660163273,
-1.959093529,
-1.05008169,
3.332718645,
0.660163349,
3.33271961,
-2.737443159
] | matpes-custom_67510f51969bff2ecc001a7d | null | PBE | null | null | [
0.4401433236,
1.0992600023,
0.4886624442,
1.525921109,
2.3806060431,
0.4624951541,
1.5241745739,
0.6298138857,
0.4358563665,
1.5472950035,
1.7670038073,
1.4326412535
] | null | null | [
0.018844,
-0.066001,
0.044126,
0.027002,
-0.106146,
-0.116202,
0.004816,
0.036278,
0.051844,
0.046581,
0.049056,
0.009803
] | {
"partial_charges": [
1.153289,
1.070286,
-0.076079,
-0.027988,
-0.048008,
-0.024685,
-0.556708,
-0.272126,
-0.21626,
-0.184876,
-0.236485,
-0.580359
],
"bond_order_sums": [
3.210201,
3.700668,
3.293901,
3.58039,
3.409245,
3.438015,
3.84... | {
"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",
"C",
"Rh",
"Th"
] | 4 | {
"Th": 2,
"Al": 2,
"Rh": 2,
"C": 2
} | {
"Th": 1,
"Al": 1,
"Rh": 1,
"C": 1
} | ThAlRhC | ABCD | Al-C-Rh-Th | 140.219792 | 8.856596 | 17.527474 | {
"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": [
[
3.96838326,
0,
0
],
[
0,
3.96838326,
0
],
[
0,
0,
8.90393748
]
],
"pbc": [
true,
... | -59.112187 | [
[
-0.00952016,
0.19841982,
-0.19178008
],
[
0.38103543,
-0.84178219,
0.65824788
],
[
0.34554699,
0.18222391,
-0.85188654
],
[
0.00717446,
0.16407194,
0.61761722
],
[
0.26228193,
0.83448084,
0.50946035
],
[
-0.43766871,
-0.127679... | [
0.285714867,
0.481489924,
1.089110231,
0.481489953,
-5.142102194,
-0.267841214,
1.089110013,
-0.267840906,
-0.335679052
] | matpes-custom_67510f51969bff2ecc001a7e | null | PBE | null | null | [
0.2761171083,
1.1344935107,
0.9371867224,
0.6390791068,
1.0122746324,
1.0850568348,
0.5497024649,
0.9909350621
] | null | null | [
0.823338,
0.816975,
-0.653974,
-0.739311,
0.43288,
0.433694,
-0.554116,
-0.559487
] | {
"partial_charges": [
1.421359,
1.429655,
0.737971,
0.782924,
-0.793401,
-0.79061,
-1.403792,
-1.384105
],
"bond_order_sums": [
3.857685,
4.000308,
3.483329,
3.58097,
4.702756,
4.705987,
3.474715,
3.402858
],
"spin_moments": [
-0.000124,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
18 | [
"Al",
"Ga",
"Pr"
] | 3 | {
"Pr": 12,
"Al": 4,
"Ga": 2
} | {
"Pr": 6,
"Al": 2,
"Ga": 1
} | Pr6Al2Ga | AB2C6 | Al-Ga-Pr | 552.26445 | 5.827938 | 30.681358 | {
"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": [
[
8.41968003,
0.19067266,
-3.03748982
],
[
-4.35810212,
7.33820766,
-2.70395146
],
[
-0.06088459,
-0.19067263,
... | -80.78613 | [
[
-0.20387249,
0.48344463,
0.18949035
],
[
-0.57950045,
0.45940835,
0.71270769
],
[
0.56378855,
0.45766325,
-0.58818747
],
[
-0.08823818,
0.37147751,
-0.34915435
],
[
-1.01837914,
0.3254676,
-0.02146362
],
[
-0.03826169,
0.30370... | [
-1.311526616,
0.354251972,
0.177146993,
0.35425184,
-0.010093388,
0.452428288,
0.177146896,
0.452428399,
-0.294466073
] | matpes-custom_67510f51969bff2ecc001a7f | null | PBE | null | null | [
0.5578434325,
1.0270487111,
0.9344932741,
0.5173879366,
1.0693390101,
0.307846314,
0.4257147951,
0.5890208975,
0.4089534632,
0.8614549212,
0.1533960883,
0.3649480642,
1.2016898436,
1.0024152063,
0.3776028904,
0.3992975774,
1.0586162505,
0.5110558211
] | null | null | [
0.290459,
0.328856,
0.255736,
0.29914,
0.288791,
0.258479,
0.347419,
0.253698,
0.260609,
0.349923,
0.299145,
0.294457,
-0.678215,
-0.654091,
-0.651196,
-0.663488,
-0.445441,
-0.434278
] | {
"partial_charges": [
0.355038,
0.373659,
0.300674,
0.357491,
0.472106,
0.34423,
0.524922,
0.314066,
0.292458,
0.352236,
0.320813,
0.29569,
-0.589651,
-0.596807,
-0.557109,
-0.552404,
-1.07833,
-0.929082
],
"bond_order_sums": [
2.80906,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Al",
"Ba",
"H",
"Na"
] | 4 | {
"Ba": 2,
"Na": 1,
"Al": 1,
"H": 1
} | {
"Ba": 2,
"Na": 1,
"Al": 1,
"H": 1
} | Ba2NaAlH | ABCD2 | Al-Ba-H-Na | 154.026448 | 3.51061 | 30.80529 | {
"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": [
[
5.89090566,
0,
0
],
[
0,
5.89090566,
0
],
[
0,
0,
4.4384483
]
],
"pbc": [
true,
... | -12.386494 | [
[
0.35415472,
0.20576605,
0.01779507
],
[
0.32002084,
0.0058551,
-0.11895333
],
[
-0.16725994,
-0.03374487,
-0.28510228
],
[
0.18594987,
-0.32012943,
-0.01468137
],
[
-0.6928655,
0.14225314,
0.4009419
]
] | [
-1.928926178,
-0.133223895,
-0.386481678,
-0.133223873,
-0.187994777,
0.2787178,
-0.386481604,
0.278717782,
-0.468585767
] | matpes-custom_67510f51969bff2ecc001a80 | null | PBE | null | null | [
0.4099779232,
0.3414637828,
0.3322618152,
0.3705074206,
0.8130516368
] | null | null | [
0.089972,
0.078388,
0.237585,
-0.32514,
-0.080805
] | {
"partial_charges": [
0.445437,
0.445539,
0.087603,
-0.7393,
-0.239279
],
"bond_order_sums": [
2.01905,
2.073432,
1.086863,
2.550177,
1.081987
],
"spin_moments": [
0.000594,
0.000393,
0.000435,
0.000139,
0.00001
],
"dipoles": [
[
0.004... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cu",
"Ni",
"Tl",
"Zr"
] | 4 | {
"Zr": 1,
"Tl": 1,
"Cu": 1,
"Ni": 1
} | {
"Zr": 1,
"Tl": 1,
"Cu": 1,
"Ni": 1
} | ZrTlCuNi | ABCD | Cu-Ni-Tl-Zr | 66.46337 | 10.439597 | 16.615842 | {
"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": [
[
4.54672951,
0,
0
],
[
2.27336476,
3.93758326,
0
],
[
2.27336476,
1.31252775,
3.7123891
]
],
... | -20.289583 | [
[
0.51249364,
0.45500452,
-0.08142487
],
[
-0.70408686,
-0.84351473,
0.53316141
],
[
0.18613021,
0.07231487,
-0.80399476
],
[
0.00546301,
0.31619535,
0.35225821
]
] | [
-1.830474117,
0.269352371,
0.581334913,
0.269352465,
-1.280488499,
0.475319171,
0.581335366,
0.475319622,
-3.08107411
] | matpes-custom_67510f51969bff2ecc001a81 | null | PBE | null | null | [
0.6901513267,
1.2212765843,
0.8284210702,
0.4733869351
] | null | null | [
0.311503,
-0.333805,
0.113136,
-0.090834
] | {
"partial_charges": [
0.981818,
-0.152202,
-0.233768,
-0.595848
],
"bond_order_sums": [
3.492724,
4.202041,
3.088658,
3.497811
],
"spin_moments": [
-0.000147,
-0.000017,
0.000007,
0.000293
],
"dipoles": [
[
0.01236,
0.008257,
-0.001685... | {
"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",
"Cd",
"Ir",
"La"
] | 4 | {
"Ca": 12,
"La": 24,
"Cd": 12,
"Ir": 12
} | {
"Ca": 1,
"La": 2,
"Cd": 1,
"Ir": 1
} | CaLa2CdIr | ABCD2 | Ca-Cd-Ir-La | 2,089.6938 | 5.936068 | 34.82823 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.62105186,
0,
0
],
[
0,
11.08070124,
0
],
[
0,
0,
11.34636902
]
],
"pbc": [
true,... | -266.249858 | [
[
-0.00455041,
-0.67397405,
1.91324872
],
[
0.10700798,
-0.66365398,
0.07786663
],
[
-0.10929541,
-0.97029368,
0.32719186
],
[
-0.31312613,
-0.36774359,
-0.06255783
],
[
-0.15328465,
-0.0063101,
0.19588163
],
[
0.46807816,
-0.40... | [
-0.860832601,
0.032210953,
-0.261787318,
0.032211098,
-0.83382507,
0.26336167,
-0.26178739,
0.263361608,
-1.168475807
] | matpes-custom_67510f51969bff2ecc001a82 | null | PBE | null | null | [
2.0284926401,
0.6767204187,
1.0297911562,
0.4870285447,
0.2488083886,
1.7926750806,
2.3827405778,
1.363508086,
1.0842076193,
0.1737823107,
1.6312438947,
1.0379698364,
1.4595855887,
0.6247906936,
0.5772826731,
1.3666150767,
1.340675817,
0.2254344699,
1.5496191506,
0.6231648618,
... | null | null | [
-0.014858,
0.071027,
0.041582,
0.012691,
0.049676,
0.03438,
0.053963,
0.015679,
0.000919,
0.086506,
0.002786,
0.012962,
0.128826,
0.069579,
0.137708,
0.064808,
0.062546,
0.140986,
0.02288,
0.066506,
0.043607,
0.125056,
0.141486,
0.068639,
0.135675,
0.068984,
0.072... | {
"partial_charges": [
0.914084,
0.732471,
0.803373,
0.861833,
0.873666,
0.706793,
0.854295,
0.803378,
0.863452,
0.778485,
0.771803,
0.861692,
0.760453,
0.525415,
0.755971,
0.825784,
0.821672,
0.706608,
0.947834,
0.945268,
0.78474,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"K",
"Os",
"Pt"
] | 3 | {
"K": 36,
"Os": 18,
"Pt": 18
} | {
"K": 2,
"Os": 1,
"Pt": 1
} | K2OsPt | ABC2 | K-Os-Pt | 1,548.268334 | 8.948187 | 21.503727 | {
"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": [
[
11.93484945,
0,
0
],
[
0,
11.93484945,
0
],
[
0,
0,
10.86956944
]
],
"pbc": [
true,... | -264.53175 | [
[
0.94448747,
-0.03212704,
-0.24088498
],
[
0.76121455,
0.33215883,
-0.39402396
],
[
0.85636595,
0.42257113,
0.18550556
],
[
-0.7712057,
-0.59931614,
-0.07291585
],
[
1.23051123,
1.62539741,
0.39661538
],
[
-1.23583188,
-0.05812... | [
-6.129334077,
0.76498766,
-0.329502624,
0.76498876,
-7.125708534,
0.788060707,
-0.329507962,
0.788056991,
-8.727076883
] | matpes-custom_67510f51969bff2ecc001a83 | null | PBE | null | null | [
0.9752508915,
0.9192561996,
0.9728007571,
0.9794155342,
2.0768674458,
1.3430119701,
1.588604419,
0.946239867,
0.6004564713,
0.6994676406,
0.8642576644,
1.4698229983,
0.8031211989,
1.4544679901,
1.1757513455,
1.8763078372,
1.1555686805,
0.6859365102,
1.0916500457,
1.0794221394,
... | null | null | [
0.220436,
0.210281,
0.224818,
0.231255,
0.221896,
0.217226,
0.242396,
0.231167,
0.218688,
0.223153,
0.200967,
0.204066,
0.230993,
0.238183,
0.223131,
0.257904,
0.226653,
0.216601,
0.23398,
0.230832,
0.248737,
0.234881,
0.24472,
0.258034,
0.22469,
0.217391,
0.22358... | {
"partial_charges": [
0.579911,
0.580396,
0.587718,
0.614436,
0.607274,
0.580893,
0.602533,
0.607118,
0.568251,
0.592354,
0.565571,
0.582081,
0.602261,
0.577355,
0.577422,
0.596158,
0.586584,
0.557925,
0.565643,
0.594144,
0.598487,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
20 | [
"Mn",
"Ni",
"S"
] | 3 | {
"Mn": 6,
"Ni": 2,
"S": 12
} | {
"Mn": 3,
"Ni": 1,
"S": 6
} | Mn3NiS6 | AB3C6 | Mn-Ni-S | 335.699851 | 4.114474 | 16.784993 | {
"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": [
[
6.12364114,
0,
0
],
[
0,
7.47932297,
0.08939547
],
[
0,
-1.5818708,
7.3106736
]
],
"pbc":... | -120.160707 | [
[
-0.31297885,
0.71662204,
0.22050747
],
[
0.29208542,
0.10781555,
-0.16830669
],
[
0.2117029,
-0.10489242,
-0.76023518
],
[
-0.28673496,
-0.33530337,
-0.29765264
],
[
1.46855983,
-0.19064463,
-0.54697838
],
[
-0.21374443,
0.274... | [
-0.958300358,
-0.073600603,
0.343926868,
-0.073602377,
-1.084527818,
0.446611764,
0.343914962,
0.446568423,
-2.01924998
] | matpes-custom_67510f51969bff2ecc001a84 | null | PBE | null | null | [
0.8124816632,
0.3539282799,
0.7961017941,
0.532205206,
1.578669914,
1.447044109,
0.8453897502,
0.2170988338,
0.181297449,
0.6251715135,
0.8684204392,
0.7555822706,
1.0916547503,
0.9379423594,
0.8258273041,
0.720155388,
0.7128239234,
0.8775703946,
0.9732360147,
1.3139500907
] | null | null | [
0.358075,
0.37705,
0.360449,
0.328436,
0.372865,
0.347772,
0.358124,
0.378897,
-0.223934,
-0.204386,
-0.288625,
-0.304831,
-0.214579,
-0.255441,
-0.254621,
-0.257697,
-0.209718,
-0.252097,
-0.189055,
-0.226683
] | {
"partial_charges": [
0.633525,
0.628653,
0.646291,
0.615673,
0.63306,
0.600587,
0.359005,
0.434879,
-0.391015,
-0.354545,
-0.419837,
-0.438827,
-0.315684,
-0.379787,
-0.375368,
-0.375642,
-0.345913,
-0.400801,
-0.360972,
-0.393285
],
... | {
"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",
"Br",
"K"
] | 3 | {
"K": 1,
"As": 1,
"Br": 3
} | {
"K": 1,
"As": 1,
"Br": 3
} | KAsBr3 | ABC3 | As-Br-K | 163.471273 | 3.593204 | 32.694255 | {
"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": [
[
5.46781504,
0,
0
],
[
0,
5.46781504,
0
],
[
0,
0,
5.46781504
]
],
"pbc": [
true,
... | -14.621754 | [
[
-0.05362768,
-0.03327114,
0.01840183
],
[
0.7135336,
0.36761039,
-0.63467091
],
[
-0.18589578,
-0.60884882,
0.16514003
],
[
0.09243862,
0.21216432,
0.44214944
],
[
-0.56644876,
0.06234525,
0.00897961
]
] | [
-1.465613006,
-0.048247093,
-0.154328842,
-0.048246993,
-1.27012372,
-0.042885868,
-0.154328838,
-0.042885813,
-1.435059088
] | matpes-custom_67510f51969bff2ecc001a85 | null | PBE | null | null | [
0.0657383006,
1.0232667107,
0.6576665995,
0.4990538292,
0.5699401383
] | null | null | [
0.357643,
0.088737,
-0.159213,
-0.127598,
-0.159569
] | {
"partial_charges": [
0.856165,
0.473906,
-0.461047,
-0.398714,
-0.47031
],
"bond_order_sums": [
0.454141,
3.082793,
1.603613,
1.68446,
1.6392
],
"spin_moments": [
-0.00007,
0.019627,
0.002787,
0.002764,
0.001383
],
"dipoles": [
[
-0.0... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cs",
"Ga",
"P"
] | 3 | {
"Cs": 1,
"Ga": 1,
"P": 3
} | {
"Cs": 1,
"Ga": 1,
"P": 3
} | CsGaP3 | ABC3 | Cs-Ga-P | 124.268224 | 3.949295 | 24.853645 | {
"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": [
[
4.99022388,
0,
0
],
[
0,
4.99022388,
0
],
[
0,
0,
4.99022388
]
],
"pbc": [
true,
... | -17.466043 | [
[
-0.48793635,
1.08855816,
0.35520632
],
[
-0.52652171,
-0.23305256,
0.29706994
],
[
0.87348936,
-1.06160913,
-0.27639211
],
[
0.81132002,
-0.14874889,
-0.43132761
],
[
-0.67035132,
0.35485242,
0.05544345
]
] | [
-2.79245537,
-1.595686625,
2.399912484,
-1.595686775,
0.040129834,
-1.37986583,
2.399912034,
-1.379866005,
1.533503465
] | matpes-custom_67510f51969bff2ecc001a86 | null | PBE | null | null | [
1.2446735633,
0.6479113798,
1.4022803591,
0.9308114279,
0.7605031942
] | null | null | [
1.250707,
0.065951,
-0.485044,
-0.44355,
-0.388065
] | {
"partial_charges": [
0.761578,
0.386285,
-0.383068,
-0.347383,
-0.417412
],
"bond_order_sums": [
1.718334,
3.454108,
2.730988,
2.684686,
2.620642
],
"spin_moments": [
-0.00002,
0.000034,
-0.00008,
-0.000103,
-0.000065
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Ga",
"Hf",
"In"
] | 3 | {
"Hf": 16,
"In": 32,
"Ga": 16
} | {
"Hf": 1,
"In": 2,
"Ga": 1
} | HfIn2Ga | ABC2 | Ga-Hf-In | 1,557.746011 | 8.150103 | 24.339781 | {
"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": [
[
13.03665436,
0,
0
],
[
6.51832716,
11.29007384,
0
],
[
1.62958179,
0.94083949,
10.58360723
]
... | -258.890689 | [
[
-0.81810758,
-0.10892498,
0.78579222
],
[
0.18070517,
1.18162548,
-0.29929865
],
[
-0.40889691,
0.10508082,
0.62233667
],
[
0.09790927,
0.05553479,
-0.00742921
],
[
0.92226004,
0.67568248,
-0.00746478
],
[
-0.57047816,
0.26862... | [
-3.81648044,
-0.211602337,
-0.653394658,
-0.211602445,
-4.018121143,
-0.332021127,
-0.653394527,
-0.332020953,
-5.096168231
] | matpes-custom_67510f51969bff2ecc001a87 | null | PBE | null | null | [
1.1395762707,
1.2322632898,
0.7520249946,
0.1128074963,
1.1433136569,
1.0176974323,
2.690278784,
0.661626867,
1.0563510143,
1.0148360566,
2.2700198784,
0.6730857744,
0.503447622,
1.4436995887,
1.0978445118,
0.8749932015,
0.9400016986,
2.1273318715,
1.4654606847,
1.3793052577,
... | null | null | [
0.13322,
0.118741,
0.165402,
0.163378,
0.143638,
0.162153,
0.057296,
0.095764,
0.153319,
0.113711,
0.07564,
0.144688,
0.177708,
0.142645,
0.120236,
0.083077,
-0.048603,
-0.053008,
-0.011687,
-0.023071,
-0.043493,
0.000677,
-0.050544,
-0.108977,
-0.031711,
0.01436,
... | {
"partial_charges": [
0.025348,
0.066127,
0.039612,
0.05774,
0.047438,
0.062179,
0.038564,
0.053178,
0.07915,
0.019438,
0.013995,
0.086026,
0.075087,
0.049056,
0.062317,
0.013594,
0.025807,
-0.066583,
0.001991,
0.007037,
-0.000217,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
24 | [
"Au",
"Na",
"Pb"
] | 3 | {
"Na": 12,
"Pb": 4,
"Au": 8
} | {
"Na": 3,
"Pb": 1,
"Au": 2
} | Na3PbAu2 | AB2C3 | Au-Na-Pb | 712.472276 | 6.247156 | 29.686345 | {
"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": [
[
8.40704455,
-5e-8,
-2.9954491
],
[
-9.8e-7,
9.86457453,
6e-8
],
[
-0.83560765,
0,
8.88877922
]
... | -59.68769 | [
[
-0.16650098,
0.49200609,
-1.03158453
],
[
-0.24702057,
-0.3694564,
-0.13611403
],
[
-0.01873946,
-0.11511654,
0.57785622
],
[
-0.01266826,
-0.29406139,
-0.47772413
],
[
0.31851996,
0.15385982,
-0.12966613
],
[
-0.0011729,
0.27... | [
-0.488454664,
0.015581509,
-0.034373532,
0.015581445,
-1.168649097,
0.096986818,
-0.034373521,
0.096986936,
-0.965429231
] | matpes-custom_67510f51969bff2ecc001a88 | null | PBE | null | null | [
1.1549715198,
0.4648055751,
0.5895089449,
0.5611175726,
0.3767507324,
0.3765843476,
0.1602348483,
0.3553733989,
0.676416913,
0.4020937269,
0.4656421349,
0.3785763871,
0.8980483299,
0.3960370571,
0.6814660832,
0.2665508619,
0.6798185259,
0.5921539024,
0.2664683407,
0.1179045722,... | null | null | [
0.239271,
0.178339,
0.209704,
0.208735,
0.19639,
0.182746,
0.186076,
0.200297,
0.190117,
0.175316,
0.182952,
0.183296,
-0.308707,
-0.193955,
-0.212598,
-0.27542,
-0.184966,
-0.192754,
-0.207956,
-0.217283,
-0.163354,
-0.125914,
-0.112353,
-0.137977
] | {
"partial_charges": [
0.691365,
0.610673,
0.631632,
0.662855,
0.630148,
0.604356,
0.603039,
0.657516,
0.659546,
0.677139,
0.679016,
0.677405,
-0.071692,
0.042281,
-0.07246,
-0.068301,
-0.968588,
-0.96863,
-0.952143,
-1.029168,
-0.961... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Bi",
"I",
"Tc"
] | 3 | {
"Tc": 18,
"Bi": 36,
"I": 18
} | {
"Tc": 1,
"Bi": 2,
"I": 1
} | TcBi2I | ABC2 | Bi-I-Tc | 1,935.946867 | 9.925403 | 26.888151 | {
"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,
11.32360989,
11.32360989
],
[
11.32360989,
0,
11.32360989
],
[
7.54907326,
7.54907326,
0
]
... | -275.918103 | [
[
0.05170683,
0.26950251,
0.15276441
],
[
0.0583461,
-0.47221075,
0.00963955
],
[
1.12612544,
0.12775742,
0.78839545
],
[
0.43773001,
-0.63464106,
0.05335756
],
[
-0.20662623,
0.22211162,
-0.54441289
],
[
-0.70732509,
-1.3168941... | [
-7.655545592,
0.06757295,
-1.253821892,
0.067572509,
-6.453081583,
0.824583228,
-1.25382192,
0.824579337,
-6.620531182
] | matpes-custom_67510f51969bff2ecc001a89 | null | PBE | null | null | [
0.3140735012,
0.4758993389,
1.3805969182,
0.7728026047,
0.6232281809,
2.0425691542,
0.8008202562,
0.9241186401,
1.0704658184,
0.3695351942,
0.9356376733,
1.1580992514,
0.5113639538,
1.2215378714,
0.5920260284,
1.340168922,
1.0437542601,
1.6205827862,
1.8207424913,
1.5834847009,... | null | null | [
-0.010316,
0.026411,
0.013871,
0.013698,
0.023646,
0.02443,
0.00229,
0.008402,
0.017945,
0.006918,
0.030437,
0.049507,
0.014819,
0.036937,
0.02206,
0.010421,
0.026144,
0.035516,
-0.06376,
0.007066,
-0.049326,
-0.012533,
0.020236,
-0.064804,
-0.057577,
0.057224,
-0... | {
"partial_charges": [
-0.396129,
-0.172145,
-0.328287,
-0.243623,
-0.131112,
-0.262179,
-0.293751,
-0.274233,
-0.231997,
-0.198825,
-0.202706,
-0.250891,
-0.271425,
-0.220498,
-0.300252,
-0.290807,
-0.205558,
-0.350019,
0.135997,
0.12390... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Fe",
"Ir",
"Zn"
] | 3 | {
"Zn": 1,
"Fe": 2,
"Ir": 1
} | {
"Zn": 1,
"Fe": 2,
"Ir": 1
} | ZnFe2Ir | ABC2 | Fe-Ir-Zn | 52.531313 | 11.674249 | 13.132828 | {
"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": [
[
4.51349864,
-0.04116598,
-3e-8
],
[
1.34031026,
4.31009664,
-3e-8
],
[
-2.92690673,
-2.13446699,
2.6926... | -26.339223 | [
[
-0.41480319,
0.64339403,
0.17037063
],
[
0.64182257,
-0.57977695,
-1.22382088
],
[
-0.27590154,
0.70098872,
1.02751493
],
[
0.04888216,
-0.76460581,
0.02593532
]
] | [
-3.339140612,
-1.676929497,
0.234435664,
-1.676927785,
-1.17003705,
-1.152076525,
0.234433041,
-1.152092401,
-2.486830015
] | matpes-custom_67510f51969bff2ecc001a8a | null | PBE | null | null | [
0.7842472288,
1.4986043739,
1.2740854668,
0.7666056033
] | null | null | [
0.087661,
-0.037226,
-0.042203,
-0.008232
] | {
"partial_charges": [
0.229676,
0.109151,
0.099446,
-0.438273
],
"bond_order_sums": [
3.371313,
3.638759,
3.729201,
5.031982
],
"spin_moments": [
-0.006371,
2.233045,
2.297251,
1.107112
],
"dipoles": [
[
-0.015071,
0.018801,
0.004382
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
24 | [
"Cd",
"Mg",
"Sr"
] | 3 | {
"Sr": 2,
"Mg": 4,
"Cd": 18
} | {
"Sr": 1,
"Mg": 2,
"Cd": 9
} | SrMg2Cd9 | AB2C9 | Cd-Mg-Sr | 570.697826 | 6.680176 | 23.779076 | {
"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": [
[
7.10922658,
0,
3.27295414
],
[
3.55461329,
8.53926841,
1.63647657
],
[
-0.016435,
0,
9.39319866
]... | -25.539017 | [
[
-0.09207317,
0.27599972,
-0.19395473
],
[
-0.09347335,
0.07663131,
0.25080104
],
[
-0.25630134,
-0.23043513,
-0.57594937
],
[
0.23304821,
-0.42991233,
0.82224163
],
[
0.62599666,
1.0153475,
0.09019868
],
[
-0.76013437,
-0.2603... | [
-1.382663245,
0.228393632,
-0.188091415,
0.228393521,
-1.352577195,
-0.207201848,
-0.188091716,
-0.207201771,
-1.537852837
] | matpes-custom_67510f51969bff2ecc001a8b | null | PBE | null | null | [
0.3496737785,
0.2784075906,
0.6711992274,
0.9566699419,
1.1962182769,
0.8094674472,
0.2679796822,
0.684211837,
0.4237673198,
0.4483121728,
0.540020214,
0.4569662323,
0.7809398346,
0.68628433,
0.8101705512,
0.2294665229,
0.5367944749,
0.3547999296,
1.1184784972,
0.6768607338,
... | null | null | [
-0.04856,
-0.042895,
-0.015109,
-0.018688,
-0.01794,
-0.018747,
0.03419,
0.041815,
0.007215,
0.003172,
0.000939,
0.009621,
0.007733,
0.00331,
0.003783,
0.007388,
0.014967,
0.004913,
0.001874,
0.010735,
-0.001321,
0.003001,
0.008122,
0.000482
] | {
"partial_charges": [
0.868504,
0.877624,
0.666645,
0.68296,
0.705182,
0.665664,
-0.348161,
-0.337962,
-0.195858,
-0.306148,
-0.267019,
-0.218472,
-0.210187,
-0.233513,
-0.240913,
-0.230309,
-0.18511,
-0.246392,
-0.241225,
-0.21544,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"In",
"K",
"Pb"
] | 3 | {
"K": 4,
"In": 4,
"Pb": 2
} | {
"K": 2,
"In": 2,
"Pb": 1
} | K2In2Pb | AB2C2 | In-K-Pb | 379.27917 | 4.509774 | 37.927917 | {
"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": [
[
8.05761916,
0,
0
],
[
0,
8.05761916,
0
],
[
0,
0,
5.84178432
]
],
"pbc": [
true,
... | -22.109382 | [
[
-0.09467722,
-0.128814,
0.0416622
],
[
-0.03382661,
-0.08978762,
0.02680591
],
[
0.25560793,
0.271108,
-0.00672417
],
[
-0.10133048,
0.03401413,
0.28334489
],
[
-0.13066189,
-0.2093176,
-0.03343595
],
[
-0.09367495,
-0.3400582... | [
-0.996633222,
-0.366463294,
0.042569521,
-0.366463328,
-1.154437124,
0.08940288,
0.042569754,
0.089403056,
-0.285930623
] | matpes-custom_67510f51969bff2ecc001a8c | null | PBE | null | null | [
0.1652046049,
0.0996223522,
0.3726663065,
0.3028351926,
0.2490067267,
0.3527277168,
0.2789687402,
0.3735411059,
0.210223003,
0.4489549104
] | null | null | [
0.299383,
0.296239,
0.291006,
0.31327,
-0.218451,
-0.169739,
-0.226408,
-0.17901,
-0.204608,
-0.201681
] | {
"partial_charges": [
0.539583,
0.530931,
0.53976,
0.536832,
-0.292172,
-0.279558,
-0.329726,
-0.263358,
-0.489619,
-0.492674
],
"bond_order_sums": [
0.870595,
0.871939,
0.848413,
0.89685,
2.892362,
2.599261,
2.746176,
2.76626,
3.078793,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
54 | [
"K",
"Pb",
"Te"
] | 3 | {
"K": 18,
"Te": 18,
"Pb": 18
} | {
"K": 1,
"Te": 1,
"Pb": 1
} | KTePb | ABC | K-Pb-Te | 2,121.504453 | 5.267823 | 39.287119 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.51011384,
0,
0
],
[
8.25505692,
14.29817802,
0
],
[
5.50337128,
3.1773729,
8.98696768
]
],... | -134.664752 | [
[
0.46029098,
0.06367017,
-0.26205714
],
[
-0.96199954,
-0.06362103,
1.63522268
],
[
0.08768553,
0.51201465,
-0.09990725
],
[
1.14188374,
-0.56367704,
1.25568287
],
[
-0.11069782,
-0.77985346,
-0.78517005
],
[
1.34229754,
-0.753... | [
-1.805764343,
-0.042127967,
-0.314671339,
-0.042127932,
-1.990782702,
0.279228549,
-0.314671376,
0.27922853,
-1.943076682
] | matpes-custom_67510f51969bff2ecc001a8d | null | PBE | null | null | [
0.5334750429,
1.8982739432,
0.5289888587,
1.7883986555,
1.1121678982,
1.8028273671,
0.8050587861,
0.6889680169,
2.2718535642,
1.4084338857,
1.2307690177,
1.1683926797,
2.6086527252,
2.0226499752,
2.3860480747,
0.2221797926,
2.1758712013,
2.3377225847,
0.6792187295,
1.4698205067... | null | null | [
0.488938,
0.574431,
0.38153,
0.584225,
0.494403,
0.573082,
0.467654,
0.412819,
0.54891,
0.585729,
0.458303,
0.535855,
0.729295,
0.50582,
0.606335,
0.359376,
0.563985,
0.634192,
-0.41756,
-0.457418,
-0.471038,
-0.458595,
-0.336131,
-0.532137,
-0.426182,
-0.411591,
... | {
"partial_charges": [
0.759609,
0.773253,
0.732905,
0.782312,
0.778818,
0.728111,
0.762224,
0.757929,
0.774777,
0.755081,
0.774189,
0.748493,
0.744526,
0.771499,
0.802913,
0.743558,
0.75288,
0.785946,
-0.842574,
-0.849885,
-0.913125,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Al",
"H",
"V"
] | 3 | {
"Al": 16,
"V": 16,
"H": 24
} | {
"Al": 2,
"V": 2,
"H": 3
} | Al2V2H3 | A2B2C3 | Al-H-V | 512.081774 | 4.121368 | 9.144317 | {
"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": [
[
5.92407656,
0,
0
],
[
0,
9.52646006,
1.2866812
],
[
-2.96203826,
-3.00293204,
8.66816836
]
],... | -275.129594 | [
[
-0.28477031,
-1.13967073,
1.56780771
],
[
-0.54092772,
1.10471289,
1.25886552
],
[
1.29301037,
-0.01460643,
0.29042486
],
[
-0.5289819,
-1.98890136,
-0.03385164
],
[
1.54189441,
-0.11306351,
1.0980316
],
[
1.49777488,
-0.59449... | [
-8.704077903,
1.551853641,
-2.853950184,
1.551854514,
-11.958554522,
-0.727448209,
-2.853949164,
-0.72745009,
-11.723262276
] | matpes-custom_67510f51969bff2ecc001a8e | null | PBE | null | null | [
1.9590723616,
1.7600385692,
1.3253059134,
2.0583236878,
1.8962845576,
2.2120481855,
1.6297875664,
1.0806380274,
4.5770473863,
2.3959114388,
2.6030932873,
0.9667914171,
0.9750967712,
0.7545772428,
0.8235652186,
1.489278809,
1.9265113837,
1.0039861037,
2.2840130525,
3.5632327437,... | null | null | [
-0.730984,
-0.410038,
-0.5127,
-0.739924,
-0.618376,
-0.567478,
-0.426033,
-0.580774,
-0.577606,
-0.635356,
-0.615216,
-0.530796,
-0.449241,
-0.759566,
-0.680869,
-0.63043,
0.609992,
0.562094,
0.637276,
0.646828,
0.599249,
0.728429,
0.61345,
0.653763,
0.788535,
0.60... | {
"partial_charges": [
-0.017319,
0.385158,
0.560155,
0.107229,
0.216642,
0.403143,
0.170167,
0.396386,
0.36467,
0.299777,
0.182345,
0.229083,
0.27824,
0.293721,
0.392888,
0.56301,
0.158977,
0.226562,
0.209253,
0.048764,
0.176077,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Cl",
"F",
"H",
"N"
] | 4 | {
"H": 32,
"N": 8,
"Cl": 16,
"F": 8
} | {
"H": 4,
"N": 1,
"Cl": 2,
"F": 1
} | H4NCl2F | ABC2D4 | Cl-F-H-N | 901.555989 | 1.590524 | 14.086812 | {
"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": [
[
8.76610228,
0.96917588,
-1.27915086
],
[
0.71698676,
14.4823907,
-2.95526248
],
[
-5.4683008,
-9.7181453,
... | -236.698551 | [
[
0.36665603,
1.05645678,
-2.42673785
],
[
0.82551058,
-0.61801514,
-0.25786808
],
[
3.55087439,
-1.26101347,
-0.34730591
],
[
0.14457642,
-0.5168401,
-0.26217491
],
[
0.13817538,
-0.03160085,
1.88154152
],
[
-1.12578404,
-1.747... | [
-0.366270327,
0.276823286,
-0.24085773,
0.276824457,
-3.256111648,
-0.912609797,
-0.24085943,
-0.912611645,
-2.024775239
] | matpes-custom_67510f51969bff2ecc001a8f | null | PBE | null | null | [
2.6720019021,
1.0629705441,
3.7841095782,
0.597295332,
1.886872953,
2.337345855,
3.0178248367,
5.366744592,
1.9647090889,
1.4835573777,
1.8970547649,
3.5015934699,
1.393127171,
0.8046038089,
2.3213373894,
1.1710363529,
2.3158735333,
2.0584733965,
6.1980225703,
1.3038263472,
1... | null | null | [
0.216528,
0.230914,
0.201626,
0.25367,
0.312311,
0.313748,
0.280959,
0.314539,
0.294017,
0.295409,
0.258817,
0.288602,
0.254571,
0.247728,
0.22963,
0.120505,
0.303594,
0.226605,
0.351864,
0.283994,
0.315938,
0.326311,
0.262582,
0.324551,
0.157225,
0.200626,
0.2145... | {
"partial_charges": [
0.388066,
0.269312,
0.283446,
0.325651,
0.410515,
0.354391,
0.296659,
0.352081,
0.337305,
0.322771,
0.350236,
0.380271,
0.298367,
0.297448,
0.282862,
0.092477,
0.334143,
0.309926,
0.372965,
0.332088,
0.382423,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"C",
"Cd",
"I"
] | 3 | {
"Cd": 1,
"C": 3,
"I": 1
} | {
"Cd": 1,
"C": 3,
"I": 1
} | CdC3I | ABC3 | C-Cd-I | 88.022099 | 5.194439 | 17.60442 | {
"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": [
[
4.44833248,
0,
0
],
[
0,
4.44833248,
0
],
[
0,
0,
4.44833248
]
],
"pbc": [
true,
... | -17.343989 | [
[
3.7009819,
0.77664088,
-3.50287439
],
[
0.32509633,
0.20340996,
0.40844295
],
[
-4.6916678,
-0.2594457,
-0.59063418
],
[
2.51396564,
1.35093249,
2.91588087
],
[
-1.84837607,
-2.07153764,
0.76918475
]
] | [
-1.409669541,
-2.781433808,
18.146327797,
-2.781434408,
-5.761192248,
4.209018691,
18.146329591,
4.209019093,
-6.298333985
] | matpes-custom_67510f51969bff2ecc001a90 | null | PBE | null | null | [
5.1546645936,
0.5602578683,
4.735811182,
4.0801229246,
2.8808692212
] | null | null | [
0.495097,
-0.223862,
-0.267965,
-0.254246,
0.250976
] | {
"partial_charges": [
0.66464,
-0.445289,
-0.269114,
-0.373956,
0.42372
],
"bond_order_sums": [
2.865594,
2.461502,
3.420765,
3.184209,
3.248072
],
"spin_moments": [
0.000126,
0.002057,
-0.000104,
0.001161,
-0.00025
],
"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 | [
"Er",
"In",
"Sm"
] | 3 | {
"Sm": 4,
"Er": 2,
"In": 4
} | {
"Sm": 2,
"Er": 1,
"In": 2
} | Sm2ErIn2 | AB2C2 | Er-In-Sm | 285.550795 | 8.113561 | 28.55508 | {
"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": [
[
3.74263266,
0,
-0.50198414
],
[
0,
5.37341793,
0
],
[
-0.00520946,
0,
14.19962652
]
],
"p... | -40.809024 | [
[
-0.55620325,
0.35233682,
0.06801648
],
[
0.0590128,
-0.47121882,
-0.08807693
],
[
0.50050519,
0.14648403,
-0.21882769
],
[
0.41556473,
-0.27167212,
-0.6845059
],
[
-0.1876981,
0.214946,
0.35155807
],
[
-0.3167855,
0.36037284,
... | [
-1.189760131,
0.164972088,
-0.184402944,
0.164972217,
0.067529221,
-0.067110229,
-0.184402678,
-0.067110512,
-1.787454425
] | matpes-custom_67510f51969bff2ecc001a91 | null | PBE | null | null | [
0.6619135379,
0.4829981703,
0.5655515663,
0.8456051754,
0.4527973457,
0.6242750801,
0.9473337436,
1.0099680103,
1.1093049138,
0.6012342883
] | null | null | [
0.32374,
0.355143,
0.077187,
0.084234,
0.363034,
0.362971,
-0.416992,
-0.391996,
-0.352195,
-0.405124
] | {
"partial_charges": [
0.862876,
0.910811,
0.163965,
0.125658,
0.693377,
0.717775,
-0.869428,
-0.759128,
-0.845859,
-1.000046
],
"bond_order_sums": [
2.706375,
2.748719,
3.52486,
3.507458,
2.92873,
2.685758,
3.393967,
3.416842,
3.202566,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Li",
"Ru",
"Zr"
] | 3 | {
"Li": 16,
"Zr": 32,
"Ru": 16
} | {
"Li": 1,
"Zr": 2,
"Ru": 1
} | LiZr2Ru | ABC2 | Li-Ru-Zr | 1,250.089634 | 6.173234 | 19.532651 | {
"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": [
[
11.98011036,
0.01376392,
0
],
[
-4.7419796,
11.00167548,
0
],
[
0,
0,
9.47995978
]
],
"pb... | -429.817677 | [
[
0.20222178,
0.06575658,
-2.21144165
],
[
0.09296465,
0.75673869,
-0.93076026
],
[
-0.01558865,
-0.32648455,
0.43108006
],
[
0.09376547,
0.03284944,
0.38792007
],
[
0.49221875,
0.24294925,
1.34498144
],
[
0.59884355,
-0.1157723... | [
-3.203934722,
-0.885334615,
-0.035898179,
-0.885334625,
-2.666969008,
-0.239044962,
-0.03589767,
-0.239044367,
-2.297818753
] | matpes-custom_67510f51969bff2ecc001a92 | null | PBE | null | null | [
2.2216416785,
1.2031668765,
0.5409853838,
0.4004410441,
1.4526798374,
0.6540167378,
0.8922096113,
0.6641878339,
0.6012710802,
1.4606950091,
0.5527180337,
0.3250727937,
1.4396297741,
0.914772353,
0.7094991379,
0.3328385612,
0.7019112783,
1.0056769497,
1.3075123317,
0.8228908971,... | null | null | [
-0.046905,
-0.033202,
-0.045324,
-0.055907,
-0.029064,
-0.04229,
-0.061921,
-0.033753,
-0.020713,
-0.043833,
-0.043043,
-0.012869,
-0.011115,
-0.029507,
-0.044718,
-0.028941,
0.058214,
0.022331,
0.105165,
-0.028173,
0.067805,
-0.044991,
0.100378,
0.072962,
0.058416,
... | {
"partial_charges": [
0.470098,
0.473429,
0.408892,
0.435671,
0.375055,
0.446997,
0.489354,
0.373847,
0.399245,
0.39647,
0.348848,
0.436413,
0.447165,
0.403693,
0.445956,
0.389937,
0.266894,
-0.186825,
0.498709,
-0.304091,
0.423369,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
11 | [
"La",
"Pr",
"Sn"
] | 3 | {
"La": 4,
"Pr": 5,
"Sn": 2
} | {
"La": 4,
"Pr": 5,
"Sn": 2
} | La4Pr5Sn2 | A2B4C5 | La-Pr-Sn | 465.025587 | 5.347642 | 42.275053 | {
"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": [
[
5.16346707,
0,
0
],
[
2.58173354,
4.47169366,
0
],
[
2.58173354,
1.49056455,
20.14018213
]
],... | -47.928768 | [
[
0.00718208,
-0.00860101,
0.06576463
],
[
-0.06200423,
0.47157174,
-0.00089742
],
[
0.02637466,
-0.18642853,
-0.27565112
],
[
0.13021659,
-0.1163115,
-0.30588854
],
[
1.15104091,
1.65884418,
-0.24287047
],
[
-0.10486284,
0.0918... | [
-0.301146643,
0.441787293,
0.171228111,
0.441787214,
-0.792684075,
0.363783727,
0.171228262,
0.363783892,
-0.133291521
] | matpes-custom_67510f51969bff2ecc001a93 | null | PBE | null | null | [
0.0667124142,
0.4756314076,
0.3338184528,
0.3522109088,
2.0336285932,
0.4188103585,
0.5826782657,
0.0498336661,
0.3335982926,
1.2688454316,
0.4760861071
] | null | null | [
-0.107425,
0.283886,
0.272529,
-0.10728,
0.253303,
0.085355,
0.123723,
0.090087,
0.258969,
-0.575359,
-0.577788
] | {
"partial_charges": [
0.014407,
0.577511,
0.575619,
0.017214,
0.616675,
-0.095541,
0.317437,
-0.10611,
0.654071,
-1.265392,
-1.305891
],
"bond_order_sums": [
3.972485,
2.961936,
2.985344,
3.986721,
3.664406,
3.239751,
3.322478,
3.20636,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Cl",
"I",
"N",
"Te"
] | 4 | {
"Te": 2,
"I": 1,
"N": 1,
"Cl": 1
} | {
"Te": 2,
"I": 1,
"N": 1,
"Cl": 1
} | Te2INCl | ABCD2 | Cl-I-N-Te | 147.094986 | 4.87188 | 29.418997 | {
"crystal_system": "tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.1543129,
0,
0
],
[
0,
6.1543129,
0
],
[
0,
0,
3.88363784
]
],
"pbc": [
true,
... | -11.54122 | [
[
-0.00852655,
-0.02272539,
-0.00535066
],
[
0.02438265,
-0.00004997,
-0.00873663
],
[
-0.02776399,
0.02280446,
-0.06940977
],
[
-0.00370171,
-0.0052123,
0.08268245
],
[
0.0156096,
0.0051832,
0.00081461
]
] | [
-0.394927934,
-0.000063165,
-0.000761692,
-0.000063108,
-0.405963717,
0.000659836,
-0.000761748,
0.000659935,
0.426644018
] | matpes-custom_67510f51969bff2ecc001a94 | null | PBE | null | null | [
0.0248550793,
0.0259006722,
0.078157525,
0.0829292365,
0.0164678099
] | null | null | [
0.100061,
0.099745,
0.622618,
-0.553968,
-0.268456
] | {
"partial_charges": [
0.125523,
0.125387,
0.76126,
-0.640429,
-0.371741
],
"bond_order_sums": [
1.966411,
1.965641,
4.647135,
3.030423,
1.008719
],
"spin_moments": [
0.320815,
0.322732,
0.015412,
-0.010954,
0.134463
],
"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 | [
"Co",
"Hf",
"Y"
] | 3 | {
"Y": 2,
"Hf": 4,
"Co": 4
} | {
"Y": 1,
"Hf": 2,
"Co": 2
} | Y(HfCo)2 | AB2C2 | Co-Hf-Y | 179.85168 | 10.410051 | 17.985168 | {
"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": [
[
7.79039849,
0,
0
],
[
0,
7.79039849,
0
],
[
0,
0,
2.96343327
]
],
"pbc": [
true,
... | -80.913688 | [
[
-0.39186038,
0.08562706,
0.14054198
],
[
-0.30773639,
-0.08267633,
-0.27807616
],
[
0.97199546,
-0.62128024,
-0.20719725
],
[
0.37580685,
0.01362352,
0.28697477
],
[
-1.31627902,
-0.1717116,
-0.63858732
],
[
-0.49006092,
0.332... | [
-0.668624946,
-0.33557451,
0.117433716,
-0.335574247,
0.591622653,
-0.694127019,
0.117433684,
-0.694126628,
-2.189382446
] | matpes-custom_67510f51969bff2ecc001a95 | null | PBE | null | null | [
0.4250159985,
0.4229224657,
1.1720473588,
0.4730442975,
1.4730475543,
0.5940676327,
0.3923619461,
0.9306800973,
0.5929552209,
0.7930957052
] | null | null | [
0.037945,
0.067836,
0.024099,
0.04225,
0.035696,
0.056857,
-0.063644,
-0.057579,
-0.073045,
-0.070415
] | {
"partial_charges": [
0.496556,
0.577254,
0.576433,
0.551402,
0.591316,
0.574463,
-0.852566,
-0.82586,
-0.856432,
-0.832566
],
"bond_order_sums": [
3.384778,
3.170474,
4.529322,
4.409802,
4.519469,
4.346177,
3.876588,
3.876149,
4.144379,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Be",
"Dy",
"Ni",
"Sm"
] | 4 | {
"Sm": 1,
"Dy": 1,
"Be": 1,
"Ni": 1
} | {
"Sm": 1,
"Dy": 1,
"Be": 1,
"Ni": 1
} | SmDyBeNi | ABCD | Be-Dy-Ni-Sm | 80.898472 | 7.811569 | 20.224618 | {
"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": [
[
4.85458123,
0,
0
],
[
2.42729061,
4.20419067,
0
],
[
2.42729061,
1.40139689,
3.96374898
]
],
... | -18.649149 | [
[
-0.00638272,
-0.11969898,
1.31886498
],
[
-0.06019762,
0.33092067,
-0.24947538
],
[
-0.00593629,
-0.15592844,
-0.8905891
],
[
0.07251663,
-0.05529324,
-0.1788005
]
] | [
-0.014254153,
-0.162651994,
0.185009579,
-0.162651749,
0.846257173,
-0.041623368,
0.185009793,
-0.041623536,
-2.502647059
] | matpes-custom_67510f51969bff2ecc001a96 | null | PBE | null | null | [
1.3243011064,
0.4187722633,
0.9041558842,
0.2007127869
] | null | null | [
0.030664,
0.123872,
0.021542,
-0.176078
] | {
"partial_charges": [
0.990022,
0.987398,
-0.691221,
-1.286199
],
"bond_order_sums": [
3.13556,
2.962931,
2.504865,
3.404607
],
"spin_moments": [
-0.000036,
-0.000006,
-0.000629,
-0.00348
],
"dipoles": [
[
0.002736,
-0.007012,
-0.01316... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"B",
"N",
"Nd"
] | 3 | {
"Nd": 24,
"B": 12,
"N": 24
} | {
"Nd": 2,
"B": 1,
"N": 2
} | Nd2BN2 | AB2C2 | B-N-Nd | 862.479531 | 7.562035 | 14.374659 | {
"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": [
[
9.29120091,
0,
0
],
[
0,
12.86998036,
0
],
[
-1.54853348,
0,
7.21271981
]
],
"pbc": [
... | -423.479734 | [
[
2.52968297,
-0.19763113,
-0.5534131
],
[
0.57877746,
-0.50343514,
-1.58040964
],
[
-0.97917463,
-0.80467763,
-1.54941626
],
[
-0.10172375,
3.12263996,
0.02112063
],
[
1.33330918,
-2.09716278,
-1.50504318
],
[
-0.90187514,
1.22... | [
-19.06554262,
-2.037495908,
-0.286501036,
-2.037495529,
-2.247550249,
0.172122196,
-0.286501047,
0.172122165,
-5.456009721
] | matpes-custom_67510f51969bff2ecc001a97 | null | PBE | null | null | [
2.5970406334,
1.7567370089,
2.0017441872,
3.1243677956,
2.9053330392,
1.5556734896,
0.6772460806,
2.2727121148,
1.6650082163,
1.8781667017,
1.8628802194,
1.8156966316,
3.3300731924,
1.8506959275,
1.9894086844,
0.7458893408,
5.1005036514,
2.6919847206,
1.1228442548,
2.0243704309... | null | null | [
1.123936,
0.982381,
1.064596,
1.285708,
1.228899,
0.857376,
1.038726,
1.155848,
1.294586,
0.920389,
0.823127,
1.039375,
1.420665,
1.105469,
0.908124,
1.255414,
1.330914,
1.145766,
1.056038,
1.113011,
1.162381,
0.839513,
0.973894,
1.291945,
-0.50929,
-0.579762,
-0.... | {
"partial_charges": [
0.974778,
0.70788,
0.693678,
1.254971,
1.310386,
0.547943,
0.761058,
1.043709,
1.26429,
0.714756,
0.541828,
1.008193,
1.242038,
0.565047,
0.500233,
1.169225,
1.169385,
0.611524,
0.734718,
0.842239,
0.944721,
... | {
"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",
"Ni",
"U"
] | 3 | {
"U": 1,
"Ga": 2,
"Ni": 7
} | {
"U": 1,
"Ga": 2,
"Ni": 7
} | UGa2Ni7 | AB2C7 | Ga-Ni-U | 159.476635 | 8.208416 | 15.947664 | {
"crystal_system": "monoclinic",
"symbol": "P2",
"number": 3,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.10197593,
0,
0
],
[
0,
6.75951024,
-0.29832031
],
[
0,
-3.31580863,
5.89793865
]
],
"pb... | -54.170486 | [
[
-0.07944708,
0.14874295,
-0.17800042
],
[
0.16555795,
0.12378084,
0.2072452
],
[
-0.27419909,
-0.22962502,
-0.29721613
],
[
-0.17709299,
-0.0390798,
0.05914654
],
[
0.23334988,
-0.07856292,
0.04434423
],
[
0.07856388,
0.055343... | [
0.031558164,
0.544598464,
-0.44515751,
0.544598782,
-0.202022712,
-0.108835221,
-0.445157416,
-0.108835629,
0.57577943
] | matpes-custom_67510f51969bff2ecc001a98 | null | PBE | null | null | [
0.2451947251,
0.2927143729,
0.4650271161,
0.1907550027,
0.2501813535,
0.6515360859,
0.3806472114,
0.2076624917,
0.1625340935,
0.2150597306
] | null | null | [
0.27835,
-0.346628,
-0.344092,
0.095807,
0.095345,
0.015,
0.021539,
0.028719,
0.032355,
0.123605
] | {
"partial_charges": [
1.172055,
0.295515,
0.293981,
-0.124009,
-0.128494,
-0.347023,
-0.345778,
-0.343254,
-0.344602,
-0.128392
],
"bond_order_sums": [
5.387286,
3.608723,
3.603163,
3.367311,
3.345242,
3.80285,
3.747604,
3.796168,
3.7895... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"Cd",
"Er",
"Pb"
] | 3 | {
"Er": 16,
"Cd": 64,
"Pb": 16
} | {
"Er": 1,
"Cd": 4,
"Pb": 1
} | ErCd4Pb | ABC4 | Cd-Er-Pb | 2,354.495677 | 9.299352 | 24.525997 | {
"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": [
[
10.14295346,
-0.00243868,
0.00140346
],
[
0.00424404,
12.2489019,
4.4404794
],
[
-0.00165526,
0.05227014,
... | -172.563344 | [
[
0.3779325,
-0.59627842,
1.85524962
],
[
-0.22006292,
-0.40858997,
0.22772989
],
[
-0.87332939,
-0.3541114,
0.07831503
],
[
-0.74009891,
0.01991537,
-0.04981009
],
[
-0.72039694,
0.76247454,
-0.15678637
],
[
0.06004818,
0.05313... | [
-5.452897554,
-0.010077871,
0.13985724,
-0.010078029,
-5.140833488,
0.452868475,
0.139857579,
0.452868764,
-5.582661877
] | matpes-custom_67510f51969bff2ecc001a99 | null | PBE | null | null | [
1.9850269724,
0.5169471493,
0.9456385943,
0.742040473,
1.0606229967,
0.1164849917,
1.6437307197,
1.665539128,
2.3420401924,
2.4696796238,
1.7977651415,
3.0020122888,
0.6889467969,
0.800839812,
0.6526178582,
1.9903443707,
0.9854890199,
1.5367074825,
0.4009037299,
1.1371045492,
... | null | null | [
0.18184,
0.167644,
0.146731,
0.183019,
0.148358,
0.148912,
0.170319,
0.139146,
0.180466,
0.167588,
0.149338,
0.226414,
0.164879,
0.119516,
0.174721,
0.181474,
0.02618,
0.024208,
0.063138,
0.065788,
0.03587,
0.043942,
0.0511,
0.041979,
0.075712,
0.061526,
0.00502,
... | {
"partial_charges": [
0.847921,
0.855147,
0.837914,
0.875409,
0.88192,
0.830311,
0.861092,
0.85882,
0.875038,
0.866526,
0.897901,
0.899804,
0.869791,
0.889029,
0.83823,
0.873026,
-0.221492,
-0.210345,
-0.165807,
-0.155768,
-0.186182,... | {
"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",
"Ca",
"In"
] | 3 | {
"Ca": 1,
"In": 2,
"Ag": 2
} | {
"Ca": 1,
"In": 2,
"Ag": 2
} | Ca(InAg)2 | AB2C2 | Ag-Ca-In | 123.893756 | 6.506457 | 24.778751 | {
"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": [
[
4.39189579,
0,
0
],
[
0,
4.39189579,
0
],
[
2.1959479,
2.1959479,
6.4231101
]
],
"pbc": [... | -13.367411 | [
[
0.29076905,
0.09241375,
0.05434615
],
[
-1.27607814,
0.52691204,
0.66014438
],
[
-0.0036406,
-0.47559223,
-0.15769661
],
[
0.8376676,
-0.03530185,
-0.4590539
],
[
0.15128209,
-0.10843171,
-0.09774003
]
] | [
-1.773318078,
0.102625041,
1.164717373,
0.102624664,
0.138823113,
0.507233233,
1.164717222,
0.50723355,
-2.514793605
] | matpes-custom_67510f51969bff2ecc001a9a | null | PBE | null | null | [
0.3099039297,
1.5302948473,
0.5010683027,
0.9558575792,
0.2102303973
] | null | null | [
0.065223,
-0.16206,
-0.151907,
0.133902,
0.114841
] | {
"partial_charges": [
0.917592,
0.055974,
0.041436,
-0.498166,
-0.516836
],
"bond_order_sums": [
1.536139,
3.485019,
3.422284,
3.405055,
3.314753
],
"spin_moments": [
0.000233,
0.000132,
0.000143,
0.000103,
0.000107
],
"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 | [
"Ir",
"Mo",
"Ni",
"Si"
] | 4 | {
"Si": 1,
"Ni": 1,
"Mo": 1,
"Ir": 1
} | {
"Si": 1,
"Ni": 1,
"Mo": 1,
"Ir": 1
} | SiNiMoIr | ABCD | Ir-Mo-Ni-Si | 52.749691 | 11.802831 | 13.187423 | {
"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": [
[
4.20964015,
0,
0
],
[
2.10482008,
3.64565531,
0
],
[
2.10482008,
1.21521844,
3.43715679
]
],
... | -31.545404 | [
[
-0.86294038,
1.05225733,
0.89469289
],
[
0.87263462,
-0.63989654,
-0.30417913
],
[
-0.66757801,
0.04566422,
0.26365274
],
[
0.65788377,
-0.45802501,
-0.85416649
]
] | [
-2.378369089,
1.049049633,
1.137726075,
1.049049979,
-1.25604064,
0.208711675,
1.137725928,
0.208710867,
-7.161026039
] | matpes-custom_67510f51969bff2ecc001a9b | null | PBE | null | null | [
1.6286150421,
1.1240479105,
0.7192067768,
1.1714087063
] | null | null | [
-0.825527,
0.054379,
0.49858,
0.272568
] | {
"partial_charges": [
-0.116579,
-0.086109,
0.518488,
-0.3158
],
"bond_order_sums": [
4.686605,
3.770535,
4.617273,
5.332575
],
"spin_moments": [
-0.000078,
0.000778,
-0.000404,
-0.000211
],
"dipoles": [
[
-0.013923,
0.039466,
0.048783... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"Cu",
"Pr",
"Zn"
] | 3 | {
"Pr": 16,
"Zn": 64,
"Cu": 16
} | {
"Pr": 1,
"Zn": 4,
"Cu": 1
} | PrZn4Cu | ABC4 | Cu-Pr-Zn | 1,752.892134 | 7.064531 | 18.259293 | {
"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": [
[
8.44465846,
0,
0
],
[
0,
13.47369218,
0
],
[
-4.22232924,
0,
15.40587896
]
],
"pbc": [
... | -206.604217 | [
[
0.64741988,
0.39530904,
-0.47344238
],
[
-1.10171562,
0.0363841,
-0.88019213
],
[
0.93054454,
2.44184783,
2.46856986
],
[
0.45712161,
0.08171138,
0.53876591
],
[
0.05917591,
0.48298692,
0.50224786
],
[
-0.62010374,
-1.82891888... | [
-5.776256338,
0.653026459,
-0.265821996,
0.653026534,
-4.395202783,
0.152417391,
-0.265822291,
0.15241781,
-7.179066493
] | matpes-custom_67510f51969bff2ecc001a9c | null | PBE | null | null | [
0.89418646,
1.4106166367,
3.5947699675,
0.711270428,
0.6993075619,
2.3669022646,
0.6950083037,
1.3829981904,
3.0018892768,
1.074291665,
1.3498878217,
2.087155386,
0.9140156363,
1.8722732837,
1.9717510945,
2.4715132272,
1.1234486328,
1.4664414992,
1.6710578342,
1.2464191295,
1... | null | null | [
0.016364,
0.003928,
-0.00939,
0.014103,
-0.005329,
-0.008034,
0.013572,
-0.020081,
-0.017239,
0.014237,
-0.031381,
-0.036665,
-0.000858,
0.00575,
-0.00355,
-0.011114,
0.027224,
0.038369,
0.015795,
-0.017093,
0.003261,
0.002703,
0.033285,
0.021479,
0.02665,
-0.006168... | {
"partial_charges": [
0.902444,
0.917305,
0.913849,
0.915503,
0.927191,
0.892125,
0.931441,
0.912483,
0.918131,
0.928473,
0.952547,
0.875439,
0.953916,
0.921467,
0.929936,
0.918075,
-0.288099,
-0.195588,
-0.101549,
-0.204582,
-0.1715... | {
"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",
"Ir",
"W"
] | 3 | {
"As": 1,
"Ir": 3,
"W": 1
} | {
"As": 1,
"Ir": 3,
"W": 1
} | AsIr3W | ABC3 | As-Ir-W | 107.531076 | 12.900785 | 21.506215 | {
"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": [
[
4.75530084,
0,
0
],
[
0,
4.75530084,
0
],
[
0,
0,
4.75530084
]
],
"pbc": [
true,
... | -37.574709 | [
[
-0.00326914,
-0.19329467,
0.31043723
],
[
0.16371129,
-0.20925276,
0.02761549
],
[
0.22703692,
-0.15695996,
-0.62595558
],
[
-0.06610895,
1.915146,
0.64991298
],
[
-0.32137013,
-1.35563861,
-0.36201012
]
] | [
-2.560353256,
-2.070540669,
-0.399894145,
-2.070541393,
-6.505851654,
-1.415609325,
-0.399894387,
-1.415608765,
-6.187303199
] | matpes-custom_67510f51969bff2ecc001a9d | null | PBE | null | null | [
0.3657113486,
0.2671155543,
0.6841071409,
2.0234973378,
1.4394742542
] | null | null | [
-0.085397,
-0.032725,
0.029988,
0.00468,
0.083454
] | {
"partial_charges": [
0.320311,
-0.262925,
-0.278665,
-0.281523,
0.502802
],
"bond_order_sums": [
3.079102,
4.335599,
4.737084,
4.541289,
6.866573
],
"spin_moments": [
-0.00004,
-0.000173,
-0.00008,
-0.000214,
0.000264
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"C",
"Ga",
"N",
"Se"
] | 4 | {
"Ga": 12,
"C": 12,
"Se": 12,
"N": 24
} | {
"Ga": 1,
"C": 1,
"Se": 1,
"N": 2
} | GaCSeN2 | ABCD2 | C-Ga-N-Se | 677.598334 | 5.549403 | 11.293306 | {
"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": [
[
10.85391348,
0,
0
],
[
0,
7.23594232,
0
],
[
0,
0,
8.6276174
]
],
"pbc": [
true,
... | -287.541888 | [
[
-0.19392889,
0.30625738,
-0.96028711
],
[
-0.48340929,
-1.58237849,
2.93634072
],
[
-3.66859167,
-3.90525369,
0.95881257
],
[
0.59364933,
2.91966957,
6.78952058
],
[
-0.2688361,
2.58908837,
0.68910544
],
[
2.82655504,
0.414989... | [
-27.43731852,
-1.76723444,
-3.994615358,
-1.767232831,
-30.150206755,
0.17290428,
-3.99461511,
0.172903635,
-28.302442831
] | matpes-custom_67510f51969bff2ecc001a9e | null | PBE | null | null | [
1.0264274601,
3.3704158573,
5.4432428541,
7.4144777045,
2.6926785445,
5.2223644402,
2.1187414641,
1.5482426897,
1.3871538213,
2.543767025,
4.2820272235,
1.3394904307,
7.1211652866,
4.224752829,
4.8305455775,
2.5676352835,
5.217959601,
4.5902688301,
3.6164322093,
4.9517551789,
... | null | null | [
0.226373,
0.300523,
0.192619,
0.226892,
0.409963,
0.215537,
0.188947,
0.231888,
0.293739,
0.228988,
0.299475,
0.272617,
0.049497,
0.096867,
0.135931,
-0.039768,
0.034542,
0.137226,
0.080989,
0.030207,
-0.038536,
0.084311,
0.211287,
-0.087582,
0.151715,
0.121982,
0... | {
"partial_charges": [
0.469437,
0.630854,
0.56858,
0.692406,
0.880072,
0.597587,
0.673858,
0.653188,
0.604858,
0.681585,
0.597609,
0.635287,
-0.033428,
0.170989,
0.096665,
-0.326125,
-0.098278,
0.066661,
0.083214,
-0.187657,
-0.21759... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Au",
"H",
"Pd",
"Sr"
] | 4 | {
"Sr": 1,
"H": 1,
"Pd": 1,
"Au": 2
} | {
"Sr": 1,
"H": 1,
"Pd": 1,
"Au": 2
} | SrHPdAu2 | ABCD2 | Au-H-Pd-Sr | 145.754926 | 6.710072 | 29.150985 | {
"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": [
[
5.11657203,
0,
0
],
[
0,
5.56756192,
0
],
[
0,
0,
5.11657203
]
],
"pbc": [
true,
... | -16.06062 | [
[
0.00376479,
0.18443385,
-0.05759746
],
[
-0.89303897,
0.09787312,
-0.53880042
],
[
-0.13423272,
-0.30388318,
0.17463425
],
[
1.13541447,
-0.05457475,
0.55387099
],
[
-0.11190757,
0.07615096,
-0.13210735
]
] | [
-2.748726246,
0.26886232,
-0.412718751,
0.268862788,
0.068022123,
0.202601095,
-0.412718597,
0.202600967,
-3.334072133
] | matpes-custom_67510f51969bff2ecc001a9f | null | PBE | null | null | [
0.1932549768,
1.0475703519,
0.3753139106,
1.2644830942,
0.1891418115
] | null | null | [
0.181235,
-0.030801,
0.018857,
-0.024231,
-0.14506
] | {
"partial_charges": [
1.098732,
0.024376,
-0.262704,
-0.33909,
-0.521314
],
"bond_order_sums": [
1.618634,
1.22346,
4.046588,
3.420944,
2.739391
],
"spin_moments": [
-0.00001,
-0.000003,
-0.000011,
0.000005,
-0.000002
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
96 | [
"Ba",
"Bi",
"Hg"
] | 3 | {
"Ba": 16,
"Hg": 32,
"Bi": 48
} | {
"Ba": 1,
"Hg": 2,
"Bi": 3
} | BaHg2Bi3 | AB2C3 | Ba-Bi-Hg | 3,319.81925 | 9.327121 | 34.581451 | {
"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": [
[
15.52811688,
-0.00011028,
-0.60652436
],
[
-0.00013282,
13.71421082,
-0.00012378
],
[
0.81379028,
-0.00011224,
... | -243.44505 | [
[
0.12041085,
-0.10679044,
0.13984353
],
[
-0.01309895,
0.29788445,
-0.05262052
],
[
0.05562882,
-0.78630815,
-0.11197228
],
[
0.26810571,
1.11541329,
-0.41704234
],
[
0.41317839,
0.56684541,
-0.03970622
],
[
0.13439237,
0.38111... | [
-0.59622982,
-0.19662681,
0.102507452,
-0.19662676,
-1.1438547,
-0.026307599,
0.102507492,
-0.02630766,
-0.898832374
] | matpes-custom_67510f51969bff2ecc001aa0 | null | PBE | null | null | [
0.2132115939,
0.3027798659,
0.7961864504,
1.2206358149,
0.7025714801,
0.810536031,
0.2444087174,
0.1995849984,
0.4586895078,
0.6153341166,
0.0769109793,
0.2809439011,
0.5428396515,
0.3207133842,
0.5179138661,
0.485913056,
0.2411090427,
0.5989364191,
0.5034909163,
0.2262910093,
... | null | null | [
0.091093,
0.098436,
0.099386,
0.104169,
0.08757,
0.082892,
0.091606,
0.105492,
0.114395,
0.119746,
0.124493,
0.109896,
0.108671,
0.108626,
0.115204,
0.101327,
0.063442,
0.085809,
0.070746,
0.071586,
0.073551,
0.063836,
0.094725,
0.076174,
0.075928,
0.075486,
0.087... | {
"partial_charges": [
0.956529,
0.963989,
0.971061,
0.957253,
0.949433,
0.941906,
0.953026,
0.989289,
0.981204,
0.972786,
0.996728,
0.970664,
0.974697,
0.985202,
0.987029,
0.978523,
-0.221074,
-0.189793,
-0.20981,
-0.199896,
-0.20435... | {
"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",
"Pt",
"Zr"
] | 3 | {
"Zr": 18,
"Pt": 36,
"Au": 18
} | {
"Zr": 1,
"Pt": 2,
"Au": 1
} | ZrPt2Au | ABC2 | Au-Pt-Zr | 1,271.411363 | 15.947581 | 17.658491 | {
"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": [
[
8.95082646,
0.01263069,
0
],
[
-0.01396131,
8.95082448,
0
],
[
0,
0,
15.86934328
]
],
"pb... | -443.075993 | [
[
0.61623577,
2.88326198,
2.05751449
],
[
-0.07091434,
0.55545529,
-0.85316491
],
[
-0.56622548,
1.36304044,
-0.48410396
],
[
-1.74801262,
-0.73075805,
-0.90890312
],
[
-1.50438285,
-6.89239398,
2.42317977
],
[
0.32195517,
1.540... | [
-10.40114617,
0.400442872,
-0.187733437,
0.400442705,
-9.536479352,
0.379719871,
-0.187734202,
0.379720941,
-6.67920238
] | matpes-custom_67510f51969bff2ecc001aa1 | null | PBE | null | null | [
3.595318073,
1.0205144715,
1.5533342137,
2.1013472652,
7.4592266846,
2.3073081676,
0.5685584054,
2.8372742235,
3.4643983995,
0.7960640695,
2.1550083338,
3.4365751587,
4.8761961613,
1.203851,
3.6377621497,
0.7811179304,
2.3069475049,
5.6981548947,
0.3374435815,
3.9346404896,
2... | null | null | [
0.011339,
0.114706,
0.138139,
0.064962,
0.022172,
0.079961,
0.079064,
0.081495,
0.061725,
0.046863,
0.10172,
0.080207,
0.073853,
0.056509,
0.065065,
0.092141,
0.092156,
0.058548,
-0.020879,
-0.012802,
-0.007432,
-0.023342,
-0.012116,
-0.027356,
-0.028007,
-0.026459,... | {
"partial_charges": [
0.620598,
0.610106,
0.708983,
0.566884,
0.569241,
0.593906,
0.620052,
0.609466,
0.639066,
0.635926,
0.630556,
0.658359,
0.653815,
0.606946,
0.6688,
0.646833,
0.643567,
0.744095,
0.109766,
-0.41852,
0.166118,
... | {
"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",
"Mg",
"Sr"
] | 3 | {
"Sr": 1,
"Mg": 2,
"As": 1
} | {
"Sr": 1,
"Mg": 2,
"As": 1
} | SrMg2As | ABC2 | As-Mg-Sr | 111.288933 | 3.150587 | 27.822233 | {
"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": [
[
4.0386249,
0,
0
],
[
0,
4.57166196,
0.03446362
],
[
0,
2.24049955,
6.04448902
]
],
"pbc":... | -10.979516 | [
[
-0.32347573,
-0.23843016,
-0.61346868
],
[
-0.32243555,
-0.61517812,
0.01896806
],
[
0.16463493,
0.60705067,
0.43714873
],
[
0.48127635,
0.24655761,
0.15735189
]
] | [
-1.604888548,
-0.44262934,
0.038102877,
-0.442629269,
-0.459253826,
-0.111234932,
0.038103198,
-0.111234831,
0.443892302
] | matpes-custom_67510f51969bff2ecc001aa2 | null | PBE | null | null | [
0.7333684684,
0.6948155083,
0.7659727073,
0.5631848697
] | null | null | [
0.268153,
0.147742,
0.16199,
-0.577885
] | {
"partial_charges": [
0.957771,
0.342733,
-0.00173,
-1.298773
],
"bond_order_sums": [
2.012108,
2.188469,
1.950532,
3.054636
],
"spin_moments": [
-0.000318,
-0.000425,
-0.000185,
-0.000428
],
"dipoles": [
[
0.015101,
0.01525,
0.161513
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Be",
"Br",
"P"
] | 3 | {
"Be": 1,
"P": 2,
"Br": 1
} | {
"Be": 1,
"P": 2,
"Br": 1
} | BeP2Br | ABC2 | Be-Br-P | 73.228124 | 3.421023 | 18.307031 | {
"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": [
[
3.30381531,
0,
0
],
[
0,
3.30502558,
0
],
[
0,
0,
6.70636709
]
],
"pbc": [
true,
... | -14.607331 | [
[
0.63911346,
0.95985951,
3.14110878
],
[
0.55835535,
0.3907257,
0.07523036
],
[
-0.87846324,
-1.67386109,
-2.26932972
],
[
-0.31900557,
0.32327587,
-0.94700942
]
] | [
-3.647693737,
-1.849083519,
1.647814047,
-1.849083012,
-9.335694264,
-4.463703378,
1.647813499,
-4.463704351,
-4.514504942
] | matpes-custom_67510f51969bff2ecc001aa3 | null | PBE | null | null | [
3.3460963318,
0.6856288184,
2.9535344912,
1.0502850486
] | null | null | [
0.50837,
-0.051,
-0.341963,
-0.115407
] | {
"partial_charges": [
0.610019,
0.158122,
-0.47321,
-0.29493
],
"bond_order_sums": [
2.171003,
3.205258,
4.077602,
1.479461
],
"spin_moments": [
0,
0.000166,
0.000189,
0.004822
],
"dipoles": [
[
-0.028661,
0.020571,
0.115373
],
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Mo",
"Ru"
] | 2 | {
"Mo": 4,
"Ru": 2
} | {
"Mo": 2,
"Ru": 1
} | Mo2Ru | AB2 | Mo-Ru | 92.389488 | 10.530525 | 15.398248 | {
"crystal_system": "monoclinic",
"symbol": "P2_1",
"number": 4,
"point_group": "2",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
1.45533625,
-7.26447774,
0
],
[
1.45533625,
7.26447774,
0
],
[
0,
0,
4.36943036
]
],
"pbc... | -61.272169 | [
[
-0.10511218,
0.23778083,
0.26021498
],
[
0.02122219,
0.230278,
-0.02343366
],
[
0.02232873,
-0.27498905,
0.06802801
],
[
0.18241581,
-0.15793787,
-0.29851231
],
[
-0.13614788,
-0.27626293,
0.07223158
],
[
0.01529333,
0.2411310... | [
2.138461075,
0.102256053,
0.001414892,
0.102256253,
0.832657953,
-0.012963771,
0.00141536,
-0.012963645,
2.262471732
] | matpes-custom_67510f51969bff2ecc001aa4 | null | PBE | null | null | [
0.3678316589,
0.2324381102,
0.2841572803,
0.3838352482,
0.3163460967,
0.2540566908
] | null | null | [
0.031803,
0.078175,
0.078181,
0.031142,
-0.109596,
-0.109705
] | {
"partial_charges": [
0.116159,
0.249801,
0.250015,
0.11406,
-0.364896,
-0.365141
],
"bond_order_sums": [
5.23809,
4.838087,
4.836147,
5.239051,
5.131788,
5.118662
],
"spin_moments": [
0.000191,
0.000559,
0.0006,
0.00018,
0.000029,
0.000... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"F",
"Ge",
"N",
"Se"
] | 4 | {
"Ge": 1,
"Se": 1,
"N": 2,
"F": 1
} | {
"Ge": 1,
"Se": 1,
"N": 2,
"F": 1
} | GeSeN2F | ABCD2 | F-Ge-N-Se | 64.862364 | 5.084654 | 12.972473 | {
"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": [
[
3.9343573,
0,
0
],
[
0,
3.9343573,
0
],
[
0,
0,
4.19030056
]
],
"pbc": [
true,
... | -23.005861 | [
[
1.09995651,
0.44422191,
0.78808667
],
[
-0.19530565,
1.16152609,
0.44453785
],
[
-2.51492211,
-1.65093977,
-2.86942291
],
[
0.80474912,
-0.42955111,
0.52183391
],
[
0.80552212,
0.47474288,
1.11496449
]
] | [
-10.74751536,
-2.024932832,
0.3242077,
-2.024930705,
-8.698518832,
-13.659146154,
0.324211331,
-13.659157397,
-21.990955899
] | matpes-custom_67510f51969bff2ecc001aa5 | null | PBE | null | null | [
1.4241903063,
1.2589285344,
4.1574058233,
1.0509262257,
1.4551262838
] | null | null | [
0.492028,
0.50284,
-0.377202,
-0.40738,
-0.210285
] | {
"partial_charges": [
1.074393,
0.75916,
-0.689421,
-0.756692,
-0.387439
],
"bond_order_sums": [
3.22404,
3.683339,
3.036808,
2.959319,
1.508358
],
"spin_moments": [
-0.000021,
0.000106,
-0.000015,
0.000023,
0.000008
],
"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 | [
"Pr",
"Rh",
"Sc",
"Sn"
] | 4 | {
"Pr": 2,
"Sc": 1,
"Sn": 3,
"Rh": 4
} | {
"Pr": 2,
"Sc": 1,
"Sn": 3,
"Rh": 4
} | Pr2ScSn3Rh4 | AB2C3D4 | Pr-Rh-Sc-Sn | 217.763584 | 8.346201 | 21.776358 | {
"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": [
[
4.38370628,
0,
0
],
[
0,
4.38370628,
0
],
[
0,
0,
11.33189029
]
],
"pbc": [
true,
... | -63.313112 | [
[
-0.18073408,
0.53874016,
0.19907909
],
[
-0.7193949,
-0.40095784,
-0.10587722
],
[
0.18098765,
-0.09155536,
-0.24030945
],
[
-0.6825656,
0.61119082,
-0.34277104
],
[
-0.6821072,
-0.01615983,
-0.27649299
],
[
0.2243696,
0.67359... | [
-0.907764946,
-0.142143467,
-1.720866504,
-0.142143862,
-3.055094558,
-1.916093713,
-1.720866655,
-1.916094202,
-1.491884954
] | matpes-custom_67510f51969bff2ecc001aa6 | null | PBE | null | null | [
0.6021114944,
0.8303650988,
0.3144639012,
0.9782341246,
0.7361927369,
0.7201325804,
0.7288278969,
1.5078840103,
1.1574032782,
0.1918498673
] | null | null | [
0.444544,
0.441286,
0.184407,
-0.354215,
-0.482865,
-0.495003,
0.145027,
0.160205,
-0.020627,
-0.022759
] | {
"partial_charges": [
1.153545,
1.14053,
0.999504,
-0.116844,
-0.083172,
-0.052501,
-0.444381,
-0.410858,
-1.074426,
-1.111397
],
"bond_order_sums": [
2.597873,
2.748606,
2.900032,
4.628115,
4.898661,
5.013677,
4.459673,
4.469912,
4.6992... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Hg",
"Pt"
] | 2 | {
"Hg": 1,
"Pt": 3
} | {
"Hg": 1,
"Pt": 3
} | HgPt3 | AB3 | Hg-Pt | 67.479766 | 19.337965 | 16.869942 | {
"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": [
[
5.58973199,
-0.00503363,
-0.00225475
],
[
2.70507867,
4.89159262,
0.00225473
],
[
-3.43039952,
-3.66038518,
... | -17.9051 | [
[
-0.79122336,
-0.7932998,
0.35574103
],
[
0.51528668,
0.91485501,
0.49249837
],
[
-0.23994025,
0.08741898,
-0.45635063
],
[
0.51587693,
-0.20897418,
-0.39188877
]
] | [
-2.288253745,
-0.002231573,
-1.935075734,
-0.00223186,
-2.627238338,
0.884270183,
-1.935076096,
0.884269744,
-1.973062106
] | matpes-custom_67510f51969bff2ecc001aa7 | null | PBE | null | null | [
1.1755469614,
1.159756309,
0.5229429215,
0.6807172856
] | null | null | [
0.04355,
-0.013763,
-0.015984,
-0.013802
] | {
"partial_charges": [
0.197146,
-0.058264,
-0.079755,
-0.059127
],
"bond_order_sums": [
3.834773,
3.990481,
3.924141,
3.941542
],
"spin_moments": [
-0.000127,
0.000346,
0.00016,
0.000224
],
"dipoles": [
[
-0.009927,
-0.008458,
0.011141... | {
"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",
"Pt",
"Rh"
] | 3 | {
"Cd": 12,
"Pt": 24,
"Rh": 24
} | {
"Cd": 1,
"Pt": 2,
"Rh": 2
} | Cd(PtRh)2 | AB2C2 | Cd-Pt-Rh | 1,002.71081 | 14.07755 | 16.711847 | {
"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": [
[
15.43966348,
0,
0
],
[
0,
7.71983174,
0
],
[
0,
0,
8.41259598
]
],
"pbc": [
true,
... | -313.03872 | [
[
-1.2177209,
0.12174371,
1.76069018
],
[
0.17140201,
0.77025757,
0.51137333
],
[
1.0527082,
-2.2537153,
-0.68337827
],
[
-0.04518228,
0.01225353,
0.29879284
],
[
0.05354799,
-0.06520972,
0.13255295
],
[
2.38596628,
-1.50028897,... | [
-7.749261253,
-0.003750445,
0.179234685,
-0.003750729,
-6.457127223,
0.582074639,
0.17923457,
0.582074999,
-10.925858895
] | matpes-custom_67510f51969bff2ecc001aa8 | null | PBE | null | null | [
2.1442237829,
0.9403074262,
2.5796187834,
0.302438008,
0.1571304533,
3.0162485904,
2.4260404264,
2.2527137069,
1.2019759897,
2.136715106,
0.7692308415,
1.7837743746,
3.4053744794,
1.7253959424,
2.1022962637,
0.9434652411,
2.0718888531,
1.8954866449,
3.7922386134,
1.9030825025,
... | null | null | [
0.146923,
0.152791,
0.156498,
0.147742,
0.154108,
0.116962,
0.155027,
0.143672,
0.133742,
0.128966,
0.152874,
0.145715,
0.058903,
0.053718,
0.061598,
0.037173,
0.079162,
0.062967,
0.050721,
0.072111,
0.066563,
0.068675,
0.048393,
0.049636,
0.047843,
0.047976,
0.06... | {
"partial_charges": [
0.34038,
0.337271,
0.351617,
0.331589,
0.302824,
0.299262,
0.330357,
0.33331,
0.279444,
0.319482,
0.31521,
0.330307,
0.04154,
0.025476,
0.01845,
-0.032114,
0.114356,
0.047803,
-0.015445,
0.065312,
0.057415,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Ca",
"P",
"Pa",
"Pu"
] | 4 | {
"Ca": 1,
"Pu": 2,
"Pa": 1,
"P": 4
} | {
"Ca": 1,
"Pu": 2,
"Pa": 1,
"P": 4
} | CaPu2PaP4 | ABC2D4 | Ca-P-Pa-Pu | 183.822769 | 7.976546 | 22.977846 | {
"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": [
[
4.03539835,
-0.00000222,
-0.00000139
],
[
0.00004191,
6.95295817,
-0.12167189
],
[
0.00003747,
2.46222006,
... | -68.428257 | [
[
0.97018639,
0.07645136,
-0.03702935
],
[
1.78096422,
-0.40124362,
-0.35338285
],
[
-0.08120656,
1.04917203,
-0.21951653
],
[
-0.80651696,
0.02559689,
0.16874045
],
[
0.04896715,
0.60519416,
-0.04747922
],
[
0.13639581,
-0.3849... | [
0.557379742,
-0.157265392,
0.403464253,
-0.15902546,
0.949131078,
0.539650691,
0.403403483,
0.538708934,
0.244463916
] | matpes-custom_67510f51969bff2ecc001aa9 | null | PBE | null | null | [
0.9738981541,
1.8594917139,
1.0749623067,
0.82437743,
0.6090254752,
0.4193254645,
1.0364762988,
1.367590399
] | null | null | [
0.475674,
0.952425,
0.799072,
0.99179,
-0.835485,
-0.79254,
-0.815856,
-0.77508
] | {
"partial_charges": [
1.269386,
1.506406,
1.391037,
1.637432,
-1.498442,
-1.462185,
-1.437998,
-1.405636
],
"bond_order_sums": [
1.789671,
4.19022,
3.744985,
4.697999,
4.066874,
3.882253,
3.784246,
3.606093
],
"spin_moments": [
-0.007249,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Cd",
"Si",
"Sr",
"Zn"
] | 4 | {
"Sr": 2,
"Zn": 4,
"Cd": 1,
"Si": 3
} | {
"Sr": 2,
"Zn": 4,
"Cd": 1,
"Si": 3
} | Sr2Zn4CdSi3 | AB2C3D4 | Cd-Si-Sr-Zn | 203.079228 | 5.180361 | 20.307923 | {
"crystal_system": "tetragonal",
"symbol": "P-4m2",
"number": 115,
"point_group": "-42m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.30675924,
0,
0
],
[
0,
4.30675924,
0
],
[
0,
0,
10.94874433
]
],
"pbc": [
true,
... | -27.373226 | [
[
0.01821445,
0.02639763,
0.11004112
],
[
-0.00218259,
0.05409605,
-0.08455512
],
[
0.09861017,
-0.02020677,
0.01837699
],
[
-0.0297786,
-0.03607312,
0.0294585
],
[
-0.00978865,
0.00651209,
-0.16680401
],
[
0.04084058,
0.0033101... | [
-0.387662202,
-0.002866939,
0.020757302,
-0.002866874,
-0.280516234,
-0.022952768,
0.020757145,
-0.022952915,
0.524576024
] | matpes-custom_67510f51969bff2ecc001aaa | null | PBE | null | null | [
0.1146195845,
0.1004027621,
0.1023229835,
0.0552796366,
0.1672178302,
0.1035278662,
0.0338954366,
0.0249321516,
0.0248118623,
0.1031614884
] | null | null | [
0.234364,
0.233171,
0.29146,
0.2961,
0.18713,
0.186611,
0.187126,
-0.434948,
-0.591585,
-0.589429
] | {
"partial_charges": [
1.038176,
1.03784,
0.130018,
0.141085,
-0.150456,
-0.147459,
-0.052188,
-0.442404,
-0.774821,
-0.779792
],
"bond_order_sums": [
1.774403,
1.77668,
3.059799,
3.047798,
3.28773,
3.27972,
3.285805,
3.432222,
4.046197,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Hf",
"Sc",
"Zn"
] | 3 | {
"Hf": 2,
"Sc": 1,
"Zn": 1
} | {
"Hf": 2,
"Sc": 1,
"Zn": 1
} | Hf2ScZn | ABC2 | Hf-Sc-Zn | 85.227855 | 9.105526 | 21.306964 | {
"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": [
[
3.21783215,
0,
0
],
[
1.60891608,
2.78672439,
0
],
[
1.60891607,
0.92890813,
9.50438786
]
],
... | -26.917991 | [
[
0.43606978,
0.12439089,
-0.46817631
],
[
-0.24786147,
-0.51503572,
-1.08414704
],
[
0.28729525,
0.49342593,
0.83312757
],
[
-0.47550356,
-0.10278109,
0.71919578
]
] | [
-1.406406967,
-1.156109978,
0.015885836,
-1.156110007,
2.035132832,
0.144589375,
0.015885846,
0.144589249,
-2.49232845
] | matpes-custom_67510f51969bff2ecc001aab | null | PBE | null | null | [
0.651781408,
1.2255904314,
1.0100045826,
0.8682799998
] | null | null | [
-0.012151,
-0.029396,
-0.016561,
0.058108
] | {
"partial_charges": [
0.01496,
-0.020283,
0.150859,
-0.145535
],
"bond_order_sums": [
4.098512,
4.086355,
3.09436,
2.738083
],
"spin_moments": [
0.003339,
-0.001577,
-0.000222,
-0.000022
],
"dipoles": [
[
0.010165,
0.009171,
0.306318
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Ba",
"Pb",
"Rb",
"Te"
] | 4 | {
"Rb": 12,
"Ba": 12,
"Te": 12,
"Pb": 24
} | {
"Rb": 1,
"Ba": 1,
"Te": 1,
"Pb": 2
} | RbBaTePb2 | ABCD2 | Ba-Pb-Rb-Te | 3,239.813468 | 4.703869 | 53.996891 | {
"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": [
[
19.18080048,
0,
0
],
[
0,
12.78720032,
0
],
[
0,
0,
13.20923936
]
],
"pbc": [
true,... | -122.687389 | [
[
-0.0209403,
0.07604042,
0.13280779
],
[
-0.04986326,
0.01091209,
0.53768079
],
[
-0.081595,
0.07688347,
0.54208259
],
[
0.05350542,
-0.04127198,
0.35116295
],
[
0.04862078,
-0.06303786,
-0.2318844
],
[
-0.04145647,
-0.04406806... | [
0.034265992,
-0.014335151,
0.00542387,
-0.01433518,
-0.481383784,
-0.01324276,
0.005423864,
-0.013242752,
-0.582770257
] | matpes-custom_67510f51969bff2ecc001aac | null | PBE | null | null | [
0.1544621336,
0.5400981858,
0.5535542849,
0.3576054023,
0.2451695883,
0.1956277767,
0.0783341262,
0.3523458797,
0.1884606849,
0.025175108,
0.1685040968,
0.0396607753,
0.3594334851,
0.9244900841,
0.4974173269,
0.9061454599,
0.289424756,
0.7700935291,
0.8212750071,
0.7655047108,
... | null | null | [
0.49956,
0.525532,
0.503761,
0.529371,
0.502434,
0.522989,
0.491363,
0.532014,
0.507903,
0.50997,
0.492371,
0.527326,
-0.005141,
-0.073597,
-0.059337,
-0.028685,
-0.039315,
-0.049671,
-0.055473,
-0.010855,
-0.047387,
-0.022713,
-0.016754,
-0.059048,
-0.265092,
-0.27... | {
"partial_charges": [
0.781959,
0.79538,
0.783707,
0.799453,
0.781405,
0.794109,
0.78361,
0.787498,
0.785918,
0.793362,
0.781847,
0.794604,
0.507675,
0.475731,
0.483847,
0.503078,
0.489191,
0.484232,
0.476793,
0.491044,
0.495121,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"H",
"Ir",
"Mg"
] | 3 | {
"Mg": 4,
"H": 3,
"Ir": 3
} | {
"Mg": 4,
"H": 3,
"Ir": 3
} | Mg4(HIr)3 | A3B3C4 | H-Ir-Mg | 126.082799 | 8.914858 | 12.60828 | {
"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": [
[
5.17407155,
-0.00604728,
1.77798377
],
[
2.60302794,
4.45374065,
-1.82483403
],
[
0.00033694,
-0.00619494,
... | -44.996091 | [
[
-0.68557669,
-0.08994916,
0.30386202
],
[
-0.33126235,
-0.04985859,
-0.42044216
],
[
-0.57096129,
-0.40389449,
1.38384362
],
[
0.57410944,
0.77338937,
-0.1674825
],
[
0.5653276,
1.23163252,
-0.08813803
],
[
0.44282974,
0.41696... | [
-0.388164693,
-0.960191365,
1.408393405,
-0.960191452,
0.448404631,
-0.360695872,
1.408394241,
-0.360695169,
-0.046287947
] | matpes-custom_67510f51969bff2ecc001aad | null | PBE | null | null | [
0.7552737096,
0.5375799786,
1.5505323984,
0.9776416289,
1.3580435457,
0.6397951582,
1.5745754001,
1.0955099412,
0.5336305029,
1.0251600582
] | null | null | [
0.079667,
0.078884,
0.07246,
0.077736,
-0.052292,
-0.050656,
-0.019927,
-0.052422,
-0.111744,
-0.021706
] | {
"partial_charges": [
1.110527,
1.117333,
1.133327,
1.131052,
-0.26995,
-0.172888,
-0.147502,
-1.339211,
-1.42188,
-1.140809
],
"bond_order_sums": [
1.701151,
1.692624,
1.715018,
1.697551,
1.344577,
1.388676,
1.248651,
4.429338,
3.930045... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
10 | [
"Ba",
"Bi",
"Pt"
] | 3 | {
"Ba": 2,
"Bi": 4,
"Pt": 4
} | {
"Ba": 1,
"Bi": 2,
"Pt": 2
} | Ba(BiPt)2 | AB2C2 | Ba-Bi-Pt | 262.019645 | 11.983577 | 26.201965 | {
"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": [
[
8.277761,
0,
0
],
[
0,
8.277761,
0
],
[
0,
0,
3.82391375
]
],
"pbc": [
true,
... | -46.609638 | [
[
-0.04759313,
-0.0079979,
-0.00847082
],
[
0.1342098,
-0.16736034,
-0.04918972
],
[
-0.150076,
-0.16013749,
0.03782781
],
[
-0.02266316,
0.14830215,
0.03336171
],
[
-0.00391547,
0.22750367,
-0.00043801
],
[
0.17887209,
0.010197... | [
0.194851535,
0.081303867,
0.089650375,
0.081303793,
0.142070761,
-0.014189128,
0.089650527,
-0.014189074,
-0.177351962
] | matpes-custom_67510f51969bff2ecc001aae | null | PBE | null | null | [
0.0489982369,
0.2200940308,
0.222705556,
0.1536884843,
0.2275377828,
0.1792748445,
0.0344142589,
0.0629367804,
0.0523061028,
0.0739165141
] | null | null | [
0.072613,
0.069223,
-0.11451,
-0.109415,
-0.106031,
-0.108091,
0.077894,
0.071253,
0.073754,
0.07331
] | {
"partial_charges": [
0.837146,
0.839084,
-0.005158,
0.004186,
0.003553,
0.001573,
-0.419647,
-0.421929,
-0.420641,
-0.418167
],
"bond_order_sums": [
2.323901,
2.302767,
3.424325,
3.419383,
3.397574,
3.407405,
3.450467,
3.385425,
3.40687... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
66 | [
"Bi",
"Pm",
"Tc"
] | 3 | {
"Pm": 48,
"Tc": 6,
"Bi": 12
} | {
"Pm": 8,
"Tc": 1,
"Bi": 2
} | Pm8TcBi2 | AB2C8 | Bi-Pm-Tc | 2,077.305973 | 8.038291 | 31.474333 | {
"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": [
[
14.53239843,
0,
0
],
[
0,
14.71895144,
1.0997218
],
[
-2.42206641,
-2.30773834,
9.53907776
]
... | -350.309858 | [
[
-0.00425528,
0.05379798,
0.23386252
],
[
-0.21023323,
-0.32132234,
-0.39289645
],
[
0.0740325,
0.01322733,
-0.02962434
],
[
0.08132146,
0.08277988,
-0.15014591
],
[
-0.17171408,
-0.02825939,
-0.10962013
],
[
-0.22390702,
0.252... | [
-0.114057413,
-0.015389299,
0.025842667,
-0.015389358,
-0.064182143,
-0.057059524,
0.025842985,
-0.057057187,
-0.302744224
] | matpes-custom_67510f51969bff2ecc001aaf | null | PBE | null | null | [
0.2400083505,
0.5493757162,
0.0808292944,
0.189761647,
0.2056718048,
0.3610278545,
0.1489388253,
0.382959969,
0.4065188537,
0.5526690874,
0.2606667478,
0.3083667682,
0.3616431426,
1.0464249074,
0.2347129667,
0.2435800608,
0.3460101456,
0.1258932638,
0.2080633063,
0.3340193231,
... | null | null | [
0.136466,
0.196734,
0.135368,
0.089945,
0.138303,
0.187598,
0.136127,
0.086681,
0.138795,
0.192505,
0.137692,
0.09817,
0.14878,
0.164601,
0.126429,
0.092081,
0.111301,
0.185498,
0.154879,
0.098741,
0.143237,
0.159787,
0.14867,
0.087212,
0.159288,
0.192589,
0.16455... | {
"partial_charges": [
0.204415,
0.687076,
0.309324,
0.470003,
0.323036,
0.745121,
0.200008,
0.491323,
0.205396,
0.69472,
0.302622,
0.515496,
0.342044,
0.757794,
0.177196,
0.525777,
0.137245,
0.756512,
0.349469,
0.455632,
0.330899,
... | {
"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",
"H",
"Hf",
"S"
] | 4 | {
"Ca": 12,
"Hf": 12,
"H": 24,
"S": 12
} | {
"Ca": 1,
"Hf": 1,
"H": 2,
"S": 1
} | CaHfH2S | ABCD2 | Ca-H-Hf-S | 1,122.858363 | 4.483557 | 18.714306 | {
"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": [
[
12.67236957,
0,
0
],
[
0,
10.48819074,
0
],
[
0,
0,
8.44824638
]
],
"pbc": [
true,
... | -211.459011 | [
[
0.06396043,
0.3265451,
-0.06318663
],
[
0.30700077,
-1.03892349,
0.21205495
],
[
-0.07081492,
0.52881112,
-0.02533995
],
[
-0.19271414,
-0.53788131,
-0.1766864
],
[
-0.04874241,
-0.45092758,
-0.13097243
],
[
0.16210278,
0.9514... | [
-2.991953344,
0.046296723,
0.040043358,
0.046296598,
-0.136731237,
0.024783782,
0.04004352,
0.024783427,
-3.173049653
] | matpes-custom_67510f51969bff2ecc001ab0 | null | PBE | null | null | [
0.3386963081,
1.1038925639,
0.5341330046,
0.598057796,
0.4720860963,
0.9729110024,
0.2332032096,
0.4216121216,
0.7177690377,
0.3687099425,
0.5003241715,
1.2187240657,
0.2108249768,
0.449153261,
0.505370663,
0.1813603493,
0.5239487569,
0.2699201538,
0.2751324921,
0.409857447,
... | null | null | [
0.011576,
0.024831,
0.014293,
0.009649,
0.011109,
0.026217,
0.0147,
0.019781,
0.022277,
0.019744,
0.024756,
0.032428,
0.258449,
0.254569,
0.226106,
0.253841,
0.244366,
0.207615,
0.253788,
0.269972,
0.245079,
0.253996,
0.226746,
0.259778,
0.00047,
0.029529,
0.05475... | {
"partial_charges": [
0.653745,
0.665223,
0.700486,
0.689195,
0.723552,
0.684439,
0.654282,
0.661832,
0.676746,
0.693686,
0.622217,
0.660187,
-0.029305,
-0.064053,
-0.059798,
-0.039908,
-0.033832,
-0.065867,
-0.069081,
-0.049769,
-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 | [
"Cd",
"Ce",
"Hg"
] | 3 | {
"Ce": 4,
"Cd": 2,
"Hg": 4
} | {
"Ce": 2,
"Cd": 1,
"Hg": 2
} | Ce2CdHg2 | AB2C2 | Cd-Ce-Hg | 260.947523 | 10.102982 | 26.094752 | {
"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": [
[
4.96812802,
0.0000012,
1.50061434
],
[
2.03430342,
5.25527907,
2.23934302
],
[
-0.40943243,
1.4844093,
... | -27.849914 | [
[
-0.35100102,
-0.10978585,
-0.18699175
],
[
0.1381508,
0.25247931,
0.3393666
],
[
0.70273686,
0.58237266,
-0.78969306
],
[
-0.50676365,
-0.73853916,
0.26388187
],
[
-0.3143307,
0.27951385,
-0.22501573
],
[
-0.22230391,
0.438434... | [
-1.482965715,
-0.038721566,
-0.675132671,
-0.038722295,
-0.946855804,
0.302838627,
-0.675134127,
0.302829026,
-2.302941614
] | matpes-custom_67510f51969bff2ecc001ab1 | null | PBE | null | null | [
0.4125779484,
0.4449731843,
1.2069018761,
0.9337468228,
0.4770365395,
0.5053654747,
0.5112427378,
0.8172406889,
1.2677668407,
0.7199726936
] | null | null | [
-0.060689,
-0.085475,
-0.070635,
-0.081731,
0.109545,
0.104751,
0.024989,
0.023364,
0.019784,
0.016098
] | {
"partial_charges": [
0.79502,
0.73511,
0.783305,
0.727041,
-0.2922,
-0.308434,
-0.57831,
-0.619278,
-0.629487,
-0.612767
],
"bond_order_sums": [
3.273156,
3.459302,
3.488931,
3.393168,
2.647004,
2.547131,
3.39642,
3.155872,
3.542289,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Sc",
"Sm",
"Tb",
"Tl"
] | 4 | {
"Tb": 18,
"Sm": 18,
"Sc": 18,
"Tl": 18
} | {
"Tb": 1,
"Sm": 1,
"Sc": 1,
"Tl": 1
} | TbSmScTl | ABCD | Sc-Sm-Tb-Tl | 2,021.005587 | 8.261789 | 28.069522 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
16.24518234,
0,
0
],
[
5.41506078,
9.3791604,
0
],
[
8.12259117,
4.6895802,
13.26413583
]
],
... | -304.749732 | [
[
1.30477951,
-0.99839292,
-1.08979425
],
[
0.0424858,
-0.55940321,
1.31556744
],
[
0.20784508,
1.13866599,
1.84606842
],
[
-0.13541666,
0.0060847,
-0.29198665
],
[
-0.08408257,
-0.25403423,
-0.3491236
],
[
1.01473157,
-0.188085... | [
-2.584805231,
-0.012190363,
-0.228574974,
-0.012190465,
-3.844449838,
0.288662005,
-0.228574832,
0.288661681,
-3.706201432
] | matpes-custom_67510f51969bff2ecc001ab2 | null | PBE | null | null | [
1.9715195915,
1.4301939322,
2.1789282745,
0.3219175347,
0.439875615,
1.1872582362,
2.185484138,
0.8375663779,
1.2106028342,
1.6002224124,
1.0625363092,
2.3605497366,
2.4209987491,
0.8104235208,
0.3563328973,
3.0582668275,
1.2622367854,
0.6923915477,
0.737231379,
1.1996061847,
... | null | null | [
0.221598,
0.175228,
0.25199,
0.250731,
0.27599,
0.266522,
0.211166,
0.283432,
0.172537,
0.218539,
0.183161,
0.222824,
0.201045,
0.196697,
0.324462,
0.2885,
0.237358,
0.27932,
0.206266,
0.129444,
0.191422,
0.227316,
0.198308,
0.163295,
0.070154,
0.15728,
0.148774,
... | {
"partial_charges": [
0.534111,
0.487777,
0.612161,
0.456514,
0.606438,
0.625797,
0.592146,
0.640711,
0.437313,
0.484079,
0.395475,
0.54277,
0.458352,
0.468807,
0.671505,
0.600633,
0.523035,
0.584789,
0.529712,
0.400994,
0.551399,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
24 | [
"Cu",
"Ir",
"Pm"
] | 3 | {
"Pm": 12,
"Cu": 4,
"Ir": 8
} | {
"Pm": 3,
"Cu": 1,
"Ir": 2
} | Pm3CuIr2 | AB2C3 | Cu-Ir-Pm | 562.006082 | 10.435636 | 23.41692 | {
"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": [
[
4.17174724,
0,
0
],
[
0,
11.55325149,
0
],
[
0,
0,
11.66054371
]
],
"pbc": [
true,
... | -154.16997 | [
[
1.20769096,
0.60231567,
0.2823767
],
[
0.49715454,
-0.38587715,
0.46545711
],
[
-0.08285531,
-0.52451374,
-0.79488909
],
[
0.72341258,
0.47460479,
0.04928808
],
[
-0.53751852,
-1.51597499,
1.07386636
],
[
-0.58891804,
0.024536... | [
-0.809396175,
0.021151452,
0.060617591,
0.021151382,
-0.744670836,
0.298528508,
0.060617528,
0.298528192,
-1.422561902
] | matpes-custom_67510f51969bff2ecc001ab3 | null | PBE | null | null | [
1.3787814264,
0.7827605846,
0.9559436862,
0.866605321,
1.9339843042,
0.6063731213,
0.4236355436,
0.5283121855,
0.7244962563,
0.2717013818,
0.8807690287,
1.2013658821,
1.1539193273,
1.1948241346,
1.4094666719,
0.81047698,
1.0055251326,
0.8706982339,
0.4955515637,
0.7868953304,
... | null | null | [
0.155476,
0.153973,
0.168186,
0.17808,
0.174629,
0.17691,
0.156091,
0.148634,
0.159461,
0.173219,
0.161724,
0.167128,
0.018182,
0.021775,
0.031263,
0.023747,
-0.256152,
-0.259351,
-0.259034,
-0.259006,
-0.260818,
-0.271451,
-0.237398,
-0.265267
] | {
"partial_charges": [
1.149883,
1.180792,
1.094109,
1.070927,
0.980626,
1.033572,
1.027822,
1.002947,
1.205641,
1.126043,
1.092719,
1.178363,
-0.1575,
-0.169917,
-0.100008,
-0.160744,
-1.516409,
-1.512341,
-1.524184,
-1.501875,
-1.64... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cu",
"Tc",
"Zn"
] | 3 | {
"Zn": 1,
"Cu": 1,
"Tc": 2
} | {
"Zn": 1,
"Cu": 1,
"Tc": 2
} | ZnCuTc2 | ABC2 | Cu-Tc-Zn | 56.499446 | 9.550544 | 14.124862 | {
"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": [
[
2.96223358,
0,
0
],
[
0,
2.96223358,
0
],
[
0,
0,
6.43880969
]
],
"pbc": [
true,
... | -24.899399 | [
[
0.57401218,
-0.26859013,
0.01913252
],
[
-0.70456349,
0.6515703,
0.28716475
],
[
-1.25884528,
1.38385917,
-0.3230838
],
[
1.38939658,
-1.76683935,
0.01678653
]
] | [
-1.78317483,
1.431605379,
-4.000454604,
1.431605669,
-1.597521729,
4.304638772,
-4.000460364,
4.304645924,
-3.431328546
] | matpes-custom_67510f51969bff2ecc001ab4 | null | PBE | null | null | [
0.6340320923,
1.0017071233,
1.8984574747,
2.2477602036
] | null | null | [
0.035151,
0.057617,
-0.047047,
-0.045721
] | {
"partial_charges": [
0.041541,
0.029055,
-0.052535,
-0.018061
],
"bond_order_sums": [
3.23765,
3.015644,
5.278834,
5.272479
],
"spin_moments": [
-0.000038,
-0.000085,
-0.000304,
-0.000175
],
"dipoles": [
[
0.017894,
-0.00299,
-0.01708... | {
"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",
"Y"
] | 2 | {
"Y": 60,
"Ag": 12
} | {
"Y": 5,
"Ag": 1
} | Y5Ag | AB5 | Ag-Y | 2,150.00051 | 5.119687 | 29.861118 | {
"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": [
[
12.81177858,
0.00696646,
0.00222806
],
[
15.99641244,
10.65052377,
0.00334209
],
[
-17.42529742,
-5.27546458,
... | -406.66024 | [
[
0.21208579,
0.34134014,
-0.80695931
],
[
0.01240056,
-0.09741652,
0.71026548
],
[
-0.89185168,
-0.18243897,
1.27267977
],
[
0.35615193,
-0.66048121,
-0.56400306
],
[
-0.47572964,
-0.46303261,
0.41794355
],
[
1.29659514,
-0.074... | [
-1.628465773,
-0.026917954,
0.111103463,
-0.026918346,
-2.524344629,
0.118191474,
0.11110302,
0.118191595,
-1.892941661
] | matpes-custom_67510f51969bff2ecc001ab5 | null | PBE | null | null | [
0.9014858854,
0.7170221784,
1.5647355028,
0.9387113921,
0.7844709678,
1.481777409,
1.1422993604,
1.6427132753,
1.34780902,
0.9682225528,
0.4384485116,
0.746646324,
0.7991859404,
0.5522605718,
1.2950690118,
0.2588660922,
1.5162987686,
0.5395719375,
1.3798390336,
0.7045240719,
... | null | null | [
0.009389,
0.052525,
-0.0463,
-0.003116,
-0.027118,
-0.030912,
0.00619,
-0.047249,
-0.038376,
-0.054319,
0.017085,
0.033963,
-0.020581,
-0.023963,
-0.016717,
-0.026838,
0.027669,
0.038078,
0.060641,
0.021804,
-0.060246,
0.004222,
0.009326,
0.094795,
-0.034957,
-0.090... | {
"partial_charges": [
0.266741,
0.159256,
-0.070522,
0.156799,
0.136604,
0.150603,
0.219893,
-0.099881,
0.136613,
0.296038,
0.204769,
0.065047,
-0.040958,
0.191135,
0.216463,
0.173097,
0.254463,
0.052416,
0.139655,
0.321212,
0.266472... | {
"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",
"Co",
"Te"
] | 3 | {
"Al": 1,
"Co": 1,
"Te": 2
} | {
"Al": 1,
"Co": 1,
"Te": 2
} | AlCoTe2 | ABC2 | Al-Co-Te | 108.268509 | 5.231755 | 27.067127 | {
"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": [
[
3.77716138,
0,
0
],
[
0,
7.34665625,
0.12378236
],
[
0,
4.82614616,
3.98295208
]
],
"pbc"... | -17.279976 | [
[
-0.05694125,
-0.78001351,
1.17609809
],
[
-0.61483691,
0.0932295,
-1.28828291
],
[
0.71956897,
0.32993408,
-0.06739461
],
[
-0.04779081,
0.35684993,
0.17957942
]
] | [
-0.314196298,
-1.651489234,
-0.584498172,
-1.651488339,
-0.10371816,
0.450624363,
-0.584498764,
0.450625987,
-0.636042547
] | matpes-custom_67510f51969bff2ecc001ab6 | null | PBE | null | null | [
1.412398704,
1.4305205422,
0.7944671379,
0.4023364291
] | null | null | [
-0.175299,
0.171558,
0.002188,
0.001552
] | {
"partial_charges": [
0.477408,
-0.43007,
-0.017882,
-0.029457
],
"bond_order_sums": [
2.961291,
4.547158,
3.243653,
2.97088
],
"spin_moments": [
0.000041,
-0.001509,
0.000014,
-0.000031
],
"dipoles": [
[
0.002084,
-0.013355,
0.047752
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Al",
"Cl",
"Cu",
"Ta"
] | 4 | {
"Ta": 1,
"Al": 1,
"Cu": 1,
"Cl": 2
} | {
"Ta": 1,
"Al": 1,
"Cu": 1,
"Cl": 2
} | TaAlCuCl2 | ABCD2 | Al-Cl-Cu-Ta | 114.890773 | 4.948506 | 22.978155 | {
"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": [
[
4.45769837,
0,
0
],
[
0,
5.7818097,
0
],
[
0,
0,
4.45769837
]
],
"pbc": [
true,
... | -19.114231 | [
[
0.2512194,
-0.30143185,
-0.25112293
],
[
0.29055231,
0.04507942,
0.3975057
],
[
-0.30992133,
-0.32111793,
0.06903348
],
[
-0.14749713,
0.51785316,
-1.0329611
],
[
-0.08435324,
0.0596172,
0.81754486
]
] | [
-1.631718147,
-0.32265957,
-1.156951975,
-0.322660166,
2.222594915,
-0.358267471,
-1.156954367,
-0.358254644,
-2.912238639
] | matpes-custom_67510f51969bff2ecc001ab7 | null | PBE | null | null | [
0.465870232,
0.4944325844,
0.4515900543,
1.1648759302,
0.8240444635
] | null | null | [
0.18415,
-0.152574,
0.035992,
-0.027893,
-0.039674
] | {
"partial_charges": [
-0.065883,
0.801199,
-0.096356,
-0.302847,
-0.336113
],
"bond_order_sums": [
3.417429,
3.251448,
2.1634,
2.26939,
2.135498
],
"spin_moments": [
1.283372,
0.103424,
0.083879,
0.031019,
0.03281
],
"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
} |
12 | [
"Li",
"Pd",
"Tb"
] | 3 | {
"Li": 2,
"Tb": 2,
"Pd": 8
} | {
"Li": 1,
"Tb": 1,
"Pd": 4
} | LiTbPd4 | ABC4 | Li-Pd-Tb | 201.856442 | 9.732519 | 16.82137 | {
"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": [
[
4.0124137,
0,
-0.06415355
],
[
0,
7.94067401,
0
],
[
-1.91527946,
0,
6.36610322
]
],
"pbc... | -61.467231 | [
[
-0.06673235,
-0.25938711,
0.090961
],
[
0.02588842,
0.36522728,
-0.14866953
],
[
-0.70564687,
0.05303998,
0.80446275
],
[
-0.4872096,
-0.38185809,
0.55109601
],
[
0.15221427,
-0.37420262,
0.52479139
],
[
0.13222036,
-0.0022358... | [
-2.564163065,
0.547541881,
-0.747651633,
0.547541748,
-1.819468632,
-0.444437267,
-0.747652087,
-0.444437553,
-3.095208325
] | matpes-custom_67510f51969bff2ecc001ab8 | null | PBE | null | null | [
0.2828582382,
0.3951756641,
1.0714061138,
0.828791655,
0.6622709323,
0.3325444015,
0.7931088135,
1.208797397,
1.8349739014,
1.0686623026,
1.5193574168,
1.7868757171
] | null | null | [
-0.135874,
-0.138822,
-0.072323,
-0.053394,
0.056522,
0.055294,
0.057492,
0.058209,
0.047237,
0.038923,
0.040922,
0.045815
] | {
"partial_charges": [
0.621222,
0.611278,
1.01163,
1.000206,
-0.58903,
-0.632917,
-0.571404,
-0.520311,
-0.229346,
-0.250859,
-0.242146,
-0.208324
],
"bond_order_sums": [
0.727896,
0.761485,
3.653479,
3.515243,
3.283172,
3.436498,
3.3258... | {
"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",
"In",
"Pm"
] | 3 | {
"Pm": 2,
"Dy": 1,
"In": 1
} | {
"Pm": 2,
"Dy": 1,
"In": 1
} | Pm2DyIn | ABC2 | Dy-In-Pm | 119.110154 | 7.909097 | 29.777539 | {
"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": [
[
4.9590433,
0,
0
],
[
0,
4.90089551,
0
],
[
0,
0,
4.90089551
]
],
"pbc": [
true,
... | -17.530402 | [
[
-0.1410027,
0.27432064,
-0.18678973
],
[
0.03699209,
-0.27313317,
0.13534238
],
[
0.17040948,
0.35311645,
-0.04835709
],
[
-0.06639887,
-0.35430391,
0.09980444
]
] | [
-0.625090607,
0.054544526,
0.019359518,
0.054544542,
-0.236897249,
0.139287929,
0.019359611,
0.139287967,
-0.275110124
] | matpes-custom_67510f51969bff2ecc001ab9 | null | PBE | null | null | [
0.3605883778,
0.3070630279,
0.3950557255,
0.3740334167
] | null | null | [
0.090452,
0.088789,
0.200677,
-0.379918
] | {
"partial_charges": [
0.304989,
0.304345,
0.402585,
-1.011919
],
"bond_order_sums": [
3.075405,
3.069596,
2.896619,
3.237234
],
"spin_moments": [
0.079891,
0.074265,
0.032406,
0.006584
],
"dipoles": [
[
0.009298,
-0.012709,
-0.008752
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
16 | [
"B",
"F",
"Mg"
] | 3 | {
"Mg": 8,
"B": 4,
"F": 4
} | {
"Mg": 2,
"B": 1,
"F": 1
} | Mg2BF | ABC2 | B-F-Mg | 234.373175 | 2.222413 | 14.648323 | {
"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": [
[
6.01719927,
0,
0.00020779
],
[
0,
3.62641433,
0
],
[
-0.08637483,
0,
10.74078361
]
],
"pb... | -62.340544 | [
[
-0.11030004,
-0.00726414,
-0.96966383
],
[
0.43485423,
-0.19747426,
-0.12640072
],
[
-0.05453635,
-0.0305388,
0.82545537
],
[
-0.27205853,
-0.30066393,
-0.29318868
],
[
-0.21433069,
0.63994819,
0.07443085
],
[
0.12474371,
-0.2... | [
0.466780394,
2.704243114,
-0.204952445,
2.704242943,
-0.790748166,
-0.715374357,
-0.204952098,
-0.71537443,
-0.811157286
] | matpes-custom_67510f51969bff2ecc001aba | null | PBE | null | null | [
0.9759440608,
0.4940358557,
0.8278184581,
0.5003741047,
0.678978116,
0.3282497412,
0.7777915548,
1.0396599168,
1.4172842482,
0.249019899,
0.7141824614,
1.1210967429,
0.3111747569,
0.371412946,
0.3404094685,
0.4274622311
] | null | null | [
0.436068,
0.442885,
0.462268,
0.448429,
0.642088,
0.611249,
0.626076,
0.661271,
-0.726684,
-0.742035,
-0.661471,
-0.69501,
-0.3632,
-0.382268,
-0.391757,
-0.36791
] | {
"partial_charges": [
0.830805,
0.845802,
0.875678,
0.85762,
1.286402,
1.225814,
1.257941,
1.293803,
-1.474484,
-1.481305,
-1.407058,
-1.429859,
-0.67688,
-0.661241,
-0.673487,
-0.669552
],
"bond_order_sums": [
1.943014,
1.976078,
2.0196... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"La",
"Rh"
] | 2 | {
"La": 10,
"Rh": 4
} | {
"La": 5,
"Rh": 2
} | La5Rh2 | A2B5 | La-Rh | 425.009162 | 7.035364 | 30.357797 | {
"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": [
[
6.65630932,
0,
0
],
[
0,
7.40509663,
0.04052141
],
[
-3.32815466,
-1.08757846,
8.61656582
]
]... | -84.617529 | [
[
0.10832235,
0.14235083,
-0.19581691
],
[
0.09234053,
0.34035589,
0.10861764
],
[
-0.47682339,
-0.14855777,
-0.21580241
],
[
0.19153279,
-0.42653262,
0.32403233
],
[
0.18229657,
0.00676067,
-0.0010755
],
[
-0.14232528,
-0.12172... | [
-0.299851964,
0.052320272,
0.046014903,
0.052320221,
-0.623073858,
0.122401953,
0.046014801,
0.122402145,
-0.447912868
] | matpes-custom_67510f51969bff2ecc001abb | null | PBE | null | null | [
0.2652201964,
0.3690077195,
0.5440594052,
0.5688689097,
0.1824250608,
0.3111188184,
0.2647624912,
0.525986723,
0.5757778471,
0.1491378949,
0.099401631,
0.487731176,
0.1317001434,
0.5948002849
] | null | null | [
0.098061,
0.10811,
0.067076,
0.069446,
0.08362,
0.079671,
0.102796,
0.087676,
0.074921,
0.066658,
-0.206162,
-0.213028,
-0.209557,
-0.209288
] | {
"partial_charges": [
0.415308,
0.441189,
0.477452,
0.550214,
0.457302,
0.404437,
0.420105,
0.498008,
0.716804,
0.72002,
-1.282626,
-1.274011,
-1.275449,
-1.268754
],
"bond_order_sums": [
3.234613,
3.220929,
3.552948,
3.607362,
3.363894,... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Br",
"Cu",
"Tl"
] | 3 | {
"Tl": 16,
"Cu": 8,
"Br": 40
} | {
"Tl": 2,
"Cu": 1,
"Br": 5
} | Tl2CuBr5 | AB2C5 | Br-Cu-Tl | 2,282.452444 | 5.074234 | 35.663319 | {
"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": [
[
12.24779132,
2.9192779,
-2.93213868
],
[
-3.28033434,
12.21124992,
-2.2765067
],
[
1.5905097,
3.41051162,
... | -151.313316 | [
[
0.38679543,
0.24275179,
-0.0527471
],
[
0.15908537,
-0.41255539,
0.06363424
],
[
0.47635679,
-1.79672702,
-0.09850399
],
[
-0.37107302,
0.11200138,
-0.44485971
],
[
0.3592693,
-0.25267457,
-0.07079455
],
[
0.87631331,
-1.73751... | [
-2.074719601,
0.568155504,
-0.248308117,
0.568155022,
-2.540428217,
-0.226071263,
-0.248308117,
-0.226071362,
-2.117076555
] | matpes-custom_67510f51969bff2ecc001abc | null | PBE | null | null | [
0.4596970663,
0.4467207419,
1.8614098989,
0.5900336066,
0.4448940734,
2.2000321489,
0.9298752433,
0.8098860736,
1.8570474436,
1.5023086042,
0.4627121058,
1.9684750854,
1.2393675212,
2.0414369558,
1.3690185725,
3.6494429546,
1.226307735,
0.6375486604,
3.7111307485,
0.6744622531,... | null | null | [
0.250865,
0.263213,
0.193807,
0.183331,
0.245351,
0.221539,
0.191182,
0.269628,
0.185099,
0.244019,
0.198056,
0.170518,
0.195978,
0.236621,
0.254627,
0.296146,
0.329094,
0.286852,
0.328584,
0.300532,
0.331006,
0.297875,
0.282714,
0.307061,
-0.08866,
-0.242483,
-0.... | {
"partial_charges": [
0.561638,
0.559342,
0.507541,
0.538158,
0.557847,
0.497136,
0.544829,
0.61434,
0.53755,
0.667638,
0.554915,
0.459944,
0.53775,
0.592041,
0.565224,
0.721645,
0.392522,
0.405975,
0.426389,
0.402167,
0.439405,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Hf",
"I",
"Ir",
"Zn"
] | 4 | {
"Hf": 1,
"Zn": 1,
"Ir": 2,
"I": 1
} | {
"Hf": 1,
"Zn": 1,
"Ir": 2,
"I": 1
} | HfZnIr2I | ABCD2 | Hf-I-Ir-Zn | 105.803553 | 11.853112 | 21.160711 | {
"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": [
[
4.62826836,
0,
0
],
[
0,
4.93927477,
0
],
[
0,
0,
4.62826836
]
],
"pbc": [
true,
... | -25.058688 | [
[
0.22242019,
-1.25933145,
-0.2022233
],
[
-0.50309998,
0.10054648,
-0.26699868
],
[
0.1449295,
0.87792702,
0.14443158
],
[
-0.30374234,
0.16490515,
0.91828015
],
[
0.43949264,
0.1159528,
-0.59348975
]
] | [
0.017254276,
-0.461740107,
0.296171981,
-0.461740071,
-0.483470955,
-0.243268909,
0.296172253,
-0.243268712,
1.439877385
] | matpes-custom_67510f51969bff2ecc001abd | null | PBE | null | null | [
1.2947125955,
0.5783662159,
0.9014548761,
0.9811684623,
0.7475486043
] | null | null | [
0.214727,
-0.100653,
-0.096872,
-0.09011,
0.072908
] | {
"partial_charges": [
1.012499,
-0.168323,
-0.456343,
-0.446791,
0.058957
],
"bond_order_sums": [
3.429952,
4.939487,
4.234014,
4.27873,
2.95272
],
"spin_moments": [
-0.001197,
-0.000126,
0.000243,
0.000304,
0.000055
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
64 | [
"Bi",
"Ga",
"K"
] | 3 | {
"K": 24,
"Ga": 16,
"Bi": 24
} | {
"K": 3,
"Ga": 2,
"Bi": 3
} | K3Ga2Bi3 | A2B3C3 | Bi-Ga-K | 2,253.18994 | 5.209995 | 35.206093 | {
"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": [
[
9.610338,
0.00000184,
0
],
[
-4.80516528,
14.09897624,
0
],
[
0,
9.8e-7,
16.6292068
]
],
... | -170.28995 | [
[
-1.22171836,
0.31760089,
-0.40431539
],
[
-0.35344364,
0.17197929,
-0.47215758
],
[
0.08041488,
0.20321703,
-0.00359464
],
[
0.26980704,
0.47840555,
0.42419113
],
[
-0.68628521,
-1.27992658,
-0.07646126
],
[
0.02751244,
-0.383... | [
-3.102176048,
-0.168929527,
0.167471738,
-0.168929946,
-1.819265984,
0.319744408,
0.167471814,
0.319744683,
-2.277526785
] | matpes-custom_67510f51969bff2ecc001abe | null | PBE | null | null | [
1.3254950061,
0.6143549977,
0.2185786715,
0.6939782589,
1.4543196911,
0.3955558157,
1.8532369416,
1.9381478112,
0.9138350637,
0.3446405604,
0.7221676343,
0.5018167125,
0.776415054,
2.4421213896,
0.6807226273,
0.5253008051,
0.8692463048,
1.1929814253,
0.726633713,
0.6447967895,
... | null | null | [
0.524706,
0.358024,
0.404627,
0.393541,
0.552497,
0.334476,
0.534525,
0.449701,
0.384442,
0.397637,
0.438534,
0.39546,
0.361573,
0.661346,
0.412127,
0.395939,
0.388956,
0.462375,
0.382497,
0.336175,
0.371946,
0.442431,
0.425057,
0.436374,
-0.374591,
-0.129273,
-0.... | {
"partial_charges": [
0.758314,
0.67296,
0.729609,
0.717329,
0.699878,
0.652009,
0.693396,
0.672934,
0.674323,
0.69434,
0.665631,
0.674075,
0.682013,
0.769153,
0.696585,
0.717177,
0.627603,
0.64251,
0.713435,
0.661158,
0.6994,
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 | [
"Cd",
"Sc",
"Y"
] | 3 | {
"Y": 1,
"Sc": 1,
"Cd": 2
} | {
"Y": 1,
"Sc": 1,
"Cd": 2
} | YScCd2 | ABC2 | Cd-Sc-Y | 96.897487 | 6.146789 | 24.224372 | {
"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": [
[
5.15555991,
0,
0
],
[
2.57777996,
4.46484585,
0
],
[
2.57777996,
1.48828195,
4.20949704
]
],
... | -14.08644 | [
[
-0.23338537,
0.97944051,
-0.41285454
],
[
0.01168132,
-0.64063523,
-0.17832297
],
[
0.19249299,
-0.42755291,
0.31439709
],
[
0.02921106,
0.08874762,
0.27678042
]
] | [
0.008070925,
-0.060959479,
0.107346811,
-0.060959632,
-1.757306932,
1.250916555,
0.107346812,
1.250916672,
-2.118111284
] | matpes-custom_67510f51969bff2ecc001abf | null | PBE | null | null | [
1.0882193321,
0.6650932512,
0.5645357139,
0.2921246771
] | null | null | [
-0.078265,
-0.044656,
0.059217,
0.063703
] | {
"partial_charges": [
0.580502,
0.460485,
-0.501176,
-0.539812
],
"bond_order_sums": [
2.876216,
2.479378,
3.109621,
3.036282
],
"spin_moments": [
0.129685,
0.166787,
0.008277,
0.012979
],
"dipoles": [
[
-0.002943,
0.016768,
0.016345
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"B",
"Na",
"Se"
] | 3 | {
"Na": 5,
"B": 2,
"Se": 5
} | {
"Na": 5,
"B": 2,
"Se": 5
} | Na5B2Se5 | A2B5C5 | B-Na-Se | 253.841342 | 3.476038 | 21.153445 | {
"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": [
[
3.83052469,
0,
0
],
[
-1.91526235,
6.52858016,
0.17933364
],
[
0,
-2.86843263,
10.0716582
]
]... | -42.705629 | [
[
0.27674043,
0.12561065,
-0.02367168
],
[
-0.11703491,
0.06460317,
0.15334873
],
[
-0.09547905,
-0.12935096,
-0.3892747
],
[
-0.05083123,
0.06050141,
0.13333823
],
[
0.17090061,
-0.01007513,
-0.10953267
],
[
-0.16370548,
0.1025... | [
-2.744590529,
-0.28641836,
0.202214924,
-0.286416913,
-0.328525866,
-0.026834169,
0.202215131,
-0.026834401,
0.377479838
] | matpes-custom_67510f51969bff2ecc001ac0 | null | PBE | null | null | [
0.3048338062,
0.2034369011,
0.4211682703,
0.1549945745,
0.2032386099,
0.392559126,
1.9577442757,
0.5617240441,
0.6482981217,
1.5904076986,
0.3124310248,
0.2099970392
] | null | null | [
0.376334,
0.406522,
0.367695,
0.373596,
0.403873,
-0.216682,
-0.243252,
-0.418582,
-0.184705,
-0.124974,
-0.364279,
-0.375545
] | {
"partial_charges": [
0.731348,
0.760837,
0.71133,
0.715284,
0.753018,
0.321946,
0.319829,
-1.029012,
-0.782837,
-0.736574,
-0.973909,
-0.79126
],
"bond_order_sums": [
0.758543,
0.632722,
0.754964,
0.77577,
0.64419,
3.005337,
3.14692,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"K",
"Na",
"Rb",
"Sn"
] | 4 | {
"K": 2,
"Rb": 1,
"Na": 1,
"Sn": 1
} | {
"K": 2,
"Rb": 1,
"Na": 1,
"Sn": 1
} | K2RbNaSn | ABCD2 | K-Na-Rb-Sn | 293.071818 | 1.730187 | 58.614364 | {
"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": [
[
6.8882917,
0,
0
],
[
0,
6.8882917,
0
],
[
0,
0,
6.17662163
]
],
"pbc": [
true,
... | -7.894621 | [
[
0.07337058,
0.05335076,
-0.00712505
],
[
0.12940948,
-0.20167338,
0.0378954
],
[
-0.11676199,
-0.03455772,
-0.01750734
],
[
0.16767824,
0.40757162,
-0.01970737
],
[
-0.25369632,
-0.22469128,
0.00644435
]
] | [
-0.199719171,
-0.011454345,
0.005326032,
-0.011454257,
-0.424934658,
-0.034481107,
0.005326027,
-0.034481055,
0.140459623
] | matpes-custom_67510f51969bff2ecc001ac1 | null | PBE | null | null | [
0.0909962194,
0.2426005504,
0.1230207514,
0.4411564326,
0.3389535717
] | null | null | [
0.159025,
0.17767,
0.238034,
0.102131,
-0.676861
] | {
"partial_charges": [
0.411026,
0.445812,
0.228611,
0.339371,
-1.42482
],
"bond_order_sums": [
1.177063,
1.157101,
0.746746,
1.039469,
2.560716
],
"spin_moments": [
0.016797,
0.032416,
-0.024077,
0.007457,
0.507421
],
"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 | [
"Cd",
"Ho",
"Pd"
] | 3 | {
"Ho": 36,
"Cd": 18,
"Pd": 18
} | {
"Ho": 2,
"Cd": 1,
"Pd": 1
} | Ho2CdPd | ABC2 | Cd-Ho-Pd | 1,693.619381 | 9.68354 | 23.522491 | {
"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": [
[
10.74363063,
0,
0
],
[
0,
10.74363063,
0
],
[
0,
0,
14.67282296
]
],
"pbc": [
true,... | -305.596396 | [
[
-1.60873357,
-0.76483098,
-1.57457092
],
[
0.20866813,
-1.09047894,
1.95156
],
[
1.21833556,
-0.40444802,
-1.85630625
],
[
0.80433054,
-0.37142824,
0.41289379
],
[
-0.47387988,
-0.45748399,
-1.42145255
],
[
0.96449247,
0.83958... | [
-2.595475024,
-0.498819797,
0.283888903,
-0.498819784,
-2.737176596,
-0.12007653,
0.283889298,
-0.12007618,
-3.786248085
] | matpes-custom_67510f51969bff2ecc001ac2 | null | PBE | null | null | [
2.3774489919,
2.2452779651,
2.2569432052,
0.9774394287,
1.5666464482,
2.1840864323,
2.004952498,
1.2365642849,
0.8804373799,
1.8468689142,
1.2649286669,
1.5776681608,
1.341474165,
0.5330850436,
0.9964791922,
0.2924408841,
0.2006316073,
0.8678376565,
1.0027623512,
0.457388244,
... | null | null | [
0.030177,
0.005312,
0.024558,
0.025475,
0.017219,
0.032069,
0.008987,
0.011352,
0.043625,
0.038657,
0.046125,
0.021191,
0.02069,
0.0446,
0.053832,
0.065758,
0.058471,
0.053712,
0.075944,
0.047055,
0.076223,
0.013817,
-0.02194,
0.050567,
0.017905,
0.065665,
0.04146... | {
"partial_charges": [
1.06539,
1.052252,
0.977972,
1.031531,
0.999557,
1.008505,
0.8799,
1.092073,
0.985914,
1.03031,
0.94362,
1.043253,
1.087858,
0.98462,
0.940954,
1.023833,
0.869713,
1.01726,
0.989403,
1.004179,
0.930011,
1.10... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Cu",
"Mn",
"Pb"
] | 3 | {
"Mn": 2,
"Cu": 1,
"Pb": 1
} | {
"Mn": 2,
"Cu": 1,
"Pb": 1
} | Mn2CuPb | ABC2 | Cu-Mn-Pb | 69.303872 | 9.119806 | 17.325968 | {
"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": [
[
3.18257864,
0,
0
],
[
0,
3.14229221,
0.1039494
],
[
0,
2.96450118,
7.02804479
]
],
"pbc":... | -23.398925 | [
[
-0.38449846,
-0.46036782,
0.28134656
],
[
-0.64006562,
0.08163055,
0.37271218
],
[
0.80649598,
0.49030155,
-1.07138904
],
[
0.2180681,
-0.11156429,
0.4173303
]
] | [
-2.386285144,
-0.672213163,
3.353014609,
-0.672213758,
-3.942761077,
1.795162428,
3.353015991,
1.79516229,
-2.889063531
] | matpes-custom_67510f51969bff2ecc001ac3 | null | PBE | null | null | [
0.6625205523,
0.7451589855,
1.427832571,
0.4839058445
] | null | null | [
-0.114609,
-0.018376,
0.168337,
-0.035351
] | {
"partial_charges": [
-0.068902,
0.005985,
0.021025,
0.041893
],
"bond_order_sums": [
3.675206,
3.263951,
2.842617,
3.242301
],
"spin_moments": [
3.408671,
3.423979,
0.15647,
-0.043571
],
"dipoles": [
[
-0.011427,
-0.012481,
-0.040785
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"La",
"Sb",
"Ta"
] | 3 | {
"La": 18,
"Ta": 18,
"Sb": 36
} | {
"La": 1,
"Ta": 1,
"Sb": 2
} | LaTaSb2 | ABC2 | La-Sb-Ta | 1,887.314223 | 8.922236 | 26.212698 | {
"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": [
[
11.53059056,
0.02019724,
-0.8879834
],
[
13.48615485,
10.82922951,
-1.3319751
],
[
1.50451158,
0.53077317,
... | -444.263186 | [
[
0.88440521,
0.60987547,
-0.58919359
],
[
-0.75285203,
1.39044302,
0.03596586
],
[
0.24542973,
-0.27151228,
0.33488007
],
[
0.25600982,
-0.78423722,
-0.04027264
],
[
-0.47999748,
1.15694405,
-0.19051179
],
[
-0.42845648,
2.4923... | [
-6.263181405,
-1.229378888,
0.701975745,
-1.229378684,
-5.153014652,
-0.890317379,
0.701975454,
-0.890317767,
-5.828283462
] | matpes-custom_67510f51969bff2ecc001ac5 | null | PBE | null | null | [
1.2252631354,
1.581585127,
0.4960839968,
0.8259485037,
1.2669695568,
2.6008395513,
0.8197670535,
1.5104408752,
1.2434238312,
1.5785637408,
2.6975011075,
2.2102479173,
1.342541175,
1.3983857714,
1.0530375695,
1.257946177,
1.0765718883,
0.9771071186,
1.5189449307,
1.8940577942,
... | null | null | [
0.479205,
0.473853,
0.507256,
0.440747,
0.486302,
0.466775,
0.500308,
0.504961,
0.421218,
0.45236,
0.503762,
0.52419,
0.458967,
0.490211,
0.414503,
0.513025,
0.556823,
0.533435,
0.327184,
0.346369,
0.327958,
0.304719,
0.364554,
0.265122,
0.30256,
0.325698,
0.32064... | {
"partial_charges": [
0.966081,
0.928668,
0.978602,
0.906027,
1.032504,
0.926839,
0.899139,
0.947733,
0.905972,
0.903105,
0.963837,
0.95862,
0.965102,
0.987836,
0.862501,
0.991117,
0.971172,
0.985768,
0.297365,
0.247906,
0.21651,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Er",
"Li",
"Ni",
"Si"
] | 4 | {
"Li": 18,
"Er": 18,
"Si": 18,
"Ni": 18
} | {
"Li": 1,
"Er": 1,
"Si": 1,
"Ni": 1
} | LiErSiNi | ABCD | Er-Li-Ni-Si | 1,067.479982 | 7.307474 | 14.826111 | {
"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": [
[
13.13173164,
0,
0
],
[
4.37724388,
7.5816088,
0
],
[
6.56586582,
3.79080441,
10.72201398
]
],... | -336.580147 | [
[
0.65835421,
-0.65362161,
-0.7017557
],
[
-0.08069118,
-0.25456873,
0.15443361
],
[
0.2190364,
0.12436508,
-0.20613939
],
[
-0.44294232,
0.26058734,
-0.20892024
],
[
0.03814275,
0.91823662,
0.59096895
],
[
0.02310973,
0.3803082... | [
-5.998604829,
-0.784694149,
0.334290111,
-0.78469423,
-6.700522303,
-1.129733389,
0.334289894,
-1.129732613,
-5.757776313
] | matpes-custom_67510f51969bff2ecc001ac6 | null | PBE | null | null | [
1.1632336555,
0.3084899427,
0.3254797471,
0.5547533932,
1.0926379362,
0.725135072,
0.641490002,
0.4049439159,
1.610522383,
0.828527881,
0.9816621166,
1.4619778994,
1.1527342937,
1.0436335219,
0.7563412165,
1.1941428522,
0.595154957,
0.9247086341,
2.3014357512,
4.0563349332,
2... | null | null | [
0.243881,
0.139584,
0.1795,
0.145086,
0.151548,
0.150592,
0.1199,
0.177793,
0.196229,
0.174738,
0.222092,
0.130755,
0.186743,
0.150396,
0.152549,
0.163365,
0.173512,
0.246269,
0.527039,
0.624579,
0.662554,
0.64875,
0.586982,
0.621003,
0.594102,
0.636549,
0.539502,... | {
"partial_charges": [
0.723187,
0.679945,
0.657469,
0.662599,
0.651795,
0.674889,
0.641663,
0.690833,
0.67454,
0.70536,
0.720124,
0.634285,
0.704382,
0.636812,
0.684473,
0.646666,
0.692954,
0.711592,
1.06183,
1.020459,
1.118997,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
72 | [
"Os",
"Sc",
"Sr"
] | 3 | {
"Sr": 18,
"Sc": 36,
"Os": 18
} | {
"Sr": 1,
"Sc": 2,
"Os": 1
} | SrSc2Os | ABC2 | Os-Sc-Sr | 1,611.926195 | 6.819352 | 22.387864 | {
"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": [
[
13.57313568,
0,
0
],
[
0,
9.24689758,
0
],
[
0,
0,
12.84307194
]
],
"pbc": [
true,
... | -414.152137 | [
[
2.3944404,
-1.2242123,
1.49034086
],
[
1.87424553,
-0.67285553,
0.70974099
],
[
0.90679498,
-0.10786811,
3.11251501
],
[
-0.67560582,
-0.05753486,
0.20670764
],
[
-0.36841668,
-0.79411898,
2.57648031
],
[
0.20809124,
-0.161573... | [
-4.460193022,
0.078508112,
-0.227716021,
0.078507759,
-3.935154258,
-0.205937111,
-0.22771622,
-0.205937323,
-3.320186617
] | matpes-custom_67510f51969bff2ecc001ac7 | null | PBE | null | null | [
3.0745985858,
2.1140631835,
3.2437112005,
0.7088593179,
2.7211406785,
0.7241938285,
1.2406554159,
1.3357129969,
0.7861486927,
1.7187414929,
1.9374681763,
1.0892141465,
1.8248833769,
0.9251740457,
1.164178413,
0.6963362521,
3.1120802599,
3.7607331615,
2.6265328432,
0.8598954951,... | null | null | [
-0.065778,
-0.040556,
0.022494,
-0.043898,
-0.048784,
0.018743,
-0.035769,
-0.050548,
-0.011793,
-0.038721,
-0.039849,
-0.031797,
-0.035427,
-0.022297,
-0.028124,
-0.004508,
-0.02758,
-0.039079,
0.077121,
0.085283,
0.029898,
0.090205,
0.066942,
0.101185,
0.084309,
0... | {
"partial_charges": [
0.473171,
0.595799,
0.585834,
0.565069,
0.465774,
0.585698,
0.546739,
0.520134,
0.572174,
0.451606,
0.577833,
0.61905,
0.562719,
0.496588,
0.588591,
0.551108,
0.546554,
0.552735,
0.582546,
0.694654,
0.34134,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Be",
"Cr",
"O",
"Ti"
] | 4 | {
"Ti": 2,
"Be": 1,
"Cr": 1,
"O": 1
} | {
"Ti": 2,
"Be": 1,
"Cr": 1,
"O": 1
} | Ti2BeCrO | ABCD2 | Be-Cr-O-Ti | 69.081054 | 4.152286 | 13.816211 | {
"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": [
[
4.90045511,
0,
0
],
[
0,
2.87664405,
0
],
[
0,
0,
4.90045511
]
],
"pbc": [
true,
... | -32.302483 | [
[
0.07689391,
-1.43185799,
2.26988961
],
[
0.62179101,
1.05226982,
0.03241756
],
[
-0.0603894,
-1.13907506,
0.08386731
],
[
0.48280281,
-0.12644849,
0.6050432
],
[
-1.12109833,
1.64511172,
-2.99121768
]
] | [
-1.017510174,
1.259963859,
-4.579579235,
1.259969351,
1.224759813,
7.361465515,
-4.579580272,
7.361464742,
-12.985963524
] | matpes-custom_67510f51969bff2ecc001ac8 | null | PBE | null | null | [
2.6848703541,
1.2226801431,
1.1437537312,
0.7843245807,
3.5931375212
] | null | null | [
0.379113,
0.161233,
0.187482,
-0.011533,
-0.716294
] | {
"partial_charges": [
0.619032,
0.39626,
0.275459,
-0.599361,
-0.69139
],
"bond_order_sums": [
3.481687,
2.979623,
2.282397,
3.575949,
2.66014
],
"spin_moments": [
-0.740505,
-1.101492,
-0.109458,
3.982779,
-0.05071
],
"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 | [
"Au",
"Rb",
"Zn"
] | 3 | {
"Rb": 18,
"Zn": 12,
"Au": 24
} | {
"Rb": 3,
"Zn": 2,
"Au": 4
} | Rb3(ZnAu2)2 | A2B3C4 | Au-Rb-Zn | 1,603.955787 | 7.29925 | 29.702885 | {
"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": [
[
14.05786983,
0,
0
],
[
-4.6859566,
12.58679124,
-0.8190635
],
[
0,
-2.30322652,
9.21467051
]
... | -108.900893 | [
[
-1.81530971,
-1.49750803,
0.19694295
],
[
-0.124322,
-0.89842325,
0.18217285
],
[
-0.31189289,
0.34939372,
-0.22013871
],
[
-0.2858255,
0.38747898,
0.32513479
],
[
0.47744383,
0.60907551,
0.27028188
],
[
0.33816601,
0.86855727... | [
-3.15960603,
-0.455375058,
-0.064468997,
-0.455375119,
-3.434787566,
-0.282118581,
-0.064469297,
-0.282118385,
-2.851108292
] | matpes-custom_67510f51969bff2ecc001ac9 | null | PBE | null | null | [
2.3614965951,
0.9250985045,
0.5175076792,
0.5809895077,
0.8197425708,
1.4483303544,
0.7563648699,
0.7141602101,
1.3306306888,
2.2919449246,
2.2240357621,
1.636750231,
1.6637865156,
0.3917692229,
1.0833626784,
0.5954929671,
0.6976476506,
1.0740625494,
0.7521072363,
0.2188566878,... | null | null | [
0.221206,
0.211434,
0.205536,
0.193556,
0.223957,
0.225604,
0.2101,
0.191692,
0.218506,
0.239256,
0.223385,
0.224957,
0.20149,
0.213646,
0.195943,
0.190558,
0.208249,
0.210206,
0.020215,
0.020752,
0.014138,
-0.019506,
-0.000806,
0.017747,
-0.021259,
0.019623,
0.00... | {
"partial_charges": [
0.659376,
0.664295,
0.645545,
0.620863,
0.640007,
0.652871,
0.634119,
0.643455,
0.585005,
0.647561,
0.669672,
0.628323,
0.627449,
0.645584,
0.655235,
0.588557,
0.651483,
0.626471,
0.105508,
0.036242,
0.093835,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Pd",
"Sc",
"Sn"
] | 3 | {
"Sc": 12,
"Sn": 24,
"Pd": 24
} | {
"Sc": 1,
"Sn": 2,
"Pd": 2
} | Sc(SnPd)2 | AB2C2 | Pd-Sc-Sn | 1,198.206683 | 8.235561 | 19.970111 | {
"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": [
[
15.85432296,
0,
0
],
[
0,
7.92716148,
0
],
[
0,
0,
9.53380647
]
],
"pbc": [
true,
... | -311.238609 | [
[
-0.156914,
2.71168022,
-0.27564203
],
[
-0.24707268,
0.67412831,
0.2068352
],
[
-0.14092563,
0.28864689,
0.2771659
],
[
0.62023453,
-1.27687299,
-0.11249758
],
[
-1.55229372,
-2.7381403,
-0.34941349
],
[
-1.53110493,
0.7573281... | [
-5.186370582,
-0.02810692,
-0.157212946,
-0.028106118,
-4.326675828,
-0.204293038,
-0.15721368,
-0.204293914,
-5.939492151
] | matpes-custom_67510f51969bff2ecc001aca | null | PBE | null | null | [
2.7301666886,
0.7471778152,
0.4242617075,
1.4239912957,
3.1668782551,
1.7277549537,
0.9526916824,
1.2486415286,
0.6464127292,
0.9677632157,
0.9025898132,
1.3338407681,
2.5666734533,
2.3814046047,
1.4308330949,
1.5565580931,
2.5484650435,
0.4123029014,
1.4142742679,
2.8902874738... | null | null | [
0.153026,
0.129637,
0.097033,
0.157259,
0.174826,
0.157953,
0.097589,
0.077295,
0.112006,
0.172398,
0.096739,
0.088574,
-0.435822,
-0.453417,
-0.505294,
-0.377775,
-0.476554,
-0.387691,
-0.434356,
-0.421189,
-0.423252,
-0.44184,
-0.479713,
-0.516001,
-0.356502,
-0.5... | {
"partial_charges": [
0.584037,
0.559003,
0.558253,
0.603026,
0.633534,
0.577915,
0.562315,
0.510739,
0.56909,
0.66449,
0.56284,
0.508874,
-0.210188,
-0.237184,
-0.222109,
-0.210985,
-0.272018,
-0.256565,
-0.153001,
-0.192211,
-0.212... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"Pt",
"Re",
"S",
"Sc"
] | 4 | {
"Sc": 24,
"Re": 12,
"Pt": 12,
"S": 12
} | {
"Sc": 2,
"Re": 1,
"Pt": 1,
"S": 1
} | Sc2RePtS | ABCD2 | Pt-Re-S-Sc | 1,141.980129 | 8.781546 | 19.033002 | {
"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": [
[
9.4448817,
0,
0
],
[
0,
12.80163681,
0
],
[
0,
0,
9.4448817
]
],
"pbc": [
true,
... | -436.059958 | [
[
0.21534725,
1.33600524,
1.58779365
],
[
-1.37002579,
-0.288669,
0.13067485
],
[
-0.03761891,
-0.32619373,
-0.08538286
],
[
-1.88186654,
1.27796042,
-0.72544999
],
[
-0.22729007,
-0.65752671,
-0.03234068
],
[
0.35752542,
-0.218... | [
-3.333493778,
-0.643669298,
0.385195361,
-0.643669077,
-6.534646546,
0.182731087,
0.385195274,
0.182731173,
-3.821364784
] | matpes-custom_67510f51969bff2ecc001acb | null | PBE | null | null | [
2.0862341945,
1.4061921537,
0.3392753523,
2.387652026,
0.6964539252,
0.7970261878,
0.6776112877,
2.5356271567,
1.1769899689,
1.9657390759,
2.6643242058,
1.8388585024,
0.6330953043,
0.7412980793,
0.3342454019,
1.0893701603,
0.9582615379,
1.0921989365,
0.6222356193,
0.363450004,
... | null | null | [
0.371428,
0.358225,
0.241272,
0.234726,
0.309121,
0.267839,
0.213418,
0.279686,
0.272404,
0.293002,
0.321614,
0.322975,
0.293593,
0.289708,
0.333857,
0.341685,
0.245445,
0.301968,
0.247616,
0.228061,
0.327491,
0.330701,
0.257986,
0.305697,
0.115217,
0.168586,
0.08... | {
"partial_charges": [
1.118213,
1.129202,
1.072267,
1.127545,
1.123808,
1.077779,
1.078647,
1.12124,
1.065274,
1.033685,
1.087534,
1.138537,
1.161093,
1.154392,
1.115325,
1.081088,
1.171163,
1.107405,
1.051356,
1.129766,
1.116692,
... | {
"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",
"Bi",
"K",
"Sb"
] | 4 | {
"K": 32,
"Bi": 16,
"Sb": 16,
"Au": 8
} | {
"K": 4,
"Bi": 2,
"Sb": 2,
"Au": 1
} | K4Bi2Sb2Au | AB2C2D4 | Au-Bi-K-Sb | 2,599.950322 | 5.185276 | 36.110421 | {
"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": [
[
13.97814748,
-0.13915928,
-0.09467626
],
[
2.98207438,
15.26626008,
2.3355227
],
[
2.98207438,
7.77780202,
... | -195.757404 | [
[
0.19104181,
0.25390702,
0.03424078
],
[
-0.4300365,
-0.70766529,
0.89112992
],
[
-0.71871167,
1.04887186,
-0.7334202
],
[
0.13569195,
0.16719528,
0.597749
],
[
1.07586728,
0.3207162,
0.07639581
],
[
0.65742644,
0.02765469,
... | [
-1.764536821,
-0.943984017,
-0.454870298,
-0.943983873,
-2.042735469,
-0.085410625,
-0.454870248,
-0.085410626,
-1.640983808
] | matpes-custom_67510f51969bff2ecc001acc | null | PBE | null | null | [
0.3195906428,
1.2164843149,
1.4678500717,
0.6353506386,
1.1252491301,
0.7825374112,
0.6908123686,
0.727359212,
0.3937918797,
0.2902595278,
1.1733229176,
1.5326517356,
1.0350748279,
0.8770134404,
0.6453873127,
0.7976178763,
1.9927748328,
1.634052486,
0.8984558399,
1.6205554208,
... | null | null | [
0.297261,
0.305374,
0.336225,
0.357708,
0.425495,
0.334625,
0.290009,
0.311546,
0.305422,
0.307375,
0.323633,
0.383006,
0.290117,
0.363425,
0.304078,
0.341551,
0.457229,
0.351848,
0.285449,
0.420145,
0.352196,
0.328597,
0.289389,
0.462481,
0.329073,
0.337772,
0.30... | {
"partial_charges": [
0.625113,
0.675407,
0.667039,
0.650503,
0.699818,
0.646027,
0.663963,
0.621118,
0.662139,
0.601563,
0.640909,
0.663557,
0.66333,
0.638909,
0.609357,
0.681166,
0.673631,
0.629073,
0.608006,
0.67168,
0.67958,
... | {
"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",
"Bi",
"Pm"
] | 3 | {
"Pm": 18,
"Ag": 36,
"Bi": 18
} | {
"Pm": 1,
"Ag": 2,
"Bi": 1
} | PmAg2Bi | ABC2 | Ag-Bi-Pm | 1,779.504651 | 9.569329 | 24.715342 | {
"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": [
[
9.73590054,
0,
0
],
[
0,
13.51952706,
0
],
[
0,
0,
13.51952706
]
],
"pbc": [
true,
... | -267.325429 | [
[
-0.11787185,
0.85420942,
0.42290148
],
[
0.73931114,
1.19530477,
1.35247442
],
[
1.09941789,
1.70940139,
0.15972195
],
[
-0.55226042,
0.91486599,
1.61116032
],
[
-0.72950314,
3.36864096,
0.74622088
],
[
-0.40598625,
-0.0113563... | [
-2.553084757,
-0.061121705,
-0.104911796,
-0.061121577,
-3.258226683,
0.029792614,
-0.104911836,
0.029792477,
-3.337339296
] | matpes-custom_67510f51969bff2ecc001acd | null | PBE | null | null | [
0.9604234316,
1.9505182675,
2.0386966205,
1.9333413894,
3.5265794122,
0.5543898314,
1.0326588733,
1.6719153855,
1.0682927003,
2.2640710117,
1.3097724523,
0.8317884553,
0.7425329465,
2.6000256978,
1.6491565128,
2.4774423442,
2.3894238084,
1.0768056448,
0.7063902078,
0.8199010098... | null | null | [
0.251292,
0.270745,
0.266735,
0.247609,
0.27616,
0.256139,
0.233353,
0.263005,
0.254431,
0.287148,
0.219005,
0.232137,
0.292217,
0.262847,
0.303349,
0.270266,
0.220745,
0.258733,
0.050045,
0.062719,
0.049683,
0.040234,
0.028665,
0.061513,
0.065333,
0.099681,
0.054... | {
"partial_charges": [
1.05307,
1.061436,
1.108483,
1.103368,
1.085273,
1.081849,
1.059719,
1.072901,
1.082964,
1.11095,
1.081637,
1.088353,
1.104973,
1.083649,
1.084415,
1.093986,
1.084179,
1.073637,
-0.35689,
-0.263512,
-0.314651,
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
6 | [
"Tl",
"W"
] | 2 | {
"Tl": 2,
"W": 4
} | {
"Tl": 1,
"W": 2
} | TlW2 | AB2 | Tl-W | 116.604915 | 16.293198 | 19.434152 | {
"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": [
[
1.58486427,
6.47408859,
-0.46752556
],
[
-1.58486427,
6.47408859,
-0.46752556
],
[
0,
1.54651111,
5.570... | -51.088778 | [
[
0.13390563,
-0.8940105,
-1.76668162
],
[
0.10123002,
0.41776679,
1.89442723
],
[
0.5787504,
0.87451579,
-1.31492026
],
[
-0.12201095,
-1.11326121,
0.71748328
],
[
-0.32061387,
0.94890712,
0.61709331
],
[
-0.37126122,
-0.233917... | [
-2.840170023,
-0.690677344,
0.369869366,
-0.690677903,
-4.185491075,
-1.420784776,
0.369868123,
-1.420777963,
-7.24008211
] | matpes-custom_67510f51969bff2ecc001ace | null | PBE | null | null | [
1.9845275101,
1.9425836243,
1.681887387,
1.3300449055,
1.1764446988,
0.462903709
] | null | null | [
-0.184315,
-0.192448,
0.084422,
0.086787,
0.10092,
0.104635
] | {
"partial_charges": [
0.035144,
0.05418,
-0.033012,
-0.017947,
-0.006428,
-0.031937
],
"bond_order_sums": [
3.376682,
3.480282,
5.531065,
5.566453,
5.425477,
5.460263
],
"spin_moments": [
-0.000057,
-0.000136,
0.000526,
0.000248,
0.000147,
... | {
"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.